Zimmermann Ilona

Modeling and Numerical Simulation
of Partially Premixed Flames
Ilona Zimmermann
Universität der Bundeswehr München
Fakultät für Luft- und Raumfahrttechnik
Thema der Dissertation:

Modeling and Numerical Simulation of Partially Premixed Flames
Verfasser: Ilona Zimmermann
Promotionsausschuss:
Vorsitzender: Prof. Dr. sc. techn. Jörn Sesterhenn

1. Berichterstatter: Prof. Dr. rer. nat. Michael Pfitzner
2. Berichterstatter: Prof. Wolfgang Polifke, Ph.D.
Tag der Prüfung: 21.07.2009
Mit der Promotion erlangter akademischer Grad:

Doktor der Ingenieurwissenschaften (Dr. Ing.)
Neubiberg, den 16.11.2009

Acknowledgements
This work was carried out at the University of Armed Forces Munich, Institute for
Thermodynamics.
I would like to express my sincere thank to Professor M. Pfitzner for his guidance
and encouraging supervision during the entire project. He offered me the possibility
to gain an insight to many different subjects. I am greatful to Professor Polifke who
agreed to assist my work as co-examiner.
I would also like to thank my colleagues of the Institute for Thermodynamics for
interesting discussions, and my colleagues at ANSYS for the fantastic working atmo-
sphere. Furthermore I would like to thank my friends who supported all the time.
Danksagung
Ein ganz besonderer Dank gilt natürlich meiner Familie für die stetige Unterstützung
auf meinem Lebensweg und die Liebe die sie mir schenken. Vor allem mein Mann Mario
gab mir stets den notwendigen Rückhalt und hat mich immer wieder auf meinem Weg
bestärkt.
Abstract
The demands on motor vehicles are steadily increasing. They have to be powerful and
competitive but also environmentally friendly. This is not only due to the tight pol-
lutant emission regulations, but also due to public interests. Although alternatives to
internal combustion engines like hybrid or electro vehicles are under investigation and
are already used for certain applications, it will take several decades until a wider use is
possible. Thus conventional internal combustion engines have to be improved further.
There is still potential like downsizing with supercharger, variable valve stroke or vari-
able compression. But to be able to further improve the internal combustion engines,
a deeper understanding of the combustion process is necessary. As experiments give
only limited information, computational fluid dynamics (CFD) is a very powerful tool
to gain more knowledge of the processes occurring within the engine and to improve
the processes.
In industry, the Eddy Dissipation Model is still a commonly used combustion model.
As this is a very simple model, it is not successful to describe all the complex processes
occurring in internal combustion engines. So this work focuses on the development of
a suitable combustion model for direct injection engines in industrial applications. In
such applications, combustion occurs under partially premixed conditions. The model
presented is based on a flamelet concept with an additional transport equation for
the reaction progress variable to account for the partially premixed regime. Different
approaches are compared to close the source term of the reaction progress variable
transport equation. The main effort has been spent for the correct description of the
laminar flame speed, which changes with pressure, temperature and mixture composi-
tion, which strongly vary in internal combustion engines.
As the laminar flame speeds are derived in the context of premixed combustion, the
validity range of the correlations is not wide enough for diffusion flames. So they are
extended to the flammability limits, for which correlations are derived within this work
to account for the pressure and temperature dependence. To also account for the tur-
bulence effects, an effective laminar flame speed is introduced, used in pre-integrated
tables, which also depends on the mean mixture fraction and mixture fraction fluctu-
ation.
The developed model is validated on a hydrogen jet flame, on a piloted methane-
and heptane-air flame, and on a methane-air swirl burner. Especially for the hydrogen
jet flame, and the piloted methane flame, a detailed set of experimentally obtained
variables is available, like species mass fractions and temperature distributions. In
comparison to the Eddy Dissipation Model, which is based on the assumption of a single
step reaction, it could be seen that the Eddy Dissipation Model is not reliable enough
to account for the complex processes occurring in internal combustion engines, whereas
the flamelet model together with the reaction progress variable and the effective laminar
flame speed shows promising and reliable results.
Contents
1 Introduction 1
2 Fundamentals of
Turbulent Reactive Flows 5
2.1 Characteristic Variables . . . . . . . . . . . . . . . . . . . . . . . . . . 5
2.2 Flame Types . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.3 Laminar Flame Speed . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
2.4 Flammability Limits . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
3 Basic Equations for

Modeling of Non Reactive Flows 17
3.1 Instantaneous Equations . . . . . . . . . . . . . . . . . . . . . . . . . . 17
3.2 Turbulent Flows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3.3 Turbulence Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
4 Modeling of
Turbulent Reactive Flows 27
4.1 Eddy Dissipation Model . . . . . . . . . . . . . . . . . . . . . . . . . . 31
4.2 The Laminar Flamelet Concept . . . . . . . . . . . . . . . . . . . . . . 32
4.3 The Reaction Progress Variable . . . . . . . . . . . . . . . . . . . . . . 38
4.4 Partially Premixed Flames . . . . . . . . . . . . . . . . . . . . . . . . . 41
5 H2 Jet Flame 44
5.1 Computational Domain and Boundary Conditions . . . . . . . . . . . . 45
5.2 Influence of Chemistry Table . . . . . . . . . . . . . . . . . . . . . . . . 47
5.3 Choice of Turbulence Model . . . . . . . . . . . . . . . . . . . . . . . . 51
5.4 Implementation of Laminar Flame Speed . . . . . . . . . . . . . . . . . 52
5.5 Results and Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . 59
6 Sandia D Flame 69
6.2 Influence of Chemistry Table . . . . . . . . . . . . . . . . . . . . . . . . 71
6.3 Choice of Turbulence Model . . . . . . . . . . . . . . . . . . . . . . . . 75
6.4 Implementation of Laminar Flame Speed . . . . . . . . . . . . . . . . . 75
7 Low Swirl Burner 97

8 Conclusion and Outlook 110

8.1 Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110
8.2 Outlook . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111
A The Presumed β-pdf Approach 113
B Flammability Limits 118

B.1 Hydrogen . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
B.2 Methane . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120
C Combustion Chemistry 122

C.1 Methane Mechanism . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122
C.2 Hydrogen Mechanism . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131
D Additional Figures 132

D.1 H2 Jet Flame . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132
D.2 Sandia D Flame . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134
E Material Properties of Hydrogen 135

Nomenclature
Latin Symbols
A flame front surface area m2

c reaction progress variable –
cp heat capacity at constant pressure J/(kg K)
D diffusion coefficient m2 /s
G stretch factor –
g gravity m/s2
H total enthalpy J
h specific enthalpy J/kg
k turbulent kinetic energy m2 /s2
l length m
m mass kg
P probability density function
p pressure Pa
R specific gas constant J/(kg K)
s stoichiometric mass ratio –
sl laminar flame speed m/s
st turbulent flame speed m/s
T temperature K
t time s
U diffusion velocity m/s
u velocity m/s
W molecular weight kg/mol
X mole fraction –
x space coordinate m
Y mass fraction –
Z mixture fraction –
Greek Symbols
χ scalar dissipation rate 1/s

ε turbulent dissipation rate m2 /s3
λ heat conductivity W/(Km)
λ air excess ratio –
µ dynamic viscosity kg/(ms)
µt turbulent viscosity kg/(ms)
ν kinematic viscosity m2 /s
ν 0 , ν 00 stoichiometric coefficients; forward, backward reac- –
tion
ω source term or turbulent frequency
φ equivalence ratio –
ρ density kg/m3
τc chemical time scale s
τf flow time scale s
τf l flame time scale s
τη Kolmogorov time scale s
τij stress tensor N/m2
Abbreviations
CFD Computational Fluid Dynamics

CPU Central Processing Unit
DNS Direct Numerical Simulation
JANAF Joint Army, Navy, and Air Force (USA)
LES Large Eddy Simulation
RANS Reynolds Averaged Navier Stokes Equation
Dimensionless Numbers
Da Damköhler number
Ka Karlovitz numer
Le Lewis number
Re Reynolds number
Indices
c chemical
F fuel
i species or space direction
j species
k species
O2 oxidant
q quenching
st stoichiometric
t turbulent
u unburnt
Chapter 1
Introduction
Combustion is the oldest and most important energy conversion method worldwide.
In 2006, the total world primary energy demand was 11,741 millions of metric tons of
oil equivalent (Mtoe). Figure 1.1 shows the development of the world energy demand
recorded by the International Energy Agency (IEA) [168]. Since start of recording in
1971 the energy demand has already doubled, and is still steadily increasing. 81 % of
the energy conversion for domestic heating, power generation and transportation is due
to the combustion of either oil, coal or gas. Energy sources like nuclear, hydro, solar
or wind energy still play a minor role. Thus combustion of fossil fuels also remains a
key technology in the foreseeable future. Besides the generation of heat for conversion
to secondary energy like thermal, mechanical or electric energy, the combustion also
produces pollutants like oxides of nitrogen (NOx) or sulfur, which are responsible for
acid rain and effects on health. Pollutants like carbon dioxide are in the discussion to
be responsible for global warming.
Figure 1.1: World energy demand since 1971 [168]; **Other: geothermal, solar, wind, heat, etc
Therefore, especially in the transportation sector, climate protection and saving

resources has moved increasingly into public interests. Future automotive engines for
example have to fulfill several requirements demanded by political conditions, social
trends as well as the wish for competitive products in the global surroundings. Public
discussions about climate change and lobbyists lead to increased public consciousness
concerning costs and environment protection. Additionally the energy industry is de-
pendent on the availability of fuel and thus is dependent on the few countries producing
oil. In the foreseeable future the resources will decrease and the mineral oil output will
reduce. The legislator also influences the public opinion and decisions as well as the
requirements for automotive engines by introducing tax benefits, driving limitations,
2 CHAPTER 1. INTRODUCTION
consumption and emission regulations. The development of the emission regulations

for pollutants is given in table 1.1 for petrol and diesel [169].
Emission EURO 1 EURO 2 EURO 3 EURO 4 EURO 5 EURO 6

[g/km] 1993 1997 2000 2005 2010 2014
Petrol CO 3.16 2.2 2.3 1 1 1
HC+NOx 1.13 0.5
HC 0.2 0.1 0.1 0.1
NOx 0.15 0.08 0.06 0.06
Diesel CO 3.16 1 0.64 0.5 0.5 0.5
HC+NOx 1.13 0.7 0.56 0.3 0.23 0.17
NOx 0.5 0.25 0.18 0.8
Particles 0.18 0.08 0.05 0.025 0.005 0.005
Table 1.1: Limitations for pollutant emissions according to EU exhaust gas regulations
These tight regulations and the continued demand for powerful cars which are also
environmentally friendly is the main challenge of today’s design of internal combus-
tion engines. Combustion engines will also be in the future of great importance as
the development of alternative driving concepts did not yet reach all the necessary
requirements. For examples hybrid vehicles are very heavy and are too expensive.
Vehicles with electric drive are also very heavy and additionally have a short range
as the storage batteries are still in a development status. Furthermore the infrastruc-
ture for these alternatives is missing. The use of these concepts is only possible in
combination with commonly used internal combustion engines. So in order to reduce
emissions and save resources, the efficiency of combustion processes has to be improved.
As the development for internal combustion engines is already very mature, it is
necessary to get a deeper understanding of these combustion processes. To be able to
fulfill the limitations, complex systems are necessary with complex injection processes.
This has resulted in the introduction of new variable fueling technology. Instead of a
single injection in Diesel engines, multiple injections per cycle are now used. Variable
valve timing technology, variable turbocharging systems or even systems that allow
varying engine compression ratios are also options to control the combustion process.
As fossil fuels face some disadvantages, like limited power dynamics and unsatisfactory
power-weight ratios, the use of hydrogen for internal combustion (IC) engines offers
promising solutions [60]. One benefit of this fuel is the reduced carbon dioxide emis-
sions and negligible NOx formation, as the main combustion product is water vapor.
Combustion anomalies such as pre-ignition, backfiring and knocking can be avoided,
which allows compression ratios in the range of diesel engines, high turbocharging and
and downsizing measures. Furthermore it can be produced from water and a renew-
able energy source like solar or wind power. The cryogenic storage and supercharging
systems provide the ability of a high power density of spark-ignition engines.
In order to reduce development time, engine manufacturers are continuously search-
ing improvements of the development process. Since in experimental configurations the
optical access is limited, efficient modeling and simulation becomes more and more im-
portant. Simulations offer the advantage of supplying information that is not available
from experiments due to e.g. missing optical access. Very complex laser diagnostics
3
are necessary to obtain detailed information. The simulation time improvements due
to good parallelization and reliable model development together with increasing com-
puter power, leads to its use in an early stage of the engine design process. Having
such detailed information at this state already avoids the number of prototype parts.
The simulation results can also be used to calibrate simpler low-dimensional models
that in turn can be used for defining control algorithms.
This work focuses on combustion model development for partially premixed flames.
In order to benefit from the advantageous features of both, the premixed combustion
where fuel and oxidizer are completely mixed before entering the combustion chamber,
and the non premixed combustion where fuel and oxidizer enter separately, most tech-
nical applications work under partially premixed conditions. If fuel and oxidizer enter
separately the combustion chamber, and mix due to turbulence such that a stratified
mixture exist at the moment when it is ignited, it is called partially premixed combus-
tion.
In automotive applications, turbulent flame propagation in a stratified mixture oc-
curs for example in diesel engines. Liquid fuel is injected directly into the cylinder in
several injections, early enough in the cycle so that the liquid fuel is able to vaporize
and partially mix with the air before the mixture is auto-ignited. In modern direct
injection spark ignition engines also an inhomogeneous mixture is ignited. The charge
is stratified such that the flame initiated at the spark propagates through a partially
premixed inhomogeneous mixture. A further example is the hydrogen direct injection.
It is injected into the cylinder when the valves are closed in the beginning or later in
the compression stroke, where it starts mixing with the surrounding air until it is ig-
nited. It may also still be injected during the combustion process by multiple injections.
In all of the examples the fuel-air mixture in the cylinder is partially premixed at
the time of ignition. The fuel in partially premixed regions is rapidly consumed then
combustion takes place under non-premixed conditions. Partial premixing thus leads
to situations in which flames have characteristics of both, premixed and non-premixed
flames. In the case of local extinction of a diffusion flame, intermixing of unreacted
fuel and oxidizer is possible. Thus these two combustion regimes of partially premixed
and non-premixed flames have to be covered by the developed combustion model.
Due to the new variable fueling technology, the engine got more flexibility. Com-
bined with electronic control, the engine design and calibration process has become
more difficult. In order to achieve even small improvements, the combustion process
has to be determined more precisely. A simple model, like the Eddy Dissipation model
which assumes one-step chemistry and fast chemistry, will no longer be able to ful-
fil the demands in the future. Nevertheless, simulations can not require too much
computational time in order to remain competitive. So the use of Direct Numerical
Simulation (DNS) or Large Eddy Simulation (LES) tools, especially in the combination
with combustion, is limited due to the computational cost and thus is still not suitable
for the simulation of internal combustion engines. That is why this work focuses on
the optimization of combustion models for direct injection internal combustion engines
using the Reynolds Averaged Navier Stokes (RANS) approach. In this work, the Com-
putational Fluid Dynamic (CFD) tool ANSYS CFX is used.
The goal of this work is the development and implementation of the improved com-
4 CHAPTER 1. INTRODUCTION
bustion model with respect to partially premixed flames. Furthermore, it is validated

with experimental data and compared to existing models commonly used in industry.
The validation also shows the advantages and disadvantages of the model. The work
is structured as follows:
Chapter 2 gives an overview of the fundamentals of turbulent reactive flows, where
some characteristic variables and combustion regimes for non-premixed and partially
premixed flames are presented. The variables influencing the laminar flame speed and
flammability limits, necessary for the developed model, are also discussed.
Chapter 3 presents the basic equations for turbulent flows. Due to limited computer
performance, it is necessary to apply an averaging procedure to obtain the Reynolds
averaged Navier Stokes equations. This chapter also addresses the turbulence models
used within this work.
The modeling of turbulent reactive flows is discussed in chapter 4, where a review
of combustion models for turbulent non-premixed and premixed flames is given, and
the used and newly introduced combustion models are briefly discussed.
Within chapters 5, 6 and 7, three different flames are examined, a hydrogen jet
flame, a methane and heptane jet flame and a methane low swirl burner. A detailed
description of the experimental setup is given. Different sources for the laminar flame
speed and flammability limits for hydrogen, methane and heptane are compared and
correlations for the temperature and pressure dependent flammability limits are de-
rived.
Chapter 8 gives a conclusion and an overview of the main findings of this work and
provides an outlook with recommendations for further work.
Chapter 2
Fundamentals of
Turbulent Reactive Flows
Turbulent reactive flows involve a wide range of different processes related to ther-
modynamics, chemical kinetics, fluid mechanics and transport processes. Concerning
combustion, several chemical species react in multiple chemical reactions. In the follow-
ing variables characterizing the reacting mixture are presented. Chapter 2.2 gives an
overview of the different regimes that may occur in different applications. As within this
work, special attention is paid on the laminar flame speed as well as on the flammability
limits, these two parameters are described in separate chapters 2.3 and 2.4, respectively.
2.1 Characteristic Variables

The mole fraction Xi is defined as the number of moles of species i in relation to the
total number of moles in the mixture. It can be related as
W
Xi = Yi (2.1)
Wi
where W is the mean molar mass, Wi is the molar mass of species i and the mass
fraction Yi is defined as the ratio of the mass m of species i to the whole mass of the
mixture m
mi
Yi = (2.2)
m
The total sum of all species mass fractions, respectively mole fractions, is equal to one.
Species diffusion can be caused by concentration gradients, temperature gradi-
ents, also called Soret effect, or pressure gradients. In general, the latter two are
neglected [155]. So the diffusion velocities Ui can be expressed by the Stefan-Maxwell
equation [51]
N
s
∂Xi X Xi Xj
= (2.3)
∂xi j=1
Dij (Uj − Ui )
where the binary diffusion coefficient Dij is independent of the mixture composition.
It can be seen in equation 2.3 that the diffusion velocity of a species depends on the
6 CHAPTER 2. FUNDAMENTALS
concentration gradients of all other species, which makes the evaluation of this equa-
tion very CPU-hour-intensive. Later on in this work, this model is referred to under
the name ‘complex’.
To reduce the computational cost, the diffusion velocities can also be modeled by
a Fick-like expression [99]
∂Yi
Ui Yi = −Dim (2.4)
∂xi
with the mixture averaged diffusion coefficient Dim describing the diffusion of species i
in the mixture.
With the definition of the Lewis number
λ
Lei = (2.5)
ρDim cp
the species diffusion fluxes can also be expressed as
λ ∂Yi
ρUi Yi = − (2.6)
Lei cp ∂xi
where λ is the thermal conductivity of the mixture, ρ the density, and cp is the specific
heat capacity at constant pressure of the mixture
Ns
X
cp = Yi cpi (2.7)
i=1
the heat capacities cpi are tabulated in polynomial form for various species. For more
detailed information about solving equations for the diffusion velocities, please refer
to [115].
If fuel and oxidizer are completely consumed, and only combustion products are
formed, the combustion occurs under stoichiometric conditions. If there is still fuel
available after the combustion process, it is called rich and in the case that there is
still oxidizer it is called lean. The global stoichiometric reaction describing the com-
bustion of any hydrocarbon fuel can be expressed as
νF0 Cm Hn + νO0 2 O2 → νCO

00
2
00
CO2 + νH 2O
H2 O (2.8)
where νF0 = 1, νO0 2 = (m + n/4)ν 0 , νCO

00
2
00
= m and νH 2O
= n/2 are the forward and
backward stoichiometric coefficients.
2.2. FLAME TYPES 7
The stoichiometric mass ratio s, which is defined as the minimum mass of oxidant
per unit mass of fuel needed for complete combustion, can then be calculated as
νO0 2 WO2
s= (2.9)
νF0 WF
The index F refers to fuel, and Wi is the corresponding molecular weight of species i.
Additionally, the mixture of fuel and air can be described by the so called air excess
ratio λ, which relates the fraction of fuel and air in a mixture to the stoichiometric
mass ratio. Its reciprocal is called equivalence ratio φ. Both can be expressed as follows
1 YO2 ,u YF,u 1 YO2 ,u

λ= = = (2.10)
φ (YO2 ,u YF,u )st s YF,u
The index u refers to the initial conditions in the unburnt mixture and the index st
refers to stoichiometric conditions.
2.2 Flame Types

Depending on the provision of the reactants and on the combustion process, the flame
types can be classified in two basic flame types, the premixed and the non-premixed
flames. Premixed combustion occurs if fuel and oxidizer are mixed before they enter
the reaction zone. In the non-premixed combustion regime fuel and oxidizer are in-
jected separately from each other. In that case fuel and oxidizer are mixed during the
combustion process. When flame-fronts occur in the transition of non-premixed and
premixed combustion, the combustion process is called partially premixed.
Non-Premixed Flames
In non-premixed flames, fuel and oxidizer are injected separately from each other into
the combustion chamber. As non-premixed flames do not exhibit inherent propagation
speeds they cannot flash back. That is why non-premixed injection is often used due
to safety reasons. As diffusion is the rate controlling process in these flames, a com-
mon expression is also diffusion flame. The flame fronts are more complex than for
premixed flames, as they cover the whole range of equivalence ratio from 0 for pure air
to ∞ for pure fuel. Combustion takes place in the vicinity of stoichiometric mixture
composition. Non-premixed flames can be found in early diesel engines, aircraft gas
turbines or H2 -LOx rocket combustion engines to name a few.
The time needed for convection and diffusion, both being responsible for turbu-
lent mixing, is typically much larger than the time needed for most of the combustion
reactions to occur. So turbulent mixing and chemical reactions are the rate limiting
processes. They are related through the dimensionless Damköhler number Da, where
the timescale for the dissipation of turbulent fluctuations τt is related to a characteristic

timescale τc for the chemical reaction system.
τt
Da = (2.11)
τc
Poinsot et al. [124] introduced a regime diagram for non-premixed flames, presented
in figure 2.1, depending on the Damköhler number and the turbulent Reynolds num-
ber Ret , which describes the ratio of turbulent inertial forces to molecular viscous forces
u0 lt
Ret = (2.12)
ν
where u0 is the velocity fluctuation, lt the integral length scale and ν the flow kinematic
viscosity.
Figure 2.1: Regime diagram for non-premixed combustion [124]
For large Damköhler numbers, i.e. for fast chemistry, the flame is very thin, and the
reactive layer is thinner than the diffusion layer, which is assumed to be equal to the
Kolmogorov size, which is the size of the smallest eddies. This region is defined as the
Flamelet region as the flame occurs as laminar flame elements. The Flamelet region is
bounded where the flame Damköhler number Daf l is equal to the Damköhler number
of the steady laminar flamelet assumption DaLF A . The flame Damköhler number
compares the molecular diffusion and chemical time scales. It is only a function of the
local flame structure and does not take vortex time scales into account
τf
Daf l = (2.13)
τc
where τf , the flow time scale, can be estimated with the scalar dissipation rate χ̃st as
2.2. FLAME TYPES 9
τf ≈ (χ̃st )−1 (2.14)
The Damköhler number can be related to the flame Damköhler number according to
Poinsot [124] as follows
p
Da ≈ 2 Ret Daf l (2.15)
For a longer chemical time scale, the thickness of the reactive layer becomes equal to
the Kolmogorov length scale. In this case, a departure from laminar flame structures
and unsteady effects is expected. For large chemical scales and small Damköhler num-
bers extinction occurs. The regime of unsteady effects and extinction is divided where
the flame Damköhler number is equal to the Damköhler number at extinction Daext .
As the diffusion flame thickness ld is assumed to be equal to the Kolmogorov length
3/4
scale lη it follows lt /ld ≈ Ret .
The regime of turbulent non-premixed flames has been discussed in several papers
[18][33][92][118]. Compared to premixed flames it is difficult to classify a diffusion flame
because the local flame scales, like local flame thickness and speed, depend on the local
flow conditions such as local strain rates. So a second well established regime diagram
derived by Petersp[121] is presented in figure 2.2. He plots the ratio of the mixture
fraction variance Z g 002 and the diffusion thickness (4Z) against the time scale ratio
F
of the scalar dissipation rate at quenching χq to the conditional Favre mean scalar
dissipation rate χ̃st . The mixture fraction Z is a conserved scalar, which is 1 in the fuel
stream, and 0 in the oxidizer stream and will be discussed briefly in chapter 4.2. The
scalar dissipation rate χ can be interpreted as the inverse of a characteristic diffusion
time.
For χχstq > 1, three regions can be detected, the separated flamelet region, the con-
nected flame zones and the connected reaction zones.
p
The line Z g 002 /(4Z) = 1 separates two regimes, the separated flamelet and the
F
connected flame zones. In the separated flamelet regime, the mixture fraction fluc-
tuations are so large that they extend to sufficiently lean and p rich mixtures. So the
diffusion layers and thus the reaction zones are broken up. For Z g 002 /(4Z) < 1, the
F
mixture fraction variance is too small to be able to break up the flame zones. In that
case there might be intense mixing or partial premixing.
p
Figure 2.2 shows an additional line with Z 002 /(4Z)
R = 1, where the mixture
g
fraction fluctuations are equal to the thickness of the reaction zone, which separates
the connected flame zones and the connected reaction zones. Within the connected
reaction zones regime, the fluctuations are smaller than the reaction zone thickness
and are not able to disconnect the reaction zone. For values of χq /χ̃st < 1 the diagram
shows the regime of flame extinction.
Figure 2.2: Regime diagram for non-premixed combustion [121]
Premixed Flames
In premixed flames, fuel and oxygen are already completely mixed before combustion
takes place. Compared to diffusion flames, high temperatures occur and less soot is
produced. The flame front separating the unburnt and the burnt gas state propagates
due to heat and radical diffusion into the unburnt mixture. A characteristic quantity
of premixed flames is the laminar flame speed sl , described in chapter 2.3. For example
spark ignition engines or household burners operate under premixed conditions.
Several researchers [3][17][125][120] introduced regime diagrams for turbulent pre-
mixed combustion, also. The classical regime diagram for premixed combustion has
been introduced already in 1985 by Borghi [17]. A modification of this diagram has
been published by Peters [120] in 1999. Since they are both very similar, only the
regime diagram of Peters is shown in figure 2.3.
The abscissa marks the ratio lt /lf l as a measure of the size of the turbulent eddies
that interact with the flame. The ordinate depicts u0 /sl as a measure for the turbulence
intensity of the flow.
Under the condition that the diffusivities for all species are equal, and unity Schmidt
number Sc = ν/D = 1, where D is the diffusion coefficient, the flame thickness lf l and
the flame time τf l can be expressed as follows
D D
lf l = , τf l = (2.16)
sl s2l
Thus equation 2.12 and 2.11 for the turbulent Reynolds number and Damköhler number
respecitvely, can be rewritten to
2.2. FLAME TYPES 11
Figure 2.3: Regime diagram for premixed combustion [120]
u0 lt
Ret = (2.17)
sl lf l
sl lt
Da = (2.18)
u0 lf l
Furthermore, two turbulent Karlovitz numbers are distinguishing features in the regime
diagram for premixed combustion (figure 2.3). The first one is defined as the ratio of
the flame time scale τf l to the Kolmogorov time scale
τf l lf2 l u2η
Ka = = = 2 (2.19)
τη lη sl
where τη , lη and uη are the Kolmogorov time, length and velocity scales.
According to [121], the second Karlovitz number relates the inner layer thickness lδ
to the Kolmogorov length scale
lδ2
Kaδ = = δ 2 Ka (2.20)
lη2
with δ being the nondimensional thickness of the inner layer.

The regime diagram can now be separated in five regions:
• Laminar flames:
In this region, only laminar, flat flames occur. It is separated from the turbulent
region by the line Ret = 1
• Wrinkled flamelets:
The wrinkled flamelet regime lies in the region of u0 /sl < 1 and Ret > 1, where
the laminar burning velocity still dominates the turbulent velocity fluctuations.
Therefore the turbulent eddies within the flow field are not able to deform the
flame front and only small wrinkling of the flame front can be observed. Since in
industrial applications a higher turbulence intensity is required to enhance the
combustion process, this regime is not of practical interest.
• Corrugated flamelets:
u0 /sl ≥ 1 and Ka < 1 limit the region of corrugated flamelets. The smallest
eddies of size lη are larger than the flame front thickness, and are thus able to
corrugate the flame front. The flame is not perturbed by the turbulent fluctua-
tions, and can be locally considered as quasi laminar.
• Thin reaction zones: V V

The thin reaction zones regime is defined by Ret > 1 Ka > 1 Kaδ < 1. The
condition Ka > 1 implies, that the smallest eddies of the Kolmogorov size lη
are smaller than the laminar flame thickness lf l . So they are able to penetrate
into the reactive-diffusive flame structure, but they are still larger than the inner
layer thickness lδ , which results from the criterion Kaδ < 1. The turbulent eddies,
penetrating into the preheat zone, enhance the transport of chemical species and
temperature. As they are not able to penetrate into the inner layer, the chemical
reactions are essentially not influenced by turbulence.
• Broken reaction zones:

The last region is the broken reaction zone. It is only bounded by Kaδ ≥ 1.
Eddies, smaller than the inner reaction zone, penetrate into this zone. Due to
the enhanced heat loss towards the preheat zone there occurs local extinction of
the flame. Fuel and oxidizer are able to mix without chemical reaction.
Partially Premixed Flames

In technical applications usually neither pure premixed nor pure non-premixed com-
bustion occurs. In the main applications it is common practice to make use of the
advantages of both and avoid their drawback, resulting in partially premixed combus-
tion. They can avoid for example the high pollutant emissions of diffusion flames,
while still operating under safe conditions. Partially premixed flames occur for ex-
ample, when fuel and oxygen enter the combustion separately, and partially mix by
turbulence such that combustion takes place in a stratified medium when it is ignited.
Examples for partially premixed flames are aircraft gas turbines or direct injection in-
ternal combustion engines. This work focuses on the combustion model development
2.3. LAMINAR FLAME SPEED 13
for partially premixed flames. For example in the case of DI internal combustion en-
gines, fuel enters the combustion chamber during the compression stroke and starts
mixing with the air. When ignition occurs near top dead center, the fuel has partially
mixed with the air and the flame propagates through a stratified mixture.
2.3 Laminar Flame Speed

As already mentioned in chapter 2.2, the laminar flame speed sl is the most important
parameter governing the regime of premixed combustion. For partially premixed flames
it is also of growing interest, as can be seen within this work. The laminar flame speed
depends on the initial conditions of the mixture, its composition, its pressure and its
temperature and is defined as the velocity at which the flame propagates normal to
itself and relative to the flow into the unburnt mixture. The experimentally obtained
laminar flame speeds of hydrogen, methane and heptane are shown in figures 5.8, 6.7
and 6.8 respectively, as well as the correlations derived from the experiments or chemi-
cal kinetics calculations. It can be seen that the values of the laminar flame speed show
a substantial scatter. This can be attributed to the fact that no experimental set-up
exists which is able to measure a one-dimensional, planar, adiabatic, steady, unstrained
laminar flame for which sl is defined. Additionally some published experimental results
did not take stretch effects into account (e.g. [75] or [107]). Stretch effects caused by
curvature of strain rate have an influence on the flame temperature and thus on the
laminar flame speed. For small to moderate stretch rates, this can be expressed as
follows [43]
sl,s = sl,u − LK (2.21)
where the indices s and u refer to the stretched and unstretched laminar flame speed
sl respectively. L is the Markstein length and K the stretch rate. Depending on the
sign of L, the laminar flame speed can be increased or decreased. If the flame is sta-
ble, the Markstein length is positive and the laminar flame speed is decreased. For a
negative Markstein length the flame is unstable and quickly develops cellular structures.
Stretch-free laminar flame speeds for hydrogen are presented by Verhelst [150]. He
also showed that the stretched laminar hydrogen flame at ambient conditions has a
higher laminar flame speed, which he addressed to thermodiffusively unstable flames
or flame acceleration due to cellularity. A further difficulty is to obtain measurements
at strain rates low enough, that a linear extrapolation to a strain rate of zero leads to
accurate results. Tien et al. [145] showed that the linear extrapolation of the nonlinear
dependence of the laminar flame speed on the strain rate may lead to over-predictions
of sl by 5% to 15%. A further experimental uncertainty to mention is the flame cooling.
In order to fix the flame at a certain position, the flame is often stabilized on a burner,
which is only possible when the flow velocity on the unburnt side is smaller than the
laminar flame speed. This is due to heat loss of the flame to the burner and does not
fulfill the adiabatic condition any more. Additionally, depending on the measurement
technique, researchers use different definitions of the laminar flame speed. It can be
based on the entrainment velocity of the unburned mixture as follows
1 dmu
sl = − (2.22)
Aρu dt
where A is the flame front area, ρu the density of the unburnt mixture and the fraction
dmu /dt is the rate of entrainment of the unburnt mixture into the flame front. The
laminar flame speed can be also expressed by the rate of production of the reacted gas as
1 dmb
sl = (2.23)
Aρu dt
Although both equations 2.22 and 2.23 lead to the same result for the ideal case of
a one-dimensional, stretch free, planar flame, they are different for non-planar flames
due to the finite flame thickness.
Within the recent years the calculation of 1D planar flames has also become a pop-
ular method to obtain the laminar flame speed. Calculated laminar flame speeds for
hydrogen, methanol and hydrocarbon fuels have been presented by Peters et al. [122].
The influence of heat loss due to radiation has been addressed by Kennel et al. [83].
Recent publications by Verhelst [150] for hydrogen, or by Hermanns [71] for methane-
hydrogen-air mixtures directly compared measurements and simulations.
2.4 Flammability Limits

The flammability limits are defined as the concentration limits, where a homogeneous
mixture of a combustible gas and oxidizer is still able to self support a flame. Different
experimental setups are presented in literature to measure the flammability limits. A
summary of different combustible gases and liquids measured with different methods
is given by Coward et al. [47].
Measurements of flammability limits are performed either in a spherical vessel or
bomb, or in a tube which can be mounted horizontally or vertically. In the case of
vertical mounting, the mixture in the tube can be ignited at the top or at the bottom.
For a mixture with an upward propagating flame ignited at the bottom, the flamma-
bility limits are wider than those of a downward propagating flame ignited at the top.
Jarosinski et al. [77] determined experimentally the lean limit extinction mechanism
for upward and downward propagating flames, which is also described in detail by Van
den Schoor [147]. In the case of downward propagating flames, the flame is extin-
guished near the walls due to heat loss. Natural convection causes the cold combustion
products to be carried ahead of the flame front until the mixture is diluted so much
by the combustion products that the flame extinguishes. Due to gravity, the upward
propagating flame is faster and has a convex shape towards the unburned mixture,
than the downward propagating flame, which has a nearly flat shape. Therefore the
heat loss is larger for a downward propagating flame causing earlier extinction which
narrows the flammable range. For a horizontal mounting of the tube, the flammability
2.4. FLAMMABILITY LIMITS 15
limits lie in between the ones detected with the upward and downward propagating
flame. The influence of the different experimental setups can be seen in Appendix B
where the flammability limits for hydrogen, methane and heptane in air are listed for
different setups.
The flammability limits are not only influenced by the direction of flame propaga-
tion. If the size of the vessel becomes too small, for example when the radius of the
tube is too small, the limits are narrowed as the walls reduce the flame temperature
[141]. This phenomenon can also be seen in appendix B for the flammability limits of
a horizontal propagating methane/air flame. Additionally the ignition energy must be
high enough to initiate a flame. If it is too high, the flame propagates faster as a result
of the heat provided by the ignition source and not the heat liberated by the flame
itself. Thus the flammability limits are broadened.
A further influence on the flammability limit is the definition of the criteria at which
a flame is able to propagate or not. If the flame has to propagate over a distance of
0.1 m, the flammability limits are wider than for a flame which has to propagate over
a distance of 1.5 m. An increase in temperature broadens the flammable range, as less
heat has to be supplied from the burning layer. The flammability limits vary nearly
linearly with temperature.
Van den Schoor [147] determined three mechanisms that are responsible for flame
extinction and four mechanisms of flame propagation which have an influence on the
flammability limits.
Mechanisms that lead to flame extinction:
• Chemical kinetics:
When the mixture fraction of a combustible mixture reaches the flammability
limits, the flame temperature decreases, which has an effect on the chain branch-
ing and chain terminating reactions, whereas the chain terminating reactions are
less sensitive on temperature. Thus the concentration of flame carriers is reduced
which leads to flame extinction.
• Heat loss:
When the heat loss to the surroundings becomes too large compared to the heat
production within the reaction zone, the flame might extinguish.
• Flame stretch:
Increasing the stretch rate leads to a thinner flame. The residence time reduces
and only incomplete reaction is achieved. This lowers the flame temperature
which in turn leads to extinction.
Mechanisms of flame propagation:
• Flame stretch:
The flame stretch has a strong effect on the laminar burning velocity and on the
flame temperature, which in turn has an influence on the flammability limits.
• Natural convection:
A flame kernel will be created, when a near-limit mixture in quiescent atmosphere
is ignited. During the kernel growth, it is also moving upwards which causes
flow strain. With increasing flow strain, the probability of flame extinction also
increases. The effect of pressure on the flow strain is negligibly small, whereas
with increasing temperature the flow strain is decreased.
• Flame front instabilities:

For flames close to the flammability limits, the most important flame front in-
stability is the diffusive-thermal instability, which leads to cellular flame fronts.
These cellular structures have a smaller radius of curvature which in turn leads
to a higher flame stretch, reducing the flammable range.
• Preferential diffusion:
The effects of preferential diffusion becomes particularly important for cellular
flames which occur close to the flammability limits. The reactant with the higher
diffusivity reaches the cells more quickly, so the cells are enriched with the higher
diffusive species which causes a shift in composition.
Up to now numerical methods still fail to predict the flammability limits correctly
[149][147]. Experimental data from literature are used within this work to derive cor-
relations for the pressure and temperature dependent flammability limits.
Chapter 3
Basic Equations for
Modeling of Non Reactive Flows
The governing equations describing the flow of a mixture are based on the assumption
that the fluid is regarded as continuum. This means that the smallest volume element
is large compared the mean molecular distance, and the mean free path is small com-
pared to the characteristic length of the flow field.
3.1 Instantaneous Equations

The flow field of a mixture can be described by partial differential equations for the con-
servation of mass, momentum (also known as Navier-Stokes equations), species mass
fraction of species k and energy. With Einsteins’s summation convention they can be
written in Cartesian coordinates.
• Continuity equation
∂ρ ∂
+ (ρuj ) = 0 (3.1)
∂t ∂xj
• Momentum equation
∂ ∂ ∂p ∂τij
(ρui ) + (ρuj ui ) = − + + ρgi (3.2)
∂t ∂xj ∂xj ∂xj
If the flow is non-buoyant, the term ρgi = 0.
• Species mass fraction

∂ ∂
(ρYk ) + (ρ(uj + Vk,j )Yk ) = ω̇k (3.3)
∂t ∂xj
The source term due to chemical reaction is given here for the sake of complete-
ness. It is Zero for non-reactive flows, and will be discussed in detail in chapter 4.
• Energy equation
∂ ∂ ∂p ∂qj ∂
(ρH) + (ρuj H) = − + (uj τij ) + SE (3.4)
∂t ∂xj ∂t ∂xj ∂xj
H is the total enthalpy, which is defined as the sum of static enthalpy h and
kinetic energy of the fluid. qj the molecular transport of energy, and SE is a
source or sink term for example due to radiative heat losses.
18 CHAPTER 3. BASIC EQUATIONS
In the above equations, ρ is the fluid density, ui is the velocity in direction xi , p is the
static pressure and τij the viscous stress tensor, which can be expressed for Newtonian
fluid as

∂ui ∂uj 2 ∂ul
τij = µ + − δij (3.5)
∂xj ∂xi 3 ∂xl
where µ is the laminar dynamic viscosity and δ denotes the Kronecker delta.
The molecular transport of energy is defined by:
K
∂T X ∂Yk
qj = −λ + ρDk hk (3.6)
∂xj k=1 ∂xj
λ is the conductivity, Dk the diffusion coefficient and hk the enthalpy of species k.
To close the system of differential equations, the ideal gas law relates the density
to the pressure and temperature T :
K
X Yk
p = ρRT = ρ <T (3.7)
k=1
Wk
with the specific gas constant R = </W where < is the universal gas constant and
W the mean molecular weight of the species. With the assumption of Daltons law of
partial pressures it can also be expressed with the sum of the species mass fraction
divided by the molecular weight.
In addition, the enthalpy has to be related to the temperature. It is given by the
sum of the species enthalpies of the system
K
X
h= Yk hk (3.8)
k=1
The specific enthalpy of a species k can be defined as the sum of chemical (heat of
formation given at a reference temperature T0 ) and sensible enthalpy
Z T
hk = ∆h0f,k + cp,k dT (3.9)
| {z } T0
chemical | {z }
sensible
cp is the heat capacity at constant pressure. In the case of an ideal gas, it is only a
function of the temperature.
3.2. TURBULENT FLOWS 19
3.2 Turbulent Flows

Turbulence is a three-dimensional, time-dependent, chaotic motion of vortices. Thus,
a turbulent flow is characterized by a large spectrum of time and length scales. As
turbulence occurs at high Reynolds numbers nearly all kinds of flows in nature and
in technical applications are turbulent. Turbulence is irregular, dissipative and mixing
intensive so that the transport of scalar properties is much faster than the molecular
transport. The turbulent flow consists of movements with different lengthscales, in-
teracting with each other. For the flow dynamic, the so called eddies represented by
different dimensions, are important. The dimension of these eddies have an upper and
a lower bound. The upper bound is given by the geometrical dimensions, the lower
bound is given by the viscosity of the fluid. The viscosity of a fluid is able to dissipate
vortices and velocity fluctuations only at very small lengthscales. Thus it avoids the
formation of infinitely small eddies as the energy of very small eddies is transformed to
heat. The smallest eddies to occur in a flow field are the so called Kolmogorov eddies
with a length scale lη , a timescale τη and a velocity scale uη . With the viscosity ν and
the dissipation rate ε they are defined as
1/4
ν3

lη = (3.10)
ε
ν 1/2
τη = (3.11)
ε
uη = (νε)1/4 (3.12)
For turbulence simulations, the Direct Numerical Simulation (DNS) approach is the
most accurate, as the instantaneous transport equations (3.1 - 3.4) are solved directly
without any modelling or averaging. Due to computer storage capacities and perfor-
mance limitations, the application of DNS is restricted to small Reynolds numbers.
The cells of the numerical grid have to have a size comparable to the Kolmogorov
length scale of the flow, to be able to resolve the smallest eddies. Introducing ε ≈ u3 /l
into equation 3.10, the ratio of the length scale can be estimated as:
l/lη ∼ (ul/ν)3/4 = Re3/4 (3.13)
Additionally, for turbulent reactive flows, the mesh has even to be fine enough to re-
solve the inner structure of the flame.
Nowadays, DNS studies are only possible on small geometries and flows with a
reasonably small Reynolds number, but it is a valuable tool for the understanding of
turbulent flames as its resolution allows a deep analysis of isolated crucial combustion
phenomena.
An alternative approach is the Large Eddy Simulation (LES). Three dimensional,
unsteady turbulent motions are directly simulated down to a certain dimension and
the small eddies are modeled. Because the small turbulent structures are modeled, a
coarser mesh may be used which reduces the computational cost compared to DNS. Al-
though the importance of this method concerning combustion is growing in the field of
research, especially for cases with large scale unsteadiness like bluff body flows, strong
swirl or unsteady sound generation, the numerical costs are still too high for practical
applications.
As the focus of this work is the simulation of direct injection, internal combustion
engines, the Reynolds averaged Navier Stokes equations (RANS) is the most suitable
method. All the turbulent structures are modeled, which allows an even coarser grid
than for the LES approach. In most applications, the turbulent fluctuations are of less
interest than the mean values of the flow field. With RANS it is possible to simulate
statistically stationary flows. The main idea of this approach goes back to the aver-
aging of Osborn Reynolds [133]. He suggested splitting all variables ψ into a mean ψ̄
and a fluctuating ψ 0 value
ψ(x, t) = ψ̄(x, t) + ψ 0 (x, t) (3.14)
Forming the mean on the left and right side of this equation, the mean value of the
fluctuation disappears ψ 0 = 0. Further rules for the Reynolds averaging method are
¯ = ā
ā
a + b = ā + b̄
āb = āb̄
(3.15)
ab = āb̄ + a0 b0
∂a ∂
= ā
∂x ∂x
The Reynolds averaging has the disadvantage that it results in an unclosed quantity
of the form ρ0 u0j u0i . Additionally, in several processes like combustion, large density
fluctuation occur, which makes the use of Favre averages, which is a density weighted
averaging procedure, more suitable. It can be written as
ψ = ψe + ψ 00 (3.16)
f00 , and the mean value is expressed

Again the mean value of the fluctuation disappears ψ
with
ρψ
ψe = (3.17)
ρ̄
3.2. TURBULENT FLOWS 21
Using the Favre strategy to average the flow variables, the instantaneous balance equa-
tions 3.1 - 3.4 can be derived as follows:
• Continuity equation
∂ ρ̄ ∂
= (ρ̄ũj ) = 0 (3.18)
∂t ∂xj
• Momentum equation
∂ ∂ ∂ p̄ ∂ τ̄ij ∂ ]
(ρ̄ũi ) + (ρ̄ũj ũi ) = − + − ρ̄u00i u00j + ρ̄gi (3.19)
∂t ∂xj ∂xi ∂xj ∂xj
• Species mass fraction
∂ e ∂ ∂ 00 00

(ρ̄Yk ) + (ρ̄ũj Yk ) = −
e ]
Vk,j Yk ρ̄uj Yk + ω̇ k (3.20)
∂t ∂xj ∂xj
• Energy equation
∂ e ∂ p̄ ∂
(ρ̄H) − + (ρ̄ũj H)
e =
∂t ∂t ∂xj
K
! (3.21)
∂ ∂ Te X ∂ Yek 00 00
∂
λ + ρ̄Dk hk − ρ̄u
]
jh + (uj τij ) + S E
∂xj ∂xj k=1 ∂xj ∂xj
On the right hand side of these equations, there occur unclosed terms due to the aver-
aging procedure. The unknown quantities are the:
] 00 00
Reynolds Stresses u i uj
The Reynolds stresses arise from the non-linear convective term in the non-averaged
equations. They are closed by the applied turbulence model (chapter 3.3), which ranges
from a zero-equation Prandtl mixing length model to Reynolds Stress Models where
transport equations for all components of the Reynolds stress tensor and the dissipa-
tion rate are solved.
00 00 00 00
Species u] ]
j Yk and Enthalpy uj h Turbulent Fluxes
The turbulent fluxes also result from the non-linear convective term of the un-
averaged equation. The most common approach to close the turbulent fluxes is the
gradient transport assumption for the species:
00 00 µt ∂ Yek
j Yk = −
ρ̄u] (3.22)
Sct,k ∂xi
and for the enthalpy:
00 00 µt ∂ h̃
jh = −
]
ρ̄u (3.23)
Sct ∂xi
where the turbulent viscosity µt is estimated from the turbulence model and Sct(,k) is
the turbulent Schmidt number (of species k). This assumption is simple to implement
and has the advantage to increases the stability of CFD codes. The diffusive contribu-
tion is added to the laminar diffusion term. In a weak turbulent flame, counter-gradient
transport may occur, where this assumption is not valid any more.
¯k
Species Chemical Reaction Rate ω̇
The modeling of the mean reaction rate is discussed in chapter 4. It is the main
goal of most turbulent flame studies.
The laminar diffusive fluxes for species or enthalpy as well as the pressure-velocity
correlation are in general neglected.
3.3 Turbulence Models

In order to close the Reynolds stress terms of the averaged equations, a large number
of turbulence models have been developed, where some selected models, especially the
models used within this work, are presented in the following. They can be distinguished
between eddy viscosity models and Reynolds stress models
Eddy Viscosity Models

Within the eddy viscosity models, the Reynolds stresses are related to the mean veloc-
ity gradient using the Boussinesq hypothesis

00 00 ∂ ũi ∂ ũj 2 ∂ ũl 2
i uj = −µt − δij
]
ρ̄u + + ρ̄k (3.24)
∂xj ∂xi 3 ∂xl 3
where k denotes the turbulent kinetic energy, which is defined as the variance of fluc-
tuations in velocity:
3
1X]
k= u00 u00 (3.25)
2 i=1 i i
The turbulent viscosity (or eddy viscosity) µt requires further modeling.
Zero- and one-equation models

The Prandtl mixing length model [131] represents a zero-equation model. The tur-
bulent viscosity, expressed by an algebraic equation, contains the velocity gradient.
Therefore no additional transport equation has to be solved.
3.3. TURBULENCE MODELS 23
For the Prandtl-Kolmogorov one-equation model, a balance equation for the tur-
bulent kinetic energy is solved. The Spalart-Allmaras [171] model solves a transport
equation for the kinematic eddy viscosity.
For the Prandtl mixing length model, and for the Prandtl-Kolmogorov model, em-
pirical relations have to be given. They have no physical foundation and therefore they
can not be applied universally.
Two-equation models
The most widely used turbulence models are the two equation models, as they are
a good compromise between computational accuracy and numerical effort. For these
models, two additional transport equations are solved.
k − ε model
The most popular two-equation model, which is still commonly used, is the k − ε
model introduced by Jones and Launder [80]. The relation of turbulent kinetic energy
k and dissipation ε to turbulent viscosity is given by the equation
k2
µt = Cµ ρ̄ (3.26)
ε
where Cµ = 0.09 is a model constant. For the turbulent kinetic energy and dissipa-
tion rate, two additional transport equations are solved with the assumption of local
isotropy in the flow:

∂ ∂ ∂ µt ∂k
(ρ̄k) + (ρ̄ũi k) = µ+ + Pk − ρ̄ε (3.27)
∂t ∂xi ∂xi σk ∂xi
ε2

∂ ∂ ∂ µt ∂ε ε
(ρ̄ε) + (ρ̄ũi ε) = µ+ + Cε1 Pk − Cε2 ρ̄ (3.28)
∂t ∂xi ∂xi σε ∂xi k k
where Cε1 = 1.44, Cε2 = 1.92, σk = 1.0 and σε = 1.3 are the default model constants.
The turbulent production Pk due to viscous and buoyant forces is modeled as
00 00 ∂ ũi
Pk = −ρ̄u
]
i uj (3.29)
∂xj
The k − ε model with the default model constants behaves fairly well for a wide range
of wall-bounded and free shear flows. In addition it is very cheap, so it is still today
a very popular model. But it is also well known to over-predict the spreading rate
of axi-symmetrical jet flows. Flow separation is predicted too late and the amount of
separation is underpredicted as a result.
k − ω model
A further popular two-equation model is the k − ω model. Compared to the k − ε
model, it does not involve the complex non-linear damping functions near the wall.
Thus it is more accurate and more robust, especially concerning the prediction of flow
separation. With this approach, the turbulent viscosity is expressed by the turbulent
kinetic energy and the turbulent frequency ω as
k
µt = ρ (3.30)
ω
Analogously to the k −ε model, two transport equations are solved for the turbulent
kinetic energy and the turbulent frequency according to Wilcox [157]

∂ ∂ ∂ µt ∂k
(ρ̄k) + (ρ̄ũi k) = µ+ + Pk − ρ̄Cµ kω (3.31)
∂t ∂xi ∂xi σk ∂xi

∂ ∂ ∂ µt ∂ω ω
(ρ̄ω) + (ρ̄ũi ω) = µ+ + Cω1 Pk − Cω2 ρ̄ω 2 (3.32)
∂t ∂xi ∂xi σω ∂xi k
where the default model constants are σk = 2.0, σω = 2.9, Cω1 = 5/9 and Cω2 = 0.075.
The calculation of the source term Pk is given in equation 3.29.
Although this model behaves quite well for flow separation, the dissipation in free
shear flows is underpredicted.
SST model
To overcome the deficiencies of both, the k − ε model, which behaves well for free
shear flows, and the k − ω model, which shows good performance in the near wall
region, Menter introduced the SST model [100]. This model blends between the k − ω
model near the wall and the k − ε model in the free stream flow. To combine these
two models, the differential equations of the k − ε model are transformed to a k − ω
formulation and a blending function F1 is introduced, where the Wilcox formulation
is multiplied by F1 and the transformed k − ε formulation by (1 − F1 ). The modified
transport equations are [170]

∂ ∂ ∂ µt ∂k
(ρ̄k) + (ρ̄ũi k) = µ+ + Pk − ρ̄Cµ kω (3.33)
∂t ∂xi ∂xi σk3 ∂xi
3.3. TURBULENCE MODELS 25
∂ ∂
(ρ̄ω) + (ρ̄ũi ω) =
∂t ∂xi

∂ µt ∂ω 1 ∂k ∂ω ω
µ+ + (1 − F1 )2ρ̄ + CSST 1 Pk − CSST 2 ρ̄ω 2
∂xi σω3 ∂xi σω2 ω ∂xi ∂xi k
(3.34)
The coefficients of this model are linear combinations of the corresponding coefficients
of k − ω model and the transformed k − ε model
Φ = F1 Φk−ω + (1 − F1 )Φtrans.k−ε (3.35)
To accounted for the transport of turbulent shear stress from which the overpredic-
tion of eddy-viscosity results, a limiter is introduced to the eddy-viscosity
a1 k
µt = ρ (3.36)
max (a1 ω, SF2 )
where F2 is the second blending function restricting the limiter to the wall boundary
layer, S is an invariant measure of the strain rate and a1 = 0.31 is a model constant.
Reynolds Stress Model

The main disadvantage of the Boussinesque hypothesis is the assumption of isotropic
turbulence. To overcome this drawback, a second category of turbulence models, the
Reynolds stress models, was introduced. Either algebraic expressions or transport
]00 00
equations are solved for the individual stress components ρ̄u i uj and for the dissipa-
tion rate. Thus seven additional equations have to be solved in a 3D flow simulation.
Although the exact turbulence production term and the inherent modeling of stress
anisotropies should make the Reynolds stress models more suited for complex flows
where sudden changes in mean strain rate occur, practice shows that they do not often
give better predictions than the eddy viscosity transport equation and have the disad-
vantage of additional numerical cost and are less robust as more transport equations
have to be solved.
For the low swirl burner test case examined in chapter 7, the Baseline (BSL)
Reynolds stress model is used. Similar to the SST model it blends between an ε-
formulation in the outer region and an ω-formulation close to the wall. The equations
for the Reynolds stresses can be written as follows:

∂ ∂ 2 0 ∂ µt ∂τij
(ρτij ) + (ul ρτij ) = −ρPij + β ρωkδij − ρΠij + µ+ (3.37)
∂t ∂xl 3 ∂xl σ∗ ∂xl
The ε based transformed transport equation results to
∂ ∂
(ρω) + (ρũi ω) =
∂t ∂xi
(3.38)
ω 2 ∂ µt ∂ω 1 ∂k ∂ω
α3 Pk − β3 ρω + µ+ + (1 − F1 )2ρ
k ∂xi σω3 ∂xi σ2 ω ∂xi ∂xi
Here the coefficients are also blends between the ε and ω based models.
A detailed description of the models used within this work can be found in [170],
and an overview of several turbulence models is given by Wilcox [157].
Chapter 4
Modeling of
Turbulent Reactive Flows
Although it is possible to describe reacting flows with exact governing equations, it
could already be seen in chapter 3 that even modeling of nonreactive flows with DNS is
not possible for the simulation of reacting flows within practical devices. In addition to
the transport equations for nonreactive flows, the transport equation for each species
needs to be solved. As can be seen in figure 4.1 a wide range of turbulent and chemi-
cal timescales is involved in combustion modeling. The chemical processes occur on a
molecular level and occur on a wide range of time scales, which span several orders of
magnitude. Fast chemical processes occurring on a time scale of nano seconds corre-
spond to reactions which reach equilibrium conditions, whereas NO-formation happens
very slowly. So the chemical timescales span a much larger range than the time scales
of the fluid flow like turbulent mixing time, diffusion or heat transfer, which depends on
the flow conditions and geometrical dimensions. As a result, the coupling of turbulence
and reaction makes the system of partial differential equations very stiff.
Figure 4.1: Physical and chemical timescales in turbulent combustion
To be able to simulate combustion in industrial applications, the Reynolds aver-

aged Navier-Stokes equations are still the best choice. In these equations, the chemical
source term appears in unclosed form and needs to be modeled. Depending on the way
how the fuel and oxidizer are injected into the combustion chamber, several combustion
models have been developed for nonpremixed and premixed flames. It is possible to
include effects from both sides into a model for partially premixed flames.
In the following, an overview of existing models is given for non-premixed and pre-
mixed flames. Furthermore, a more detailed description of the combustion models still
commonly used in industry is given. These models are also used within this work for
28 CHAPTER 4. TURBULENT REACTIVE FLOWS
comparison purposes. The proposed combustion model developed especially for par-
tially premixed internal combustion engines is presented in section 4.4.
Models for Non-Premixed Combustion

During the last decades, several non-premixed combustion models have been de-
veloped. A fundamental basis has been introduced by Burke and Schumann [35] in
1928. It is an analytical solution of the reacting structure of a diffusion flame, which is
often called ’flame sheet model’. The assumption of this solution is infinitely fast and
irreversible chemistry. The complete combustion process is described by a single step
reaction. The flame front thickness is assumed to be so small that it may be treated
as a geometrical surface. The reaction occurs when fuel and air are in stoichiometric
proportion (mixed-is-burned).
If there are no heat losses, the chemical equilibrium state is a function of mixture
fraction. In this model infinitely fast and reversible chemistry is assumed. Especially at
stoichiometry this assumption is different to the Burke-Schumann limit as dissociation
of the products is accounted for. Therefore fuel and oxidizer can coexist, provided that
the temperature is high enough. Most algorithms to calculate the chemical equilib-
rium are based on the minimization of Gibbs free energy, which is used to compute the
species mole fraction. Examples for the equilibrium calculation of an H2 /Air system
can be found in [119] and [137].
The assumption of fast chemistry (infinite Damköhler number) is no longer valid
with the Laminar Chemistry model, which is also called Finite Rate Chemistry model.
Finite rate chemistry becomes important for finite Damköhler number. The reaction
zone broadens around Z = Zst , the stoichiometric mixture fraction, which results in
a more complex flame structure. In the Laminar Chemistry model, all conservation
equations have to be considered. If the mixing time is much faster than the chemi-
cal reactions, the reactants can be considered as well mixed and the effect of turbu-
lent fluctuations can be ignored. The finite chemical effects of a non-premixed coflow
hydrogen-air diffusion flame have been examined by Magre et al. [98].
The Eddy Dissipation Model derived by Magnussen and Hjertager [97] is based on a
single step reaction and fast chemistry assumption. As it is still industrial standard, it
is also used within this work for comparison reasons. Therefore a detailed description
can be found in chapter 4.1.
The models mentioned up to now have the disadvantage that they do not prop-
erly take the turbulence-chemistry-interaction into account. Thus several models have
been introduced based on the presumed pdf (probability density function) approach of
conserved scalars. The Flamelet Concept, described in detail in chapter 4.2, is based
on this approach.
A variety of models have been developed which are based on a presumed pdf for the
mixture fraction and a transport equation for a reaction progress variable. The first
to mention is the ”Modèle Intermittent Lagrangien” (MIL). This model is supposed to
be valid in the thickened wrinkled flame regime and was first introduced by Borghi et
al. [19] and improved by Gonzalez et al. [64] and Obounou et al. [114]. Borghi tried to
simulate the interaction between turbulence and chemical reaction, particularly where
chemical and turbulent timescales are in the same order of magnitude. For this, he
takes the whole spectrum of turbulent timescales into account, instead of a single mean
29
timescale. This model assumes a high activation energy, which is applicable in combus-
tion. The local instantaneous consumption rate is determined by the fuel mass fraction
on the lean side, and by the oxidizer mass fraction on the rich side of the mixture. As
mixture fraction pdf, a β-function is used, and for the pdf distribution of timescales
an exponential function is assumed.
A further model, which uses the presumed pdf for the mixture fraction and reaction
progress variable models is the PEUL (probabilistic Euler Lagrangian) model [18][153].
The turbulent flow field is calculated with an Eulerian balance equation for the mean
velocity, turbulent kinetic energy and dissipation rate. The Lagrangian tracking of a
fluid particle only in composition space and not in physical space describes the chemi-
cal reaction. Schlatter [137] applied this method for hydrogen-air and methane-air jet
flames.
The approach of Conditional Moment Closure was independently proposed by Kli-
menko [84] and Bilger [14]. Both give a detailed review of this model in [85]. The
assumption behind this model is that most of the fluctuations in the scalar quantities
can be associated with the fluctuations of a key quantity. Instead of using conventional
averages, the reactive scalars are conditioned on the mixture fraction. For premixed
combustion a conditioning on the progress variable is proposed [85]. Means or av-
erages are the first moments, second moments are variances and co-variances of the
fluctuations about the averages, and third moments are triple correlations between
the fluctuations. Due to the conditioned description of the transport equations, the
unclosed terms can be closed by modeling the higher level moments in terms of the
lower moments. Roomina et al. [135] and Bradley et al. [26] applied this method to a
methane-air jet flame.
Pope [129] discusses in detail different pdf transport equation models, whereas
Möbus [108] and Möbus et al. [109] examined the scalar and the joint pdf trans-
port equation methods for a fast hydrogen jet flame. Lindstedt et al.[93] examined
a methane-air jet flame with the joint pdf approach. Within these models, a transport
equation for the pdf itself is solved. Compared to the presumed pdf method, the shape
of the pdf is not restricted, and the reaction term is closed as it depends only on local
quantities. Closure is needed for molecular mixing and turbulent convection terms into
the pdf. The joint pdf approach includes the flow parameters and thermochemical
parameters. In the composition pdf approach only the pdf of the thermochemical vari-
ables is solved for, the flow field is computed with RANS, using a turbulence model for
closure.
Models for Premixed Combustion

As for the non-premixed flames, several models have been developed for premixed
combustion. The Eddy Break Up (EBU) model proposed by Spalding [142], closes the
chemical source term of the species transport equation. It assumes a one-step reaction
with infinitely fast chemistry, where turbulent mixing is the rate determining process,
and an infinitely thin flame.
The Bray-Moss-Libby (BML) model, introduced by Bray and Moss [32] and further
improved by Bray et al. [29][31] is based on the assumption of a one-step irreversible
reaction between fresh gases and combustion products. Further assumptions of this
model are incompressible flow, constant chemical properties and unity Lewis number.
Thus, the reaction progress can be described with a single scalar variable c, which is
0 for fresh gases and 1 for burnt gases. The pdf of the progress variable is assumed to
consist of two delta functions, one at c = 0 and at c = 1. Additionally a Favre aver-
aged transport equation for the mean progress variable is solved, neglecting molecular
diffusion.
Among several existing flame surface density models, namely the Cant, Pope and
Bray (CPB) model [37], the Mantel and Borghi (MB) model [101], the Cheng and
Diringer (CD) model [41] or the Choi and Huh (CH) model [42], the Coherent Flame
Model (CFM) based on the ideas of Marble and Broadwell [102] is the most popular
one. Under the flamelet assumption based on flame surface area, the main idea of all
these models is to obtain the mean reaction rate from a product of the flame surface
density and the local consumption rate per unit of flame area. Furthermore, a trans-
port equation for the flame surface density is solved. The CFM model has been further
improved by Trouvé et al. [146] and Colin et al. [45] to the Extended Coherent Flame
Model (ECFM). An adaption of the ECFM model to hydrogen internal combustion
engines has been presented by Knop et al. [87]. The mean chemical source term de-
pends only on the turbulent time scale and thus operates in the condition of infinitely
fast chemistry.
The so called G-equation model describes the propagation of the flame front. The
G-equation was first introduced by Williams [158]. This flamelet model is a kinematic
approach based on a level-set formalism for the nonreactive scalar G instead of the
reaction progress variable c. An iso-scalar surface which divides the flow field in two
regions is defined as G(x, t) = G0 . If the point x is located in the burnt gas, then:
G > G0 , if it is located in the fresh gas G < G0 . Although the choice of G0 is arbitrary,
it is fixed for a certain combustion simulation [140]. For RANS modeling, a transport
equation for the Favre mean and the variance of G is solved. This model for pre-
mixed combustion is equivalent to the Flamelet concept for non-premixed combustion
described in chapter 4.2, where a tansport equation for the mean and variance of the
mixture fraction is solved. The G-equation model is described in detail in [121].
As well as for the non-premixed case, the basic ideas for pdf transport equation
combustion modeling are the same for premixed combustion. This equation is solved
using a Lagrangian particle tracking method called Monte-Carlo method. Although
the Monte-Carlo method decreases the complexity of this approach, still a large num-
ber of particles per grid cell is needed, which makes it difficult to apply to industrial
applications as it is very time consuming. A new Monte-Carlo joint PDF approach
has been introduced by Brandt et al. [23][24][25], where the representative ensemble
of particles is generated in a preprocessing step with a biased random number generator.
A more detailed summary of non-premixed and premixed combustion models with
respect to internal hydrogen combustion engines is given in [70].
4.1. EDDY DISSIPATION MODEL 31
4.1 Eddy Dissipation Model

Still a popular combustion model in industrial applications is the Eddy Dissipation
Model (EDM) derived already more than 30 years ago by Magnussen and Hjertager
[97]. It is an extension to non-premixed combustion of the Eddy Break Up (EBU)
model proposed by Spalding [142] and is based on the assumption of a single step
reaction and fast chemistry. In addition to the common conservation and transport
equations for cold flows, a transport equation for each species has to be solved [124]

∂ (ρYj ) ∂ (ρui Yj ) ∂ ∂Yj
+ = ρDj + ω̇j (4.1)
∂t ∂xi ∂xi ∂xi
where ui is the velocity component in i direction, Dj is the diffusion coefficient, Yj the

species mass fraction and ω̇j is the reaction rate of species j.
During the mixing process, the turbulent eddies follow a cascade process from the
largest eddies down to molecular scales. The Eddy Dissipation Model assumes that
fuel and oxygen are in separate eddies and the cascade process controls the rate of
combustion. So the process which determines the reaction rate is the mixing process
on the smallest length scale. As fuel and oxygen occur as fluctuating intermittent quan-
tities, the fluctuations and the mean concentrations of the species can be related. The
local rate of combustion is determined by the equation that gives the lowest reaction
rate [124]
! !
1 YeO YeP ε YeO YeP
ρω̇F = Cmag ρ min YeF , ,β ≈ Cmag ρ min YeF , ,β (4.2)
τt ν 1+ν k ν 1+ν
ω̇ F fuel mean burning rate

τt turbulent mixing time
k turbulent kinetic energy
ε dissipation rate
Cmag , β model constants
ν stoichiometric oxygen to fuel mass ratio
The indices F , O and P of the mass fraction Y denote fuel, oxidizer and products
respectively. The rate of combustion is related to the turbulent mixing time scale and
thus with the turbulent kinetic energy and the dissipation rate. Additionally the EDM
limits the rate of combustion to the minimum mean concentration of reacting species.
This model is still commonly used as it has the advantage that it can be implemented
easily, needs low computational resources and is very robust, which is especially im-
portant in industrial applications with complicated geometries, complicated flow fields
and large grids. But this model does not include any effects of chemical kinetics and
it overestimates the reaction rate where the flow field is highly strained. Additionally,
the results depend strongly on the model constants, which have to be fitted to each
case and cannot easily be extrapolated to new operating conditions.
4.2 The Laminar Flamelet Concept

In order to uncouple chemical kinetics from turbulence, Peters [116][117] introduced
the laminar flamelet concept. It is based on the assumption that the flame structure
of the local mixture fraction is determining the main characteristics of the combustion
process. Thus a diffusion flame is considered to consist of an ensemble of laminar
diffusion flamelets, which are stretched and wrinkled by the flow field. Due to this
stretching and wrinkling, the molecular transport in the flamelet and thus the chemi-
cal reaction is affected. The reaction is assumed to take place within these flamelets in
a thin reactive-diffusive layer. As long as this thin sheet, also called fuel consumption
or inner layer, is smaller than the Kolmogorov eddies, it can be regarded as laminar. If
the Kolmogorv eddies become smaller than the inner layer, they are able to destroy the
structure. The location of the reaction layer is defined by the fuel consumption layer,
which for simplicity is located at stoichiometric condition, so that the flame surface is
defined as the surface of stoichiometric mixture fraction Z(x, t) = Zst .
The mixture fraction Z is a conserved scalar. For a system with an oxidizer stream
and a fuel stream, it can be defined by the mass fractions of fuel (index 1) and oxidizer
(index2)
Y1
Z= (4.3)
Y1 + Y2
In the fuel stream, the mixture fraction is equal to 1, and in the oxidizer stream it is
equal to 0.
The stoichiometric mixture fraction is defined by
−1
ν YF,1
Zst = 1+ (4.4)
YO,2
YF,1 is the mass fraction of the fuel in the fuel stream, whereas YO,2 denotes the mass
fraction of oxidizer in the oxidizer stream. The stoichiometric oxygen-to-fuel mass ratio
is given by ν. The stoichiometric mixture fraction for H2 /air is 0.0284, for methane/air
0.055 and for C3 H8 /air flames it is 0.0601.
According to [121], the mixture fraction can be related to the well known equiva-
lence ratio φ as follows
Z 1 − Zst
φ= (4.5)
1 − Z Zst
In order to take non equilibrium effects in the combustion model into account,
Peters [116] introduced the flamelet equations, which reduces the three dimensional
problem in physical space to a one dimensional in mixture fraction space. The detailed
chemistry calculations done in a preprocessing step thus do not need to be coupled
with the turbulent flame calculation.
4.2. THE LAMINAR FLAMELET CONCEPT 33
Figure 4.2: Surface of a stoichiometric mixture in a turbulent jet diffusion flame [121]
As can be seen in figure 4.2, to obtain the flamelet equations, a coordinate transfor-
mation of Crocco type has to be performed using the mixture fraction as independent
coordinate. At a definite time at least one coordinate, e.g. x1 , has to be normal to
the surface of stoichiometric mixture. The origin of the coordinate system can move
together with the surface or independently, and has no influence on the results. For
the coordinate transformation, x1 is replaced by the mixture fraction Z, whereas the
other coordinates do not change
t, x1 , x2 , x2 → τ, Z, Z2 , Z3 (4.6)
with the transformation rules follows [116]
∂ ∂ ∂Z ∂
= +
∂t ∂τ ∂t ∂Z
∂ ∂Z ∂
= (4.7)
∂x1 ∂x1 ∂Z
∂ ∂ ∂Z ∂
= + (k = 2, 3)
∂xk ∂Zk ∂xk ∂Z
When x1 can be uniquely expressed by Z, the transformation is valid. Then laminar

flamelets exist in the turbulent flow field. So the analysis can be performed within an
infinite region around the reaction zone.
The coordinate transformation results in the flamelet equations, where the species
mass fraction Yi and temperature T are transformed into mixture fraction space. The
flamelet equation for the species mass fraction can be written as [170]
∂Yi 1 χ ∂ 2 Yi
ρ −ρ = ω̇i (4.8)
∂t 2 Lei ∂Z 2
The convective derivatives have disappeared. The flamelet equations for the tempera-
ture follows to
5
1 2 3 4
z}|{ z }| { z }| { z }| { zN }| {
2
∂T 1 ∂p χ∂ T χ ∂T ∂cp X 1 χ cp,i ∂Yi ∂T
ρ − −ρ 2
−ρ − ρ
∂t cp ∂T 2 ∂Z 2cp ∂Z ∂Z i
2 Lei cp ∂Z ∂Z
(4.9)
N
1 X q̇R ḣchem
+ ṁi hi − =
cp cp c
| i
{z } |{z} | {zp }
6 7 8
The individual terms of this equation have the following meaning:
1. instationary temperature change
2. instationary pressure change
3. heat diffusion with scalar dissipation rate as diffusion coefficient
4. convection in mixture fraction space
5. convection in mixture fraction space
6. chemical source term
7. radiation
8. enthalpy per unit time
The terms 4 and 5 in equation 4.9 describe the convection in mixture fraction space,
which results from differential diffusion in physical space between temperature and
mixture fraction. N is the number of chemical species, ρ the density, q̇R the radiative
heat loss, cp,i the heat capacities of species i at constant pressure, ω̇i the chemical
production rates hi the enthalpies and Lei the Lewis number of species i. The Lewis
number is defined as
λ
Lei = (4.10)
ρcp Dim
with the heat conductivity of the mixture λ and the molecular diffusion coefficient Dim .
The instantaneous scalar dissipation rate χ [1/sec], which is an essentially non-
equilibrium parameter and can be interpreted as the inverse of a characteristic diffusion
time, couples the flamelet equations with the flow field in physical space
2
∂Z
χ = 2DZ (4.11)
∂xj
with the thermal diffusivity DZ . The influence of convection and diffusion, normal
to the surface of stoichiometric mixture fraction due to the transformation, is also in-
cluded in the scalar dissipation rate.
As can be seen in appendix D, where the temperature distribution for H2 /air and
methane/air flames as function of the mixture fraction is shown for different scalar
dissipation rates, the maximum flame temperature reaches the adiabatic flame tem-
perature for χ → 0. When the scalar dissipation rate increases, the solution is more
and more influenced by finite rate chemistry and the increasing heat loss across the
flame sheet.
In general when flamelet models are used in combustion simulations, the pre-
integrated results are stored as a pre processing step in flamelet libraries. Therefore,
they are not dependent on the flow field, and the scalar dissipation rate χ(Z) needs
modeling before its use within the flamelet equations. According to [116] it can be
approximated as a function of mixture fraction diffusivity
a
χ= exp{−2[erfc−1 (2Z)]2 } (4.12)
π
with the assumption of constant density and diffusivity. erfc is the complementary er-
ror function. As CFD codes provide only an unconditioned, averaged scalar dissipation
rate, the above equation can also be expressed as follows
exp{−2[erfc−1 (2Z)]2 } f (Z)

χ(Z) = χ(Zst ) −1 ≡ χ(Z st ) (4.13)
exp{−2[erfc (2Zst )]2 } f (Zst )
For this equation the definition of the mean scalar dissipation rate at stoichiometric
mixture χst is needed, and can be calculated as
Cχ ε̃ Z
g 002 f (Z )
st
e(Zst ) = R 1 k̃
χ (4.14)
0
f (Z)P̃ (Z) dZ
where Cχ = 2 and P̃ (Z) is the Favre averaged probability density function.

A further approach to obtain flamelet tables for a combustion simulation is to eval-
uate a laminar, counterflow diffusion flame (see figure 4.3). With this geometrical setup
it is possible to obtain a one-dimensional diffusion flame structure, which can also be
mapped into mixture fraction space. Within this work, the code CHEM1D [172] is
used for this purpose.
In the counterflow configuration, the flame is stabilized near the stagnation plane
and can be at first considered as two-dimensional planar or axially symmetric. In the
Figure 4.3: Counterflow diffusion flame
following u is the velocity in x or radial direction, and v is the velocity in y or axial

direction. With the ansatz u = U x, the velocity u is related to the gradient U of the
velocity u and the direction x. Therefore, the governing equations can be expressed as
follows:
Continuity
d(ρv)
+ (j + 1)ρU = 0 (4.15)
dy
Momentum

dU d dU
ρv = −ρU 2 + ρ∞ a2 + µ (4.16)
dy dy dy
Mixture fraction

dZ d dZ
ρv = ρD (4.17)
dy dy dy
Reactive scalars

dψi d dψi
ρv = ρDi + ωi (4.18)
dy dy dy
For planar configurations j = 0, and for axially symmetric configurations j = 1. a is

the strain rate. The scalar dissipation rate is already given in equation 4.11.
With the assumption of sufficiently large velocities, far away from the stagnation
plane, a potential flow may be assumed. Thus the boundary conditions for the oxidizer
stream (y → ∞) are v∞ = −ay, U∞ = a and Z = 0. For the fuel side (y → −∞)
the boundary conditions are v−∞ = −(ρ∞ /ρ−∞ )1/2 ay, U−∞ = aρ∞ /ρ−∞ and Z = 1. A
detailed description of the laminar counterflow flame can also be found in [121].
Within the flamelet generation code implemented in ANSYS CFX 11 [170], only a
single value for the Lewis number of the single species may be provided by the user,
which leads in most cases to the assumption of unity Lewis number for all species. The
CHEM1D code has the advantage, that it also accounts for the species differential dif-
fusion. Three different models are available. A Lewis number can be provided for each
species according to ANSYS CFX 11. The ’Mixtureaveraged’ model and the ’Complex’
model calculate the diffusion velocities based on assumption described in chapter 2.
The Favre mean species mass fraction can then be calculated with a probability
density function P̃
Z 1
Ỹi = Yi (Z)P̃ (Z)dZ (4.19)
0
Commonly a β-pdf shape is used for P̃ (Z, x, t). The pre-integration of flamelet ta-
bles is done with CFX-RIF [170] automatically. The tables which are generated with
CHEM1D [172] still have to be pre-integrated, which is done within this work with the
calculation of the β-pdf function described in detail in appendix A.
Within the framework of the flamelet model, instead of solving the transport equa-
tion for each species, only the transport equations for the Favre mean mixture fraction
and its variance are solved. Assuming that all species have equal diffusivities, the
transport equation for the Favre mean mixture fraction can be written as [170]
" #
∂(ρ̄Z)
e ∂(ρ̄ũj Z)
e ∂ µt ∂ Ze
+ = µ̄ + (4.20)
∂t ∂xj ∂xj σZ ∂xj
where µ is the molecular dynamic viscosity, µt the turbulent viscosity and σZ is a

model coefficient. As the mixture fraction is a conserved scalar, its transport equation
contains no source term.
The transport equation for the mixture fraction variance Z g 002 can be modeled as
follows [170]
" # !2
002 002 002
g
∂(ρ̄Z ) ∂(ρ̄ũj Z )
g g ∂ µt ∂Z µt ∂ Ze
+ = µ̄ + +2 − ρ̄e
χ (4.21)
∂t ∂xj ∂xj σZg
002 ∂xj σZ ∂xj
where σZg 002 and Cχ are model coefficients. The first term on the right hand side rep-
resents the production of variance, whereas the last term models its dissipation. The
instantaneous scalar dissipation rate χe is modeled as
ε̃ g
002
e = Cχ Z
χ (4.22)
k̃
with ε̃ and k̃ being the dissipation rate and the turbulent kinetic energy, respectively.
As the species mass fractions Ỹi are previously stored in a flamelet table, they can
be obtained within the CFD simulation by coupling the CFD code with the flamelet
libraries as shown in figure 4.4, adapted from [121]
Figure 4.4: Code structure of the flamelet model
The properties Favre mean mixture fraction, mixture fraction variance and scalar
dissipation rate are calculated from the CFD code. From these values, the pre-
integrated mean values for the species mass fractions are then obtained by look-up
in the flamelet library.
4.3 The Reaction Progress Variable

In addition to the conservation equations together with the equations of state, the
transport equation for the Favre mean mixture fractions and its variance, the trans-
port equation for the Favre mean progress variable c̃ has to be solved for the improved
combustion model presented in chapter 4.4. Similar ideas have, for example, been used
by Domingo et al. [52] for partially premixed flamelets in a Large Eddy Simulation
(LES) for non-premixed lifted flames and a similar model where the flamelet model is
coupled with a pdf transport equation model has been used by Demiraydin et al. [50]
for turbulent non-premixed methane/air flames. The progress variable is defined as
the normalized mass fraction of products and describes the progress of reaction within
a flamelet. By definition c = 1 for completely burned mixtures and c = 0 for unburned
mixtures.
The mean species mass fraction Ỹi can be approximated as
Yei = (1 − c̃) Yei,u + c̃Yei,b (4.23)
where the index u and b denote the unburned and burned values of the species mass
fraction. The species mass fraction of the burned state Yei,b is derived from the flamelet
model in CFX. The mass fraction for the unburned state can be obtained by linear
blending of fuel and oxidizer composition.
4.3. THE REACTION PROGRESS VARIABLE 39
The transport equation of the reaction progress variable has the following form [28]
∂ (ρ̄c̃) ∂ (ρ̄ũj c̃) ∂ g

+ =− ρ̄u00j c00 + ẇc (4.24)
∂ t̄ ∂xj ∂xj
00 00
whereas the turbulent scalar transport term ρ̄ug
j c is modeled with a gradient transport
assumption:

∂ (ρ̄c̃) ∂ (ρ̄ũj c̃) ∂ νt ∂c̃
+ =− ρ̄ · + ẇc (4.25)
∂ t̄ ∂xj ∂xj Sct ∂xj
Sct = 0.9 is the turbulent Schmidt number and νt is the turbulent viscosity.
To close the source term ẇc in equation 4.25, several models are examined within
this work, which are presented in the following.
Zimont
The turbulent flame speed closure model was first introduced by Zimont [164] and
further improved by Zimont et al. [166][165]. The model assumes that the combustion
front consumes fuel at a turbulent flame speed st . The flame brush width of the com-
bustion front increases in time and space. This is the so called Intermediate Steady
Propagation (ISP) combustion regime. The source term ẇc of the transport equation
for the reaction progress variable (equation 4.25) is modeled by
ẇc = ρu st |∇c̃| (4.26)
where ρu is the density of the unburned, unreacted mixture. The turbulent flame speed
is then defined according to [165] as
1/2 1/4
st = AGu03/4 sl a−1/4
u lt (4.27)
where A is a model constant (for hydrogen combustion it is equal to 0.61) and u0 is

the turbulent velocity intensity. The turbulent integral length scale lt can be obtained
from the turbulent kinetic energy and its dissipation rate lt = k 3/2 /ε. au is the thermal
diffusivity of the unreacted mixture. Wrinkling and straining of the flame front caused
by the turbulent velocity field are included in the expression for the turbulent flame
speed, which is also dependent on changes in operating pressure, fuel concentration,
composition and temperature in a physically meaningful way.
The stretch factor G models the extinction and accounts for reduction of the flame
velocity due to large strain rate. It can be obtained by integrating the log-normal
distribution of the turbulent dissipation rate [164]
( r )
1 1 εcr σ
G = erfc − ln + (4.28)
2 2σ εe 2
In this equation σ is the standard deviation of the turbulent dissipation rate ε

lt
σ = µstr ln (4.29)
lη
where the default value of the model constant µstr is 0.28.

The critical dissipation rate εcr can be obtained from the kinematic viscosity ν and
the critical velocity gradient gcr
2
εcr = 15νgcr (4.30)
If the velocity gradient is smaller than this critical value, differently strained flamelets
are reduced to unstrained ones, where no quenching occurs. If it is larger, the flamelets
are highly strained. For ε > εcr extinction of the flamelets occurs.
The model has been successfully applied to a hydrogen/air jet diffusion flame by
Zimmermann et al. [163][154].
Bradley
As second correlation for the turbulent flame speed, the correlation of Bradley et al. [27]
was examined. It is based on a large number of experiments performed to measure
the turbulent flame speed for different fuels and conditions, which are presented by
Abdel-Gayed et al. [4]. These measurements were performed using the double-kernel
technique, where two kernels are ignited at the same time and meet each other in
homogeneous, isotropic stationary turbulence. A Schlieren technique is used to detect
the flame kernels. The turbulent flame speed is derived from the time span until the
kernels collide.
Bradley et al.[27] validated their correlation in the range of 0.01 < Ka Le < 0.63,
where Ka is the Karlovitz stretch factor, for which they obtained the following equation
st
= 0.88(Ka Le)−0.3 (4.31)
u0k
u0k is the effective cold mixture root mean square (r.m.s.) turbulent velocity acting on
a flame.
4.4. PARTIALLY PREMIXED FLAMES 41
For the Karlovitz number, the definition derived by Abdel-Gayed et al. [1][2] is used
0 2
u
Ka = 0.157 Re−0.5
t (4.32)
sl
When time approaches infinity t → ∞, the effective cold mixture r.m.s. turbulent
velocity can be approximated as u0 [95], which results in the following expression for
the turbulent flame speed
st = C Le−0.3 u00.55 sl0.6 lt0.15 ν −0.15 (4.33)
with C = 0.88 · 0.157−0.3 .
Lindstedt-Váos
Lindstedt and Váos [94] propose to model the source term of equation 4.25, the trans-
port equation for the reaction progress variable, using a correlation for the flame surface
density Σ, based on an assumption of fractal dimension of the flame surface
sl ε̃3/4
ẇc = ρu st Σ = CR ρu c̃(1 − c̃) (4.34)
ν 1/4 k̃
Depending on the experimental configuration, the model constant CR lies between

1.25 and 1.95. For example, the model constant with a value of 1.25 is adapted to the
database of Abdel-Gayed [2], whereas the value of 1.95 is correlated to the database of
Gulati et al. [68]. Lindstedt and Váos [94] tuned the constant to 2.6.
Bray et al. [30] investigated a methane flame with promising results although a
higher value of CR was needed to fit the data at high u0 . Brandl et al. [24] also suc-
cessfully applied this model at higher pressures, where he modeled the turbulent scalar
00 00
transport term ρ̄ugj c with a first order gradient transport assumption.
4.4 Combustion Model for

Partially Premixed Flames
In a direct injection internal combustion engine for automotive applications, cold fuel
is injected into the cylinder during the compression stroke, often in multiple injections.
Finally the mixture is ignited. The compression causes a rise of pressure and tem-
perature of the mixture, which results in a temperature difference between pure air,
fuel/air mixture and injected (cold) hydrogen. Thus, the influence of temperature and
pressure of the unreacted mixture is very important and has to be taken into account
in the flamelet tables. The effect on combustion products like H2 O or CO2 or radicals
like O2 and OH are demonstrated for a hydrogen/air flame in chapter 5.2, figure 5.4
and for a methane/air flame in chapter 6.2, figure 6.3. Although the mass fractions of
the radicals are small, they have a strong influence on the pollutant prediction.
In the models to close the source term of the reaction progress variable transport
equation, the laminar flame speed sl occurs within all mentioned correlations (Zimont,
Bradley and Lindstedt-Váos). As could be seen in chapter 2.3, and can be seen for
hydrogen, methane and heptane combustion in chapters 5.4 and 6.4, the laminar flame
speed is also strongly dependent on temperature and pressure, as well as on the mixture
fraction or equivalence ratio, respectively. As the laminar flame speed was especially
used in the past for premixed combustion, only a constant laminar flame speed was
generally applied. With the extended use for partially premixed flames, also the de-
pendence on mixture fraction is applied successfully in [161][162][163][154][136].
To describe the combustion process in a direct injection gasoline engine, Kech et
al. [81] used a similar approach as presented in this work. It is also based on a
combination of mixture fraction and reaction progress variable. The laminar flame
speed was calculated in dependence on the mean mixture fraction and its variance as
follows:
2/3
s̄l(Z̃ ) = sl,Zst PZst Z,
e Zg002 CZst (4.35)
where CZst = 0.9. This is only an approximation of the detailed description presented
below. Polifke et al. [126] developed an extended turbulent flame speed closure model
for inhomogeneously premixed combustion, where the influence of model parameters
on mixture fraction is examined in detail. Although the laminar flame speed covered
the whole mixture fraction range also occuring in non premixed combustion, it is only
dependent on the mean mixture fraction, and not on its variance. In the framework of
LES, Domingo et al. [52] showed that equation 4.25 neglects terms expressing fluxes
in mixture fraction space. This approach was also picked up by Duwig et al. [55] and
Durand [54]. The right hand side of equation 4.25 then contains two extra terms. The
first term contains the scalar dissipation rate and represents the mixing effect. It can
be neglected when the fuel mass fraction in the burned state is a linear function of the
mixture fraction. In the model considered in this work, this is only the case near stoi-
chiometry and thus can be neglected compared to the other terms. The second term is
the cross-scalar dissipation rate defined between the progress variable and the mixture
fraction. When the length scale of the mixture fraction variation is large compared to
the flame thickness, this term can also be neglected, which was done in this work.
The mixture fraction dependence of the laminar flame speed can be obtained by
two options, either by previously calculating the laminar flame speed for different mix-
ture fractions, temperatures and pressures with a chemistry code like CHEMKIN [82]
or CHEM1D [172], or by using one of the several published correlations available for
different kinds of fuel [107][86][111]. Using a chemistry code has the disadvantage that
a large range of mixture fraction, pressure and temperature combinations has to be
calculated in a previous step for internal combustion engines, which is very time con-
suming. Due to the analytical expressions of the laminar flame speed correlations,
this dependence can be accounted for very quickly. But all expressions have the dis-
4.4. PARTIALLY PREMIXED FLAMES 43
advantage, as they are developed for premixed combustion cases, that they are not
valid in the whole mixture fraction range for diffusion flames with 0 ≤ Z ≤ 1. For
non-premixed flames Z = 1 for fuels, and Z = 0 for the oxidizer.
To extend the range of validity of the different correlations for laminar flame speed,
within this work, the last valid points of the flame speed correlation on the lean or rich
side, respectively, are connected linearly with the lower or upper flammability limits.
Outside the flammability limits the laminar flame speed is so small that the flame is
quenched immediately, as soon as a perturbation occurs. So a value of 0 m/s can be
assumed for the laminar flame speed outside the flammable range.
The previous optimizations widen the range of validity of any correlation for the
laminar flame speed to the whole range occurring in diffusion flames. The correlations
are dependent on pressure, temperature and equivalence ratio (or mixture fraction). As
commercial CFD codes solve time-averaged equations, only the Favre averaged mean
mixture fraction and its variance are known. The time-averaged source term in the
transport equation for the reaction progress variable in partially premixed combustion
contains a mixture fraction dependence within the laminar flame speed. Additionally
to take the turbulence effects on the time averaged source term into account, a proba-
bility density function (pdf) PeZ,
eZ 002 is used. The resulting effective laminar flame speed
g
used in the correlations is defined by:
Z
s̃l (Z,
e Z 002 ) = sl (Z)PeZ, 002 (Z; x, t) dZ (4.36)
g eZ g
Thus the effective laminar flame speed also depends on the Favre averaged mixture
fraction and its variance. To be able to use the effective laminar flame speed efficiently
within a CFD code, a table has to be generated for the laminar flame speed depending
on pressure, temperature, Favre mean mixture fraction and mixture fraction variance.
Examples of the laminar flame speed correlation extension and table generation are
given in chapter 5 for hydrogen and in chapter 6 for methane and heptane combustion.
It is common practice in non-premixed combustion simulations to use a β-pdf
shape [76]
Γ(a + b) a−1
P̃ (Z; x , t) = Z (1 − Z)b−1 (4.37)
Γ(a)Γ(b)
where Γ is the gamma function, and α and β can be expressed by the mean mix-
ture fraction and its variance. The implemented β-pdf approach within this work is
explained in detail in appendix A.
Chapter 5
H2 Jet Flame
For evaluation purposes, the ’H2 Jet Flame’ of the TNF workshop [167] has been se-
lected as a test case for the non-premixed hydrogen diffusion flame model. It offers the
advantage of well defined boundary conditions and a relatively simple flow field. The
hydrogen jet flame has been experimentally examined by Barlow and Carter [10][8][9]
and Flury [62] with a helium dilution of 0 %, 20 % and 40 %, which offers a good
data set for comparisons with numerical methods. Thus it has been used by several
researchers for model evaluation in the framework of Large Eddy Simulations (LES)
and RANS simulations.
Near the injection nozzle, the flame is characterized by thin mixing and reaction
layers, whereas downstream the burnt gases occupy a large region of the domain and
the reaction layer is broad with near equilibrium regions at the flame tip. Due to the
relatively fast combustion chemistry of hydrogen, there is no local extinction at the
injection velocities considered. Additionally, there occurs no soot formation.
Figure 5.1: Hydrogen Jet Flame
The following chapters give an overview of the computational domain and bound-
ary conditions derived from the experimental setup(chapter 5.1), followed by exami-
nation of the influence of the Lewis number (chapter 5.2), the comparison and choice
5.1. BOUNDARY CONDITIONS 45
of a suitable turbulence model (chapter 5.3), and the influence of the laminar flame
speed (chapter 5.4). The results, where also different closure models are compared,
are discussed in chapter 5.5. The presented simulations are performed using the CFD
(computational fluid dynamics) tool ANSYS CFX [170].
5.1 Computational Domain and Boundary

Conditions
The hydrogen jet in both configurations is injected from a central tube with an inner
diameter of 3.75 mm and a wall thickness of 0.55 mm. In the case of Barlow and Carter
[9] the burner was centered at the exit of a vertical prismatic wind tunnel contraction
with a cross sectional area of 0.3 m × 0.3 m. The air coflow at the experimental setup
of Flury [62] is surrounded by a vertical wind tunnel with a hexagonal base and a di-
ameter of 0.6 m. A comparison of both setups with LDV (Laser Doppler Velocimetry)
measurements has shown no difference [62]. The radial positions where experimental
data are available are marked in red in figure 5.1.
Using the CFD program CFX, it is not possible to solve 2D flow fields. To be able
to solve a ’quasi 2D’ case, a plane with the dimension 0-150 mm in radial direction
and 0-800 mm in axial direction has been rotated by three degrees to create a 3D case.
To be able to use a structured grid, the axis has been replaced by a small tube (diam-
eter 0.02 mm). Calculations with more cells in the third direction showed negligible
differences, so a width of one cell in circumferential direction is sufficient and reduces
calculation time. In the domain with 156,000 nodes and 236,193 elements, the grid has
been refined near the visible flame. A grid refinement study showed that the solution
is grid independent.
A symmetry boundary condition has been chosen for the rotated surfaces. At the
“axis tube” and the radial boundary an adiabatic no slip wall has been placed.
The air coflow has a velocity of 1 m/s initialized with a constant profile, where the
mean velocity varies over the radius by about 1.3 % and the turbulence intensity is
about 10 %. The inlet temperature is set to 298 K.
Figure 5.2(a) shows the normalized velocity profile measured with 20 % and 40 %
helium dilution. Using pure hydrogen, no measurements of the velocity profile exist,
since it was not possible to seed the fuel due to security reasons [137]. The velocity
was normalized in both cases with the maximum velocity Umax measured. In the case
of a dilution of 20 % helium, the maximum jet velocity is 302.49 m/s, with a dilution
of 40 % helium the maximum jet velocity is 263.21 m/s. The Reynolds number of the
hydrogen jet is 10,000. Figure 5.2(a) shows an additional velocity inlet profile calcu-
lated with the power law
r n1
u(r) = 1 − Umax (5.1)
R
A fully turbulent velocity profile can be obtained by the so called 17 -rule, where n = 7,
but the profile representing the measurements is obtained with n = 12 [113], so the
46 CHAPTER 5. H2 JET FLAME
(a) Normalized radial inlet velocity (b) Turbulent kinetic energy
Figure 5.2: Profiles of velocity and turbulent kinetic energy for different dilutions of Helium, 2 20 %
Helium dilution, 4 40 % Helium dilution, - power law with n = 12
measured profile does not represent fully developed turbulent tube flow.
The measured inlet profile for the turbulent kinetic energy of the radial inlet profile
with a dilution of 20 % and 40 % Helium is shown in figure 5.2(b). The turbulent
kinetic energy can be expressed as
1
k ≡ u0i u0i (5.2)
2
For the dissipation rate ε no measurements are available. To determine the rela-
tionship between Taylor and Kolmogorov scales, Pope [130] defines the lengthscale L
characterizing the large eddies as
k 3/2
L≡ (5.3)
ε
CFX [170] advises to use 30 % of the inner diameter of the tube as the choice of the
length scale yielding L = 0.3 · 3.75mm. With this assumption, the dissipation rate ε
can be evaluated. Calculations with the Eddy Dissipation Model and different length
scales, ranging from 1L, 0.5L and 0.3L, for the calculation of the dissipation rate, used
as inlet boundary condition, show nearly no difference in the behavior of the achieved
results (see figure 5.3). This has also been seen by Schlatter [137] who performed
several tests with different levels of k and ε and obtained only negligible sensitivity of
the results. The inlet temperature of the fuel is 298 K. As the modification of hydrogen
is not known, hydrogen is assumed to be normal hydrogen (see appendix E), which
consists of 25% para and 75% ortho hydrogen.
The CFD simulations were performed using the High Resolution discretization
scheme and double precision. Depending on the local flow field, the High Resolu-
tion discretization scheme blends between a first and a second order advection scheme.
5.2. INFLUENCE OF CHEMISTRY TABLE 47
Figure 5.3: Influence of different length scales on the simulation results
The convergence criterion is 1e-6 for the residuum of all transport equations. Further
boundary conditions like the choice of the turbulence model, the flamelet table and
laminar flame speed are given in the following chapters 5.2-5.4
5.2 Influence of Chemistry Table

Within a DI engine, the cold fuel is injected into the cylinder during the compression
stroke. This is often done in multiple injections until the mixture is ignited. The com-
pression causes a rise of pressure and temperature of the mixture, which results in a
temperature difference between pure air, hydrogen/air mixture and injected (cold) hy-
drogen. As described in chapter 4.4, the change in unburned temperature and pressure
has an influence on the flamelet table.
The laminar flamelet tables were generated with CHEM1D [172]. The β-pdf de-
scribed in appendix A is used to generate flamelet tables which take the turbulence
effects into account. They are needed for the Flamelet model, and the Flamelet + Re-
action Progress Variable model. The Conaire hydrogen chemical reaction mechanism
[46] used contains 10 species. It is listed in appendix C.2. For this flame, pressure
and temperature variations as they occur in internal combustion engines are negligible.
Therefore flamelet tables were generated with a pressure of 1 bar and a temperature
of fuel and oxidizer of 298 K. 10 laminar flamelet tables ranging from a strain rate of
a = 10 1/s to the maximum strain rate depending if differential diffusion effects are
taking into account or not are used. 100 points are distributed non-uniformly along
the mixture fraction axis with a refinement of resolution near stoichiometry.
Temperature and Pressure Dependence

Figure 5.4 shows the influence of pressure and temperature on the mass fractions of
H2 O, O and OH as a function of mixture fraction Z. Temperatures and pressures
range from ambient conditions of 1 bar and 300 K to elevated conditions of 50 bar and
900 K. The laminar flamelet tables have been generated with a strain rate of 10 1/s.
(a) YH2 O
(b) YO (c) YOH
Figure 5.4: Temperature and pressure dependence of species mass fractions of H2 O, O and OH
In addition, the stoichiometric mixture fraction is plotted.

It can be seen that changes in temperature and pressure have little influence on the
mass fraction of H2 O in contrast to the strong effect on the mass fractions of the mi-
nor species O and OH. The influence on H2 O occurs mainly at stoichiometric mixture
fraction. The maximum mass fraction drops with increasing temperature and increases
with increasing pressure. It can also be expected that the influence on the global flow
field is nearly negligible since the mass fraction of H2 O represents the main combustion
product of hydrogen, and so temperature and density are closely related to the H2 O
concentration.
Figures 5.4(b) and 5.4(c) clearly show changes in the mass fraction of O and OH.
With increasing temperature both mass fractions increase strongly and with increasing
pressure the maximum decreases. Increasing temperature also broadens the mixture
fraction range where the minor species occur. Increasing pressure decreases the mix-
ture fraction range.
As the mass fractions of O and OH are very small, they only exert little influence
on the main flow field, but as can be seen from the Zel’dovich mechanism [160], these
radicals have a large effect on the NO production and thus on the pollutant prediction.
O + N2 ↔ N O + N
N + O2 ↔ N O + O (5.4)
N + OH ↔ N O + H
Therefore if only the flow field is of interest, it is sufficient to use one flamelet table
at one pressure and temperature, but as soon as an accurate prediction of NO is of
interest, it is necessary to use pressure and temperature dependent flamelet tables.
Differential Diffusion
Flamelet tables for the hydrogen jet flame have been generated with the laminar coun-
terflow flame of CHEM1D [172] at 298 K and 1 bar with a strain rate of 10 1/s. As
reaction mechanism, the Conaire mechanism [46] has been selected. As described in
chapter 2.1, there are three options available to describe the diffusion process: com-
plex, mixture averaged and with user supplied Lewis numbers for all species. Figure 5.5
shows a comparison of these three methods where the Lewis number for all species is set
to unity. Additionally the chemical equilibrium (dark blue dots) obtained with Cosi-
lab [173] and the stoichiometric mixture fraction (red vertical dashed line) are shown.
It can clearly be seen, that the simulations with the options ’complex’ and ’mixture
averaged’ result with a maximum temperature of 2540 K in a higher value than the
adiabatic flame temperature with 2390 K. As expected, the maximum temperature
using unity Lewis numbers lies slightly below the adiabatic flame temperature. These
super-equilibrium temperature levels have also been observed for turbulent H2 /N2 /air
jet diffusion flames [106] and have been investigated on laminar counterflow flames and
turbulent H2 /N2 /air flames with direct numerical simulations (DNS) [63].
Such a significant difference between unity and non-unity Lewis number has also a
strong influence on the mixing process, which can already be seen in chapter 5.3 and 5.5.
Gicquel et al. [63] examined in detail the effects which lead to the super-equilibrium
temperature and found that the local mixture when taking differential diffusion effects
into account is less strongly diluted with inert species than the mixture obtained with
unity Lewis numbers. Whereas the amount of hydrogen and oxygen determines the
heat release, the inert species act as heat ‘sink’, since the inert species have to be
heated without providing energy themselves.
Comparison with Temperature Scatter Plots

Whether the consideration of differential diffusion effects is really important for this
hydrogen jet flame can be estimated from experimental scatter plots. Figure 5.6 shows
the experimental temperature scatter plot at y/L = 1/8 compared to the flamelet
tables at different strain rates between 10 and 5000 1/s. It can be seen that flamelet
Figure 5.5: Differential diffusion effects
tables with unity Lewis number fit better the experiment than the one which takes
differential diffusion effects (Complex) into account. Thus, the flame is not influenced
by this effect. Within the HyICE project, Colin [44] showed that for IC engines dif-
ferential diffusion effects can be neglected already for Reynolds numbers above 100.
With increasing strain rate a, the maximum temperature decreases. Simulations with
CHEM1D [172] yield quenching at a strain rate of a = 11627 1/s. At this strain rate,
the stoichiometric scalar dissipation rate is χst = 145 1/s. Thus, the experiment is far
from quenching. A full set of scatter plots at all measured downstream positions is
given in appendix D.1.
Figure 5.6: Temperature distribution at y/L = 1/8

5.3. CHOICE OF TURBULENCE MODEL 51
5.3 Choice of Turbulence Model

The spreading rate of round jets, known as the ’round-jet/plane-jet anomaly’ is over
predicted by most turbulence models. It is defined as the value of radial distance to
axial distance where the velocity reaches half of the centerline value [157]. Different
approaches have been developed to improve the prediction [128][105][110]. Dally et al.
[48] propose to use either the k-ε model or the Reynolds Stress model with a modifica-
tion of Cε1 = 1.6 (standard value: Cε1 = 1.44). Due to the greater computational cost
of the Reynolds Stress model, the k-ε model has been chosen here. Calculations have
been performed with different values of Cε1 (1.44, 1.5 and 1.6). The value of 1.5 shows
the best fit to the experimental data of the mixture fraction field, which is shown in
figure 5.7. Figure 5.7(a) shows the mean mixture fraction plotted along axial direction
normalized with the visible flame length Lvis = 675 mm. As the mixture fraction is a
conserved scalar it is only influenced by the flow field. Therefore it is suited to com-
pare different turbulence models. Figure 5.7(b) shows the isolines of the stoichiometric
mixture fraction. The experimental stoichiometric flame length is Lst = 475 mm.
Although the standard values of the k-ε model predict the stoichiometric flame length
well, it is in poor agreement with the experiment close to the axis. Thus the following
calculations were performed with Cε1 = 1.5. With this choice, one slightly underpre-
dicts the mixture fraction at the first measurement point at y/Lvis = 0.125 (y/L = 1/8)
and slightly overpredicts the next measurement point y/Lvis = 0.25 and the measure-
ment points closer to the jet tip.
(a) Mixture fraction over y/Lvis (b) Stoichiometric mixture frac-

tion profiles
Figure 5.7: Influence of different values of Cε1

5.4 Implementation of Laminar Flame Speed

Within the laminar flamelet plus reaction progress variable model presented here,
three source term closure models for the reaction progress variable transport equa-
tion are compared: The Zimont model [166][165], the Lindstedt-Váos model [94] and
the Bradley correlation [27]. Within all three models, the laminar flame speed has to
be provided. Commonly, a constant value is used. When premixed flames are studied,
the laminar flame speed is in general provided as a function of the mixture fraction or
the equivalence ratio. Within this work, it is additionally provided as a function of the
mean mixture fraction and mixture fraction variance to account for turbulence effects.
Figure 5.8: Laminar flame speed of hydrogen/air mixture for different experiments and correlations
at ambient temperature and pressure
Figure 5.8 shows a comparison of different experiments and correlations for the
laminar flame speed at ambient temperature and pressure. The symbols denote exper-
iments (dark blue rhombe: Verhelst [150], red squares: Dowdy et al. [53], green delta:
Koroll et al. [88], yellow circle: Egolfopoulos et al. [59], bright blue rhombe: Aung
et al. [7], blue line: simulation with CHEM1D [172], green line: correlation of Iijima
and Takeno [75], orange line: correlation of Knop et al. [86]). As can be seen, the
maximum value of the laminar flame speed is not reached at stoichiometric conditions
for a hydrogen flame, as is the case for many hydrocarbon fuels, but on the rich side
for hydrogen-air combustion.
The double kernel measurements of Koroll [88] give higher burning velocities than
the stretch-free measurements by [150][53][59][7]. The simulation with CHEM1D and
the chemistry of Conaire [46] shows good agreement especially with the experiment of
Dowdy [53]. The correlation of Knop [86] agrees well with the experiments, especially
at the lean side. As was demonstrated by Zimmermann et al. [161] the laminar flame
speed correlation used has a noticeable influence on the results. In the following details
of the correlations used are presented.
5.4. IMPLEMENTATION OF LAMINAR FLAME SPEED 53
Correlation of Milton and Keck [107]
α β
Tu p
sl = Sl0 (5.5)
T0 p0
with Sl0 = 2.17m/s, α = 1.26, β = 0.26, p0 = 1atm, T0 = 298K.

The domain of validity is 0.5atm < p < 7atm, and 198K ≤ Tu ≤ 550K at
a stoichiometric equivalence ratio φ = 1. Thus, this correlation does not take the
changes in equivalence ratio into account. The laminar flame speed for this test case
is sl = 2.163m/s.
Correlation of Iijima and Takeno [75]
α
p Tu
sl = Sl0 1 + β ln (5.6)
p0 T0
with
Sl0 = 2.98 − (φ − 1.70)2 + 0.32(φ − 1.70)3 [m/s]
α = 1.54 + 0.026(φ − 1)
β = 0.43 + 0.003(φ − 1)
p0 = 1atm, T0 = 291K
The domain of validity is 0.5 ≤ φ ≤ 4.0, 0.5atm < p < 25atm and 291K ≤ Tu ≤ 500K
Correlation of Knop et al. [86]
α β
Tu p
sl = Sl0 (5.7)
T0 p0
The correlation domain is separated in two regions
• 0.25 ≤ φ ≤ 1.90
Sl0 = −1.7460φ5 + 10.8087φ4 − 25.5368φ3 + 26.9161φ2 − 9.4727φ + 1.1588
• 1.90 < φ
φ − 1.90
Sl0 = Sl0 (φ = 1.90) + [1.08 − Sl0 (φ = 1.90)]
5.05 − 1.90
with
β = −0.9791φ2 + 1.7829φ − 0.6323

α = 1.62
p0 = 1.013 · 105 P a
T0 = 298 K
The validity domain of this correlation is 0.25 ≤ φ ≤ 5.0, 1 bar < p < 10 bar and
298 K ≤ Tu ≤ 550 K
As under real engine conditions the ’unburned’ temperature Tu and pressure p are
not constant, several researchers [65][151][150][152][34] have examined the influence on
the laminar flame speed for hydrogen combustion. Figure 5.9 shows the results ob-
tained by Verhelst [151] for lean mixtures. With increasing pressure, the laminar flame
speed decreases, and with increasing temperature it increases.
Figure 5.9: Temperature and pressure dependence of the laminar flame speed [151]
Extension of the laminar flame speed

Because all the correlations for the laminar flame speed have been derived in the con-
text of premixed combustion, the validity domain does not cover the whole range of
diffusion and partially premixed flames. In order to amend this problem, an approach
is presented in chapter 4.4 to overcome this problem using the pressure and temper-
ature dependent flammability limits. Since the mean laminar flame speed is not only
dependent on the Favre mean mixture fraction, but also on its variance, the improve-
ments possible using a pre integrated laminar flame speed table are demonstrated in
chapter 5.5.
The hydrogen limits of flammability in air are 4 vol. % and 75 vol. % [38] at ambi-
ent temperature and pressure. That means that the flammable range lies in the range
of fuel/air equivalence ratios of 0.099 ≤ φ ≤ 7.135 which corresponds to a mixture
fraction range of 0.0029 ≤ Z ≤ 0.1726. As can be seen in figure 5.8 where the correla-
tion of Iijima & Takeno [75] is plotted, the correlations, generally derived for premixed
combustion, don’t cover the whole flammable range, and thus are not applicable in the
whole range of diffusion flames, with 0 ≤ Z ≤ 1, usually producing unphysical results
outside the given domain of validity (see figure 5.10). In diffusion flames Z = 1 for
fuels, and Z = 0 for oxidizer, as both reactants are injected in non-premixed form. The
Figure 5.10: Temperature and pressure dependence of the laminar flame speed [151]
equivalence ratio φ can be expressed by the mixture fraction Z and its stoichiometric
value Zst as
Z 1 − Zst
φ= (5.8)
1 − Z Zst
The term involving Zst is constant for a given combination of fuel and oxidizer. For
hydrogen-air combustion, the stoichiometric mixture fraction is equal to Zst = 0.0285.
For pure fuel φ → ∞ and for pure oxidizer φ = 0.
Figure 5.11 shows the temperature dependent flammability limits of hydrogen. The
experiment (red dots) has been performed by White [156] with a downward propagating
flame in a 25 mm in diameter tube. An increase of the oxidizer temperature broadens
the flammability limits because less heat has to be supplied from the burning layer. The
flammability limits vary nearly linearly with temperature. As the flammability limits
are also influenced by the size of the vessel and the direction of flame propagation,
appendix B shows the values for different vessel sizes, and in the following, correlations
are derived for a downward propagating flame and an assumed upward propagating
flame. The correlations for the upward propagation are assumed, as only experimental
results at ambient temperature are available. The green lines in figure 5.11 represent
the correlation derived for the lower flammability limit, and the blue line for the up-
per flammability limit. With the assumption of an upward propagating flame, the
flammability limits at ambient temperature and pressure are higher for the hydrogen
lean side, and lower for the hydrogen rich side. Finally the flammability limits with a
broader flammable range are used for the correlated curves for the laminar flame speed.
The following expressions give the temperature dependence of the lower and upper
flammability limit of hydrogen in air, where LF L0 and U F L0 denote the lower and up-
per flammability limit of hydrogen at ambient temperature and pressure respectively.
The correlation of flammability limits obtained from experimental results of a down-
ward propagating flame [156] marked with dashed lines can be written as
Figure 5.11: Temperature dependent flammability limits of hydrogen
T − T0

0
LF LT,experiment = LF L [vol.%] 1 − (5.9)
1200 [K]
T − T0

0
U F LT,experiment = U F L [vol.%] 1 + (5.10)
2700 [K]
The approximations for the lower and upper flammability limits assuming an upward
propagating flame, marked with solid lines in figure 5.11, are
T − T0

0
LF LT,corrected = LF L [vol.%] 1 − (5.11)
500 [K]
T − T0

0
U F LT,corrected = U F L [vol.%] 1 + (5.12)
2800 [K]
The index 0 refers to a reference state at T 0 = 293 K and p = 1 bar.

The pressure dependent flammability limits are shown in figure 5.12. The grey
solid line [13] and the grey solid line with filled dots [144] show the experimental re-
sults obtained with a downward propagating flame, and the solid line with no filled
dots [16] shows the experimental results obtained within a spherical vessel. The differ-
ent results obtained from the measurements cannot be only attributed to experimental
uncertainties. Moreover, they result from different interpretations. Bone et al. [16]
(solid line with no filled dots) defined the criterion for the flammability limits to be
100 % combustion, whereas Berl et al. [13] defined the flammability limits for 80 %
combustion.
Figure 5.12: Pressure dependent flammability limits of hydrogen
As can be seen, with increasing pressure, the flammability limits are at first nar-
rowed and with further increasing pressure they are widened. Berl et al. [13] ascribe
this phenomenon to the highly caloric ignition. When the silver wire fuses, heat quan-
tity is supplied to the system. It has a stronger influence at low pressures, hence a
low mass in the volume. The higher the pressure the smaller the influence of this phe-
nomenon.
The dashed lines show the correlations adapted to the experiment of Berl et al. [13],
and the solid lines show again the approximations assuming an upward propagating
flame. The green lines denote the lower flammability limits, and the blue lines the
upper flammability limits. Due to the fact that the flammability limits are at first
narrowed and with further increasing pressure widened, the correlations are split up
to two ranges for the lower flammability limit as well as for the upper flammability limit.
The experiments performed with a downward propagating flame can be approxi-
mated by
• Upper flammability limit
– 0 atm ≤ p < 9.22 atm

p − 285
U F Lp1 ,experiment = (5.13)
−4
– 9.22 atm ≤ p < 220 atm
U F Lp2 ,experiment = 2.17017 lnp − 6.48263 · 10−3 p + 63.753 (5.14)

• Lower flammability limit
– 0 atm ≤ p < 18.6844 atm

p + 31
LF Lp1 ,experiment = (5.15)
4.578
– 18.6844 atm ≤ p < 220 atm
LF Lp2 ,experiment = 11.5476−4.0747·10−2 p+1.8864·10−4 p2 −3.0605·10−7 p3

(5.16)
The pressure and temperature dependent lower and upper flammability limits can be
approximated as
LF L(p, T ) = LF Lp T 0 + LF LT − LF L0

(5.17)
U F L(p, T ) = U F Lp T 0 + U F LT − U F L0

(5.18)
The pressure and temperature dependent flammability limits are used to extend
the range of validity of the laminar flame speed, and therefore of the correlation.
Thus, as model parameters used in the simulations, at first a constant laminar flame
speed with 2 m/s derived from the correlation of Milton and Keck [107] equation 5.5 was
used. Then a mean mixture fraction dependent laminar flame speed where the result
derived with CHEM1D are connected linearly to the flammability limits was used.
With this function an integration was performed to obtain a laminar flame speed table
dependent also on the mixture fraction variance. Figure 5.13(a) and 5.13(b) show the
mean mixture fraction dependent laminar flame speed, and the mean mixture fraction
and mixture fraction variance dependent effective laminar flame speed, respectively.
(a) sl (Z)
e (b) sl (Z,
e Zg002 )
Figure 5.13: Boundary conditions for the effective laminar flame speed
5.5. RESULTS AND DISCUSSION 59
5.5 Results and Discussion

This chapter compares different commonly used combustion models and the improved
combustion model with the experimental data of the hydrogen jet flame described at
the beginning of chapter 5 and 5.1. Compared (in the following figures) are the Eddy
Dissipation Model (EDM, grey solid line), the Flamelet model (Flamelet, green solid
line) and the partially premixed model with different implementations of the laminar
flame speed. As source term closure models, the Zimont model [165][166] (Zim., solid
line) with a constant laminar flame speed of 2 m/s (dark blue dotted line) derived
from the correlation of Milton and Keck [107], a mean mixture fraction dependent
laminar flame speed extrapolated to the flammability limits (sl (Z), orange solid line),
and the laminar flame speed table dependent on the mean mixture fraction and mix-
ture fraction variance (sl Table, cyan solid line). Furthermore, the source term closure
models together with the laminar flame speed table, the Bradley model [27] (Bra.,
bright green dashed line) and the Lindstedt-Váos model [94] (Lin., purple dashed line)
are compared. Laminar flame speed tables with unity Lewis number (Le) and taking
differential diffusion (dd, solid lines with squares) effects into account are also shown
in all the following figures of this chapter. The rms values of the experiment are given
as error bars.
The following results are plotted as functions of the radial distance at different
downstream positions at y/L = 1/8 (y/D = 23), y/L = 3/8 (y/D = 68), y/L = 1/2
(y/D = 90) and y/L = 1/1 (y/D = 180) where L is the visible flame length and D
the diameter of the hydrogen injector. For a visualization of compared radial positions
please refer to figure 5.1. r is the radial distance and R is the radius of the hydrogen
injector (R = 1.875 mm).
Mixture Fraction
For the experimental values, according to the definition of Bilger et al. [15] the mixture
fraction is defined as
0.5 (YH − Y2H ) /WH + 2 (YO − Y2O ) /WO

ZBlgr = (5.19)
0.5 (Y1H − Y2H ) /WH + 2 (Y1O − Y2O ) /WO
where YH and YO are the hydrogen and oxygen mass fractions in the measured sample,
the indices 1 and 2 denote the mass fractions of hydrogen and oxygen in the fuel stream
and the coflow stream respectively. WH and WO are the atomic masses of hydrogen
and oxygen. The measurements of the mixture fraction based on validation flames
have an uncertainty of 5.2 % [10].
Figure 5.14 shows the mean mixture fraction distribution at different radial down-
stream positions. All in all, the difference between the models is very small. The main
difference can be seen close to the injector, at y/L = 1/8. All models under-predict
the experimental mixture fraction close to the axis, which is a result of the turbulence
model selected (see also figure 5.7). The pure Flamelet model predicts the highest
mixture fraction close to the axis, followed by the Flamelet model together with a
transport equation for the reaction progress variable and a constant laminar flame
(a) y/L = 1/8 (b) y/L = 3/8
(c) y/L = 1/2 (d) y/L = 1/1
Figure 5.14: Mixture fraction distribution at different radial downstream positions
speed, a mean mixture fraction dependent laminar flame speed sl and the effective
laminar flame speed table. For r/R ¿ 2, the difference between the simulation models
is negligibly small. Between r/R = 3 and r/R = 5 there is good agreement between
simulation and experiment. From r/R = 6, the experiment is slightly over predicted,
which is, as already discussed, influenced by the turbulence model.
As could already be seen in figure 5.7, the difference between the models using
flamelet tables accounting for differential diffusion or not is negligible until y/L = 3/8,
where the models using flamelet tables generated with the assumption of unity Lewis
number predict a slightly smaller mixture fraction than the flamelet tables accounting
for differential diffusion.
At y/L = 1/1, the mixture fraction is over predicted by all the models over the
entire radial range. This will have a strong effect on the temperature distribution since
in this (lean) region, the temperature very sensitively depends on the mixture fraction.
Regarding again figure 5.5 the temperature distribution has a high gradient on the
lean side. Considering the point at the axis, the experiment gives a mixture fraction
of 0.014, and the simulation a mixture fraction of 0.02. Assuming unity Lewis number
and a strain rate of 10 1/s, the corresponding temperatures are 1604 K and 2463 K,
which is a difference of 859 K. Of course the resulting temperature also depends on the
scalar dissipation rate of the considered point.
As the mixture fraction is a conserved scalar, it could already be seen in chapter
5.3 that it mainly depends on the flow field and thus on the selected turbulence model.
So the low sensitivity of this quantity on the combustion model was to be expected.
Figure 5.15: Mixture fraction variance along axial direction
Figure 5.15 shows the mixture fraction variance at the axis of the hydrogen jet
flame. Close to the nozzle exit, the variance is close to zero, strongly increases to a
maximum of 0.17 and decreases again below 0.001 for y/L ¿ 0.2. Where the variance is
close to 0, nearly no difference between the effective laminar flame speed table and the
mean mixture fraction laminar flame speed is expected. In that case the pdf reaches a
Dirac delta peak and as can be seen in figure 5.13(b), the laminar flame speed is nearly
the same as for sl (Z) (figure 5.13(a)).
Mass Fraction of Hydrogen

Figure 5.16 shows the mass fraction of hydrogen plotted as a function of the radial
distance at different downstream positions. All in all, poor agreement is achieved with
the models considering differential diffusion effects, which was already expected, since
the scatter plots show, that differential diffusion effects are unimportant in this flame.
At y/L = 1/8 the best agreement with the experimental values is obtained with
the Eddy Dissipation model. Considering the models with unity Lewis number, the
Flamelet model shows slightly better agreement close to the axis. But already from
r/R = 1 all of the Flamelet models again show negligible difference. Close to the axis
they under predict the experiment due to the turbulence model. The simulated mix-
ture fraction is smaller than the one of the experiment (see figure 5.14(a)), so also the
(a) y/L = 1/8 (b) y/L = 3/8
(c) y/L = 1/2 (d) y/L = 1/1
Figure 5.16: Mass fraction of H2 at different radial downstream positions
predicted mass fraction of hydrogen is smaller. Good agreement is achieved between

r/R = 3 and 6 whereas they slightly over predict the experiment between r/R = 7 and
8, where the EDM also shows very good agreement.
At the further downstream positions (figure 5.16(b) - 5.16(d)) the EDM and all the
Flamelet models assuming unity Lewis number show no difference any more, as the
fluctuations are smaller, too. At all positions, excellent agreement with the experiment
is achieved. At y/L = 1/1 (figure 5.16(d)) hydrogen is completely consumed.
Mass Fraction of Oxygen

The mass fraction profiles of O2 predicted by the different combustion models compared
to the experimental data are given in figure 5.17. Again poor agreement is achieved
taking differential diffusion effects in the flamelet tables into account (dd), but this is
also an effect of the selected turbulence model, where it also showed worse agreement
(see figure 5.7) than the tables generated with unity Lewis number (Le).
(a) y/L = 1/8 (b) y/L = 3/8
(c) y/L = 1/2 (d) y/L = 1/1
Figure 5.17: Mass fraction of O2 at different radial downstream positions
At y/L = 1/8 between r/R = 5 and 10, the profiles predicted by all models are
somewhat shifted to the oxygen side, which can be an effect of the turbulence model
used, but may also be an effect due to the averaging process of the experimental data,
which shifts the sampling probes to the rich side [10]. In this region there is negligible
difference between the models using flamelet tables with unity Lewis number. Between
r/R = 5 and 8, the Eddy Dissipation model shows slightly worse agreement than the
other models, between r/R = 8 and 10 it shows slightly better agreement. Close to the
axis at 0 < r/R < 5, the EDM model as well as the laminar Flamelet models do not
predict the increased value of oxygen. The only model that reflects the experiment near
the axis is the Flamelet + Reaction Progress Variable Model, where the best agreement
with the experimental results is achieved with laminar flame speed accounting for the
dependency on mixture fraction and also on mixture fraction variance. Regarding the
results obtained with the Zimont model, best agreement is achieved using the laminar
flame speed table, where the effective laminar flame speed depends on the mean mix-
ture fraction and its variance, followed by the laminar flame speed which depends only
on the mean mixture fraction. Worst agreement shows the simulation using a constant
value for the laminar flame speed. The Bradley model and the Lindstedt-Váos model
used with the laminar flame speed table show negligible difference, but show worse
agreement than the Zimont model in that region.
In this region close to the nozzle, the accuracy of the experimental measurement
is not known. The measurements were performed with a Raman scattering technique.
Partly the signal of O2 may be due to temperature dependent crosstalk from H2 rota-
tional Raman scattering. Although Barlow performed a correction for this crosstalk,
it my not be accurate enough [113].
(a) whole computational domain
(b) EDM (c) Flamelet (d) Flamelet + RPV
Figure 5.18: Comparison of different combustion models near the injector exit
Figure 5.18 shows a comparison of the distributions of oxygen mass fraction and
temperature obtained with the different combustion models close to the nozzle exit.
The temperature distribution is plotted on the left side and the O2 mass fraction dis-
tribution on the right side of the pictures. Figure 5.18(a) shows the results of whole
computational domain obtained with the Flamelet model and unity Lewis number
where the black box denotes the zoomed region presented in figures 5.18(b)-5.18(d).
These figures show the results of the Eddy Dissipation Model, the Flamelet model and
the Flamelet + Reaction Progress Variable Model, where the Zimont model with the
laminar flame speed table was used. With the Eddy Dissipation model, in contrast to
the other models, no air diffuses towards the centerline. As combustion is controlled
by the species that deliver the lowest reaction rate (see equation 4.2), the air is burned
before it is able diffuse so close to the centerline.
For the other models, the mass fraction is dependent on the profile of the probabil-
ity density function (described in appendix A) which in turn depends on the mixture
fraction and its variance. In shear layers and also close to the nozzle, the turbulent ki-
netic energy is high and thus the mixture fraction variance, which influences the shape
of the pdf. Thus near the injector, pure air can exist near the centerline.
Figure 5.17(b) shows the results at a downstream position of y/L = 3/8. Again
all the models using a flamelet table with unity Lewis number show nearly no differ-
ence. Between r/R = 8 and 18, the experiment is slightly under predicted, then it
shows good agreement until r/R = 24, where the experiment is over predicted. Worse
agreement is achieved with the Eddy Dissipation model which strongly under pre-
dicts the experiment between r/R = 8 and 18. For larger radial distance it shows the
same behavior as the other models. The results obtained with tables accounting for
differential diffusion strongly under predict the experiment over the whole radial range.
The same behavior of the different combustion models can be seen in figure 5.17(c),
but this time the experiment is under predicted over nearly the whole range. Only
from r/R = 26 the simulation shows good agreement. At y/L = 1/1 (figure 5.17(d))
all models completely under predict the experimental values, but the profile is identical.
Mass Fraction of Water

Figure 5.19 shows the mass fraction distribution of H2 O at different axial positions.
Near the centerline at y/L = 1/8 best agreement is achieved with the Eddy Dissi-
pation Model, the Flamelet model and the Flamelet + RPV model with a constant
laminar flame speed and a flamelet table with unity Lewis number. The Bradley and
the Lindstedt-Vaós model using a laminar flame speed table under predict the experi-
mental values, but still show better agreement than the Zimont model using sl (Z)e and
sl (Z,
e Zg002 ). From r/R = 4, the models using a flamelet table with unity Lewis number
again show nearly no difference. Although the maximum concentration is under pre-
dicted by all of the models, the position of the maximum is reproduced well. Only the
maximum value of the EDM model and the models using flamelet tables calculated
with differential diffusion effects, is shifted to the oxygen side. The last ones again
show all in all the worst agreement at all downstream positions. But with increasing
radial distance the EDM model shows slightly better agreement than the other models
which in turn results in a different overall shape than obtained by the experiment.
At the following downstream positions (figure 5.19(b) - 5.19(d), all the flamelet
models (unity Lewis number) show no difference, as well as the flamelet models (differ-
ential diffusion). At y/L = 3/8 the first slightly under predict the experimental values
(a) y/L = 1/8 (b) y/L = 3/8
(c) y/L = 1/2 (d) y/L = 1/1
Figure 5.19: Mass fraction of H2 O at different radial downstream positions
until r/R = 8. Between r/R = 8 and r/R = 20, they show excellent agreement. With
further increasing radial distance, they under predict the experimental results. The
EDM model also slightly under predicts the experiment close to the axis, but where
the other models show good prediction, it strongly over predicts the experiment until
it shows the same behavior as the other models from r/R = 19 onwards. The models
accounting for differential diffusion in the flamelet tables at first under predict the ex-
periment and from r/R = 10 strongly over predict it.
At y/L = 1/2, all the flamelet models (unity Lewis number) and the EDM model
show good agreement with the experiment until r/R = 5, where the flamelet mod-
els start to slightly, and the EDM strongly over predicts the experiment. Again, the
flamelet models (differential diffusion) strongly over predict the experiment.
At the position of the visible laminar flame length (figure 5.19(d)) all the combus-
tion models completely over predict the experiment, whereas the profile is equivalent,
which is a result of the under prediction of the mixture fraction at this station.
Temperature Distribution
(a) y/L = 1/8 (b) y/L = 3/8
(c) y/L = 1/2 (d) y/L = 1/1
Figure 5.20: Temperature distribution at different downstream positions
Figure 5.20 shows the temperature profiles of the hydrogen diffusion jet flame.
Again, the radial profiles at different downstream positions are compared whereas the
same behavior as before can be seen. The main difference between the different com-
bustion models can only be seen at y/L = 1/8. Best agreement for small r/R values is
achieved with the EDM, the Flamelet and the Flamelet + RPV with sl = 2 m/s. The
Zimont models using sl (Z)
e and a laminar flame speed table, as well as the Bradley and
Lindstedt-Váos model, slightly under predict the temperature close to the centerline.
The models using differential diffusion flamelet tables over predict the experimental
results. From r/R = 4 the flamelet (Le) models again show negligible difference, and
the results compared to the experiment are slightly shifted to the oxygen side, but
the maximum temperature is well reproduced. The EDM model strongly over predicts
the maximum temperature, but shows slightly better agreement from r/R = 8. The
flamelet models (dd) strongly over predict the maximum temperature and show worst
agreement with increasing radial distance.
Figure 5.20(b) shows the results at y/L = 3/8. All the models using the unity Lewis
number flamelet table show excellent agreement close to the centerline until r/R = 8
where they start to slightly over predict the temperature. The Eddy Dissipation Model
also shows good agreement until r/R = 6 where it starts to strongly over predict the
temperature until it shows the same behavior as the other models from r/R = 20
onwards. The models using flamelet tables accounting for differential diffusion show
good agreement at the centerline, then slightly under predict the experiment until they
strongly over predict the experiment from r/R = 11.
At y/L = 1/2 (figure 5.20(c)), the simulation results are also shifted to the oxygen
side. The maximum temperature is well predicted by the models using flamelet tables
with unity Lewis number. Worse agreement is achieved with the EDM model, and
worst agreement with the combustion models using flamelet tables with differential
diffusion.
The same behavior of the combustion models can be seen in figure 5.20(d). Al-
though all the models completely over predict the experimental results, the models
(Le) show better agreement than the EDM model. The worst agreement show again
the models (dd). As could already be seen in figure 5.7, the flame length in the sim-
ulations is longer than in the experiment, which is a result of the over prediction of
mixture fraction ratio at this station (see also the discussion of the mixture fraction
distribution). As already mentioned, the mixture fraction distribution depends mainly
on the turbulence model used, thus some of the difference between predicted and mea-
sured temperature can be attributed to the turbulence model.
Summary
Summing up the results of the comparison of different combustion models with the
experimental data of a hydrogen jet diffusion flame, it could be seen, that the main
difference between experiment and simulation is due to the turbulence model selected.
The Eddy Dissipation Model shows the worst behavior of all, as it assumes a one
step reaction which especially results in a strong overprediction of the maximum tem-
perature. The Flamelet model accounting for differential diffusion effects within the
flamelet tables showed different behavior to the models assuming unity Lewis number.
This is also an effects of the turbulence model. Using the same turbulence model,
the flame is longer, which can be accounted to the different position and and a higher
value of the maximum flame temperature. As Chapter 5.2 showed, differential diffusion
effects in this flame are of minor importance within the flamelet tables. The main dif-
ference between the models using a flamelet table can be seen at positions where high
fluctuations in mixture fraction occur. Especially the increased oxygen distribution
close to the injector exit could be predicted only with the burning velocity model using
an effective laminar flame speed table or a mean mixture fraction dependent laminar
flame speed.
Chapter 6
Sandia D Flame
As second validation test case, a further experimentally well characterised flame of the
TNF Workshop [167] has been selected. It is a piloted methane/air diffusion flame
examined experimentally by Barlow and Frank [11] and Schneider [138], where all in
all six flames with different Reynolds number have been evaluated. The range is from
laminar cases with Re = 1100 (Sandia A) to turbulent flames with high Reynolds num-
bers close to extinction (Re = 44800, Sandia F). The burner has been developed by
Masri et al. [104] and consists of an axissymmetric jet surrounded by a pilot placed in a
coflowing air stream. The pilot of this burner is a heat source of hot gases produced by
small premixed flames in order to stabilize the main jet at the burner exit. Within this
study, only the Sandia D flame is examined with a Reynolds number of 22400 with a
small degree of extinction. With increasing Reynolds numbers the probability of local
extinction also increases in the region close to the injector exit. There is a reignition
and complete combustion further downstream.
Figure 6.1: Sandial D Flame
The following chapter gives an overview of the computational domain and the used
boundary conditions in the simulations (chapter 6.1). Since also heptane is examined
in this study, the following chapters 6.2 and 6.4 show the influence of both, methane
and heptane, on the chemistry table and the laminar flame speed, respectively. Chap-
70 CHAPTER 6. SANDIA D FLAME
ter 6.3 shows the choice of the turbulence model, and chapter 6.5 gives the results of
the simulations compared to the experiment.

Conditions
The fuel, which consists of a mixture of 25 vol. % CH4 and 75 vol. % dry air, resulting
in a mass fraction for methane of YCH4 = 0.156 and air of YAir = 0.844, is injected
through a central nozzle with a diameter of 7.2 mm. Within this work also a hypho-
thetical heptane flame with the same stoichiometry (Zst = 0.351) is examined, so the
mass fraction of heptane at the inlet is YC7 H16 = 0.175389 and the mass fraction of air
consists of YN2 = 0.632480 nitrogen, and YO2 = 0.192131 oxygen. The pilot annulus
inner diameter is 7.7 mm and its outer diameter is 18.2 mm. The wall thickness of the
outer annulus is 0.35 mm. The coflowing air is unconfined whereas the wind tunnel
exit of the experiment has the dimensions of 300 mm × 300 mm. Figure 6.1 shows
the computational domain as well as the radial positions, where experimental data are
available.
As already mentioned in chapter 5.1, it is not possible to perform real 2D simula-
tions with CFX. So again a ’quasi 2D’ case is generated by rotating the symmetry plane
by three degrees with one cell in the third direction around the y-axis. The symmetry
plane has the dimensions 0 to 600 mm in radial direction and 0 to 1000 mm in axial
direction. As the air coflow is unconfined, a larger radial distance is used than the air
wind tunnel exit to be sure that the wall won’t influence the flame shape. In order to
be able to use a structured grid, the axis has been replaced by a small tube with a
diameter of 0.4 mm. The resulting computational domain consists of 54,792 nodes and
27,068 elements, the grid has been refined near the visible flame. A grid refinement
study showed that the solution is grid independent.
On the rotated surfaces, a symmetry boundary condition is used. At the radial
boundary and at the ”axis tube” an adiabatic slip wall has been chosen.
The ’additional’ air coflow has a mean inlet velocity of 0.1 m/s, a temperature of
291 K and a pressure of 0.993 atm. The velocity profile from the wind tunnel mea-
surements is given in figure 6.2. The turbulent kinetic energy and eddy dissipation are
calculated as in equations 5.3 and 5.2.
The velocity distribution of the lean pilot and the main jet is also given in figure 6.2.
The temperature of the pilot is 1880 K and the mixture fraction is 0.27 (φ = 0.77).
The temperature of the main jet is 294 K.
The CFD simulations were performed using the High Resolution discretization
scheme and double precision. The convergence criterion of the residuum of all trans-
port equations is 1e-6. Additional boundary conditions like the choice of the turbulence
model, the used flamelet tables and the used effective laminar flame speed are given in
the following chapters 6.2-6.4.
Figure 6.2: Inlet velocity boundary conditions
6.2 Influence of Chemistry Table

As explained in chapter 5.2, the unburned temperature and pressure changes extremely
within a DI engine. This is due to the strongly transient behavior resulting from the
compression, which generates a rise of pressure and temperature of the mixture which,
in turn, results in a temperature difference between pure air, the fuel/air mixture and
the injected cold fuel.
The laminar flamelet tables used within the simulations of the Sandia D flame
are generated with CHEM1D [172] for the methane combustion simulations, and with
CFX-RIF [170] for the simulations with heptane. For the methane simulations, lami-
nar flamelet tables for unity Lewis number as well as tables accounting for differential
diffusion effects are generated using the GRI3.0 [174] mechanism for 15 strain rates
ranging from a = 10 1/s to the maximum strain rate, which is different if differential
diffusion effects are taken into account or not. 100 points with a refinement close to the
stoichiometric point are distributed along the mixture fraction range. With the β-pdf
described in appendix A, the flamelet tables are modified to also obtain the influence
of the mean mixture fraction and mixture fraction variance.
Temperature and Pressure Dependence

To examine the influence of temperature and pressure on the flamelet tables, figure 6.3
shows the mass fractions of H2 O, CO2 , O2 and OH as function of mixture fraction for
pure methane injected into air. Figure 6.4 shows the results of pure gaseous heptane
injected into air. The unburned temperatures are 300 K, 600 K and 900 K, and the
pressures are 1 bar and 50 bar. In addition, the stoichiometric mixture fraction is in-
dicated, which is 0.0548 for methane and 0.0618 for heptane combustion. Note that in
figures showing the mass fractions of H2 O and CO2 (figures 6.3(a),6.3(b),6.4(a),6.4(b))
the mixture fraction range is from 0 to 1, and in the figures showing the mass fractions
of O and OH (figures 6.3(c),6.3(d),6.4(c),6.4(d)) it is from 0 to 0.2.
It can be seen for both the methane and heptane cases, that for the major species
like H2 O and CO2 changes in temperature and pressure have a stronger effect on the
(a) Dependence of YH2 O (b) Dependence of YCO2
(c) Dependence of YO (d) Dependence of YOH
Figure 6.3: Temperature and pressure dependence of a methane/air flame
mass fractions than in the hydrogen case (see figure 5.4). For H2 O, the maximum value
is slightly shifted to the fuel side for all considered cases and is higher for the methane
air flame. There is nearly no influence on the lean side. The maximum value of H2 O
mass fraction of the methane case is nearly independent on pressure and temperature
changes, but on the rich side the mass fraction increases with decreasing temperature
and decreases with increasing pressure. In the case of CO2 , the influence of tempera-
ture and pressure is considerably stronger for methane and heptane. Again, there can
be seen no difference on the lean side, but the maximum mass fraction value increases
with increasing pressure and decreases with decreasing temperature. It is higher for
the heptane flame compared to the methane flame. On the rich side a different be-
havior for methane and heptane can be observed. For methane the mass fraction of
CO2 decreases with increasing temperature and decreases with increasing pressure. For
heptane, the mass fraction also decreases with increasing temperature, but regarding
the pressure behavior, it can be seen that for 300 K the mass fraction increases with
increasing pressure, for 600 K the mass fractions at 1 bar and 50 bar are nearly the
same, and for 900 K they decrease for increasing pressure. As H2 O and CO2 are the
(a) Dependence of YH2 O (b) Dependence of YCO2
(c) Dependence of YO (d) Dependence of YOH
Figure 6.4: Temperature and pressure dependence of a heptane/air flame
main combustion products, and thus the temperature and density are closely related to
these concentrations, it can be expected that they have also an influence on the global
flow field.
The effect of temperature and pressure on the minor species O and OH is presented
in figures 6.3(c) and 6.3(d) for methane and in figures 6.4(c) and 6.4(d) for heptane.
Here the influence is even stronger than for the major species. For both mass fractions
and cases, the mass fractions increase with increasing temperature and decrease with
increasing pressure. With increasing temperature, the mixture fraction range is broad-
ened. With increasing pressure, the mixture fraction range is narrowed. As the mass
fractions of O and OH are small, they have only little influence on the main flow field,
but as can be seen again from the Zel’dovich mechanism [160] (see equation 5.5), the
radicals have a strong effect on the NO production and thus on the pollutant prediction.
In cases where the unburned temperature and pressure changes, like in the DI
engine, it is necessary to use temperature and pressure dependent flamelet tables, as
they influence both, the global flow field as well as the pollutant prediction.
Differential Diffusion
Figure 6.5: Temperature distribution at y/D = 15
Barlow et al. [12] examined the complete piloted CH4 /air jet flame series (Sandia
A-F) to identify the importance of molecular diffusion and turbulent transport. These
flames span a Reynolds number range from 1100 to 44800. So they cover a range from
laminar flames (Sandia A) to transitional jet flames (Sandia B) to turbulent flames
(Sandia D-F). They found that even the Sandia B flame (Re = 8,200) shows strong
effects of differential diffusion. With increasing Reynolds number and with increasing
downstream position, the diffusive transport of the scalar structure is more and more
dominated by the turbulent transport. They also stated that in flames D and E the
differential diffusion effects are negligible, which is also confirmed by figure 6.5. It
shows a scatter plot at x/D = 15 obtained from the experimental data together with
the flamelet tables generated with CHEM1D for the Sandia D flame with the GRI3.0
[174] mechanism. As described in chapter 2.1 there are three options to describe the
diffusion process. Here the option of unity Lewis number is used (Le, solid lines) with a
strain rate close to Zero and a strain rate of 1227 1/s, where differential diffusion effects
are neglected, and the option ”complex” (solid lines with square symbols) is used with
a strain rate close to Zero, which accounts for differential diffusion effects. Additionally
the position of the stoichiometric mixture fraction is indicated (Zst = 0.351). With the
assumption of differential diffusion, the maximum temperature is shifted to the lean
side and is lower compared to the assumption of unity Lewis number. But it can be
seen that the assumption of unity Lewis number better reproduces the shape of the
scatter plots. Additional comparisons at different downstream positions can be found
in appendix D.2.
Because in most industrial combustion applications the Reynolds numbers typically
involved are even higher than in these laboratory flames, it might be expected that it
is appropriate to assume equal diffusivities.
6.3. CHOICE OF TURBULENCE MODEL 75
6.3 Choice of Turbulence Model

The Sandia D flame as well as the hydrogen jet flame, discussed in chapter 5, are both
featuring round jet whose spreading rate is over predicted by most turbulence models
(see chapter 5.3). Again the k-ε model is used for the simulations due to the low
computational cost. As well as for the hydrogen jet, simulations have been performed
with Cε1 = 1.44 (standard value), 1.5 and 1.6. Figure 6.6 shows in figure 6.6(a) the
mean mixture fraction plotted along axial direction normalized with the nozzle diameter
d = 7.2 mm. Additionally the position of stoichiometric mixture fraction is plotted.
The mixture fraction is suitable for the choice of turbulence model, as it is a conserved
scalar and mainly influenced by the flow field. Figure 6.6(b) shows the isolines of
the stoichiometric mixture fraction. The solid lines represent Flamelet simulations
with flamelet tables generated with unity Lewis number (LE), and the solid lines with
square symbols represent simulations with Flamelet tables which account for differential
diffusion effects (CO). The visible flame length of the Sandia D flame is Lvis = 482 mm,
and the stoichiometric flame length is Lst = 338 mm. The results show that simulations
with Cε1 = 1.5 produce best agreement with the experiment. The difference of flamelet
tables with differential diffusion effects and unity Lewis number is not as large as for
the hydrogen jet flame.
(a) Mixture fraction over y/D (b) Stoichiometric mixture fraction

profiles
Figure 6.6: Influence of different values of Cε1
6.4 Implementation of Laminar Flame Speed

To close the source term of the transport equation of the reaction progress variable,
the models considered here contain the laminar flame speed, which has to be provided.
The following section shows a comparison of measurements and derived correlations
for the laminar flame speeds of methane and heptane. As the correlations also only
cover a limited mixture fraction range, the extension to the temperature and pressure
dependent flammability limits is shown.
Figure 6.7 shows a comparison of different experiments and correlations for the
laminar flame speed of methane air mixtures at ambient temperature and pressure
for different values of equivalence ratio. The symbols denote the results obtained by
experiments (green squares: Bosschaart et al. [20], mauve rhombes: Egolfopoulos et
al. [58], green crosses: Andrews et al. [6], red deltas: Iijima and Takeno [75]). The
correlations are given by solid lines, whereas the red line shows the correlation of
Iijima and Takeno [75], equation 6.2, the orange line shows the correlation of Müller et
al. [111], equation 6.3, and the blue line shows the results obtained with the program
CHEM1D [172]. Compared to the laminar flame speed of hydrogen (see figure 5.8),
the maximum value is much smaller for methane fuel. Although the maximum value
is also shifted slightly to the rich side, the shift is not as strong as for the hydrogen case.
Figure 6.8 shows the laminar flame speed for heptane/air mixtures at ambient tem-
perature and pressure. The symbols denote the experimental results obtained by Davis
et al. [49] (green squares), Kwon et al. [90] (mauve rhombes) and Huang et al. [73] and
[74] (red deltas). The red and blue line show the results of computations performed by
Huang et al. [73] and Held et al. [72], respectively. The orange line again shows the
correlation of Müller et al. [111], equation 6.3.
In the following, the correlations for the laminar flame speed of methane and hep-
tane are given.
Figure 6.7: Laminar flame speed of Methane/Air mixtures for different experiments and correlations
Figure 6.8: Laminar flame speed of Heptane/Air mixtures for different experiments and correlations
Correlation of Gu et al. [67]

The correlation derived by Gu et al. is only valid for methane air mixtures.
α β
Tu pu
sl = Sl0 [m/s] (6.1)
T0 p0
with
φ Sl0 α β
0.8 0.259 2.105 -0.504
1.0 0.360 1.612 -0.372
1.2 0.314 2.000 -0.438
The validity domain of this correlation is between 300 and 400 K and between 0.1 and
1.0 bar.
This correlation has the disadvantage, that it changes the constants with equiva-
lence ratio. Thus in order to be able to use it within simulations, a correlation of the
constants dependent on the equivalence ratio would have to be derived.
Correlation of Iijima and Takeno [75]

Iijima and Takeno examined the effects of temperature and pressure on the burn-
ing velocity of hydrogen and methane. The derived correlation of hydrogen is given in
equation 5.6, the correlation for methane is given in the following equation:
α
p Tu
sl = Sl0 1 + β ln [cm/s] (6.2)
p0 T0
with
Sl0 = 36.9 − 210(φ − 1.12)2 + 335(φ − 1.12)3 [cm/s]

α = 1.60 + 0.22(φ − 1)
β = −0.42 − 0.31(φ − 1)
p0 = 1atm, T0 = 291K
The domain of validity is 0.8 ≤ φ ≤ 1.3, 0.5 atm < p < 30 atm and 291 K ≤ Tu ≤ 500 K
Correlation of Müller et al. [111]

Müller et al. derived correlations for lean to stoichiometric hydrocarbon/air and
methanol/air flames for a wide range of pressures and temperatures from numerically
calculated mixtures.
n
Tb − T 0

0 m Tu

sl = A T YF,u 0
(6.3)
T Tb − Tu
The indices u and b denote the unburned and burned state. The inner layer temperature
T 0 represents the crossover temperature between chain-branching and chain-breaking
reactions. The constants m and n are given in table 6.1. YF,u is the mass fraction of
fuel in the unburned gas.
The function A (T 0 ) only depends on thermodynamic and kinetic properties and is
given as:

0
G
A T = F exp − 0 (6.4)
T
where F and G are constants given in table 6.1.

With the assumption that the inner layer temperature T 0 does not depend on the
equivalence ratio, Müller et al. [111] derived a correlation for T 0 for different pressures
such that the best fit for the burning velocities is obtained. The constants for B and
E are also given in table 6.1.

E
p = B exp − 0 (6.5)
T
Müller et al. defined the burnt gas temperature Tb as the adiabatic flame temper-
ature at chemical equilibrium and approximated it for lean flames with the following
equation:
Tb = aTu + b + cφ + dφ2 + eφ3 (6.6)

Tables 6.1 and 6.2 contain the constants and coefficients for calculating the laminar
flame speed and the adiabatic flame temperature.
Fuel B [bar] E [K] F [cm/s] G [K] m n

CH4 3.1557e8 23873.0 2.21760e1 -6444.27 0.565175 2.5158
n − C7 H16 1.7000e6 17508.0 7.95600e3 912.00 0.52 2.30
Table 6.1: Approximation constants for burning velocity
Fuel a b [K] c [K] d [K] e [K] Le

CH4 0.627 1270.15 -2449.0 6776 -3556 0.91
n − C7 H16 0.490 758.7 -277.8 4269 -2642 2.056
Table 6.2: Coefficients for calculating the adiabatic flame temperature and values for the Lewis number
Further constants to calculate the laminar flame speed are available for C2 H2 , C2 H4 ,
C2 H6 , C3 H8 , CH3 OH, i − C8 H18 in [111].
The validity domain of the temperatures lies between 298 K and 800 K, for the
pressures between 1 bar and 40 bar and for the fuel-to-air equivalence ratio φ between
0.6 and 1.
Extension of the laminar flame speed

Also the correlations derived for methane and heptane don’t cover the whole flammable
range occurring in diffusion flames. Thus the correlations are extrapolated linearly to
the temperature and pressure dependent flammability limits which lies in the range of
5 vol. % and 15 vol. % [47] for methane in air. This corresponds to a mixture fraction
range of 0.0283 ≤ Z ≤ 0.0888.
For heptane only few data for the flammability limits are available from litera-
ture, which are also only measured at the reference state at ambient temperature and
pressure. The lower and upper flammability limits of heptane are given for different
measurement techniques in table 6.3.
For methane a broader range of measurements has been performed in the past.
Appendix B shows the influence of different measurement techniques and propagation
directions on the flammability limits at ambient temperature and pressure. Also tem-
perature and pressure dependent flammability limits are available. Figure 6.9 shows
the temperature dependent lower (left) and upper (right) flammability limits given for
different equivalence ratios φ measured with different techniques. The blue lines show
the results obtained by White [156] with a tube of 25 cm in diameter for a downward
propagating flame. The orange line shows the lower flammability limit measured by
Burrell et al. [36] for a downward propagating flame in an explosion pipette with a vol-
ume of 100 cm3 . The green line with circles gives the results of Taffanel et al. [143] for a
downward propagating flame. The results for both, the lower and upper flammability
limit of a downward propagating flame, obtained by Mason et al. [103] are marked
Diameter LFL [%] UFL [%] Ref.
Upward Propagation of Flame

2 [inch] 1.10 6.70 [47]
5.3 [cm] 2.26 - [57]
Downward Propagation of Flame

- 1.1 - [47]
Vessel
- 1.0 6.0 [61]
Table 6.3: Flammability limits of heptane
with red lines. The bright blue line and the green line with squares shows the upper
flammability limits obtained by Van den Schoor [147][148] using a bomb of 200 mm
inner diameter and Vanderstraeten et al. [149] obtained with a closed spherical reaction
vessel with a volume of 8 dm3 , respectively.
Figure 6.9: Temperature dependent flammability limits of methane
In the following, temperature dependent flammability correlations are obtained

from the experiments. Assuming a downward propagating flame, marked with dashed
lines in figure 6.9, the correlations for the lower flammability limit and upper flamma-
bility limit are as follows:
T − T0

0
LF LT,experiment = LF L [vol.%] 1 − (6.7)
1720 [K]
T − T0

0
U F LT,experiment = U F L [vol.%] 1 + (6.8)
1400 [K]
The lower flammability limit correlation is approximated using the experimental

results of Burrell et al. [36], and the upper flammability limit is correlated with the
experiment of White [156].
Assuming the widest possible flammable range, which is in general obtained with
an upward propagating flame (see appendix B), the lower flammability limit becomes:
T − T0

0
LF LT,corrected = LF L [vol.%] 1 − (6.9)
1390 [K]
The upper flammability limit is correlated on the results of Vanderstraeten et al. [149]
who used a spherical vessel for the experiments and obtained a larger upper flamma-
bility limit than previous measurements with upward propagating flames. Thus the
UFL is correlated as
T − T0

0
U F LT,experiment,bomb = U F L [vol.%] 1 + (6.10)
1200 [K]
The correlations derived with the assumption of widest possible flammable range
are marked with solid lines in figure 6.9. The index 0 within equations 6.7 to 6.10 refer
to a reference state at T 0 = 293 K and p = 1 bar.
Figure 6.10: Pressure dependent flammability limits of methane
Figure 6.10 shows the influence of pressure on the flammability limits. Whereas the
lower flammability limit changes only slightly, the upper flammability limit changes
remarkably. All measurements of downward propagating flame shows at first an in-
crease of the LFL with pressure and above a certain value, which cannot be defined
exactly from the present data available, it decreases. This behavior cannot be seen for
the UFL. Except for the data measured by Bone et al. [16] (lilac curves) all the other
measurements show an increase of the UFL with increasing pressure. Above 35 bar the
slope of the linear increase in pressure changes abruptly [149]. The measurements of
Mason et al. [103] are marked in red, those of Terres et al. [144] are marked in orange
and those of Berl et al. [13] are marked in dark blue.
Vanderstraeten et al. [149] derived the following correlation for the pressure depen-
dent upper flammability limit
" 2 #
0 p p
U F Lp,experiment,bomb = U F L [vol.%] 1 + 0.0466 − 1 − 0.000269 0 − 1
p0 p
(6.11)
This correlation is marked in green in figure 6.10 together with their measurements
in a spherical vessel (solid green line with squared symbols). It can be seen that this
correlation gives only reasonable results up to a pressure of about 80 bar, above which
it changes the slope and the UFL shows unphysical behavior and strongly decreases.
Thus the following correlation is derived assuming a maximum possible flammable
range
U F Lp,max = U F L0 [vol.%] + 1.5 lnp + 0.2 p (6.12)
With the assumption of a downward propagating flame, a correlation following the

measurements of Terres et al. [144] and Berl et al. [13] is derived
U F Lp,downward = U F L0 [vol.%] + 0.1192 p (6.13)
In contrast to the upper flammability limit, the lower flammability limit slightly
increases at first up to approximately a pressure of 35 bar. Then it decreases with
increasing pressure. Thus the correlation for the lower flammability limit is divided in
two parts, the increasing and decreasing part.
• Downward propagation:
Assuming downward propagation, the correlation is derived in accordance to the
measurements of Berl et al. [13], Terres et al. [144] and Mason et al. [103].
– 0 bar ≤ p ≤ 35 bar
LF Lp1 ,downward = LF L0 [vol.%] + 0.0574 p (6.14)

– 35 bar < p < 200 bar

p
LF Lp2 ,downward = LF L|35 bar [vol.%] + 0.3 · 1 − (6.15)
35 bar
• Assumption of maximum possible range:

The correlation under the assumption of a maximum possible range is derived
in accordance to the measurements of Bone et al. [16] with the latest findings
derived by Van den Schoor [147]
– 0 bar ≤ p ≤ 30 bar
LF Lp1 ,max = LF L0 [vol.%] + 0.005 p (6.16)
– 30 bar < p < 200 bar

p
LF Lp2 ,max = LF L|35b ar [vol.%] + 0.3 · 1 − (6.17)
35 bar
The resulting dependence on pressure and temperature can be found in equations

5.17 and 5.18.
In order to take the influence of turbulence on the laminar flame speed into account,
an effective laminar flame speed table is generated using the pre integrated β-pdf
approach (appendix A) to obtain the influence of the Favre mean mixture fraction and
mixture fraction variance on the effective laminar flame speed. The resulting table for
methane can be seen in figures 6.11(b).
The compared values for the laminar flame speed are a constant value of 0.42 m/s
and a mean mixture fraction dependent laminar flame speed derived using the correla-
tion of Müller et al. [111] (equation 6.3) and extended linearly to the flammability limits
at ambient temperature and pressure. Also for the effective laminar flame speed table
for methane and heptane, dependent on the mean mixture fraction and the mixture
fraction variance, the correlation of Müller et al. [111] is used in combination with the
extension to the flammability limits. Figure 6.11(a) and 6.11(b) show the dependence
of the effective laminar flame speed on the mean mixture fraction and on the mixture
fraction variance, respectively. Of course for an internal combustion engine also the
influence of pressure and temperature on the laminar flame speed has to be taken into
account.
(a) sl (Z)
e (b) sl (Z,
e Zg002 )
Figure 6.11: Boundary conditions for the effective laminar flame speed
This section describes the results obtained with the improved combustion model com-
pared to the standard flamelet model and experimental data. The experiment is marked
with red symbols. The bars used in the figures reflect the rms degree of fluctuation.
The simulation results obtained with the Flamelet model are marked with green lines,
whereas the flamelet table generated with unity Lewis number is marked with the
solid green line (Flamelet, Le) and the table taking differential diffusion effects into
account is marked with a green line and square symbols (Flamelet, dd). For clarity,
the comparison of unity Lewis number and differential diffusion effects are only plotted
for the Flamelet model. The burning velocity model is used only with flamelet tables
generated with unity Lewis number. There the influence of the choice of the laminar
flame speed is examined. As flame speed closure model the Zimont model [165][166] is
used with a constant laminar flame speed of 0.42 m/s (dark blue solid line: Zim., Le,
sl =const.), a mean mixture fraction dependence (orange solid line: Zim., Le, sl (Z))
and an effective laminar flame speed dependent on mean mixture fraction and variance
(bright blue solid line: Zim., Le, sl Table). Additional further source term closure mod-
els together with the laminar flame speed table are compared; the Bradley model [27],
bright green dashed line with delta symbols (Bra., Le, sl Table) and the Lindstedt-Váos
model [94], purple dashed line with delta symbols (Lin., Le, sl Table). The dark blue
dashed line (C7 H16 , Zim., Le, sl Table) show the results obtained for heptane with the
Zimont model, flamelet tables with unity Lewis number and a laminar flame speed
table.
The results are compared as function of the radial distance at different downstream
positions at y/D = 15, 30, 45 and 60, where D = 7.7 mm is the inner diameter of the
main jet injector, and r is the radius. The positions are marked in figure 6.1.
Mixture Fraction
In the analysis of experimental data, the definition of Bilger et al. [15] was applied to
calculate the mixture fraction
0.5 (YH − Y2H ) /WH + 2 (YC − Y2C ) /WC

ZBlgr = (6.18)
0.5 (Y1H − Y2H ) /WH + 2 (Y1C − Y2C ) /WC
whereas the subscript H denotes hydrogen, and C carbon. The subscript 1 denotes
the fuel inlet and 2 the oxidizer inlet. WH and WO are the atomic masses of hydrogen
and oxygen.
(a) y/D = 15 (b) y/D = 30
(c) y/D = 45 (d) y/D = 60
Figure 6.12 shows the mean mixture fraction distribution at different radial down-
stream positions. At y/D = 15 (figure 6.12(a)) close to the axis, best agreement
is achieved with the Flamelet model where flamelet tables are used taking differential
diffusion effects into account. Flamelet tables with unit Lewis number predict a slightly
higher mixture fraction than the experiment. The same results are obtained with the
burning velocity model with constant laminar flame speed. The Zimont model using
a laminar flame speed table slightly under predicts the experiment close to the axis.
There the Zimont model with sl (Z) and the Bradley model with sl (Z, e Z
g 002 ) show the
same behavior and under predict the experiment even more. Worst agreement shows
the Lindstedt-Váos model with a laminar flame speed table, which strongly under pre-
dicts the mixture fraction close to the axis. From r/D = 1 all the models show nearly
the same behavior and over predict the experimental results. The over prediction is
mainly a result of the turbulence model, which could already be seen in figure 6.6,
where the stoichiometric mixture fraction is shifted further to the oxygen side than in
the experiment.
In figure 6.12(b) at y/D = 30, all models under predict the experiment close to the
axis whereas the Zimont model using a table for sl shows good agreement with the
Reynolds averaged experimental results followed by the Zimont model with sl (Z), the
Zimont model with sl = const., which again shows equivalent results as the Flamelet
model with unity Lewis number, and the Bradley model. The Lindstedt-Váos model
followed by the Flamelet model with differential diffusion tables results in the lowest
mean mixture fraction close to the axis. At r/D = 1.5, all the models again show negli-
gible difference and over predict the experiment, which was already expected regarding
figure 6.6.
At y/D = 45 (figure 6.12(c)) the mean mixture fraction is over predicted by all
models over the whole range. Between r/D = 0 and 2.5, best agreement is achieved
by Flamelet model (Le = 1), Lindstedt-Váos model and the burning velocity model
(flamelet + reaction progress variable) with constant laminar flame speed. Worst
agreement shows the model with sl (Z).e The other models are in between. But with
regard of the rms values of the mixture fraction, plotted as error bars, the models show
good agreement with the experiment. Between r/D = 2.5 and 6 the difference between
the models is negligible, whereas the flamelet model with differential diffusion flamelet
tables predicts a slightly higher mixture fraction than the other models. The same
behavior can also be seen at y/D = 60, with the difference that close to the axis the
models over predict the experiment but reach them with increasing radial distance.
The experimental stoichiometric flame length of the methane flame is Lst = 338 mm,
whereas the simulated stoichiometric flame length is 345 mm and for the heptane flame
using the same turbulence and combustion models it is 403 mm. So the heptane flame is
longer than the methane flame, which is reflected in figure 6.12. For all axial distances,
the mixture fraction predicted by the heptane flame is higher than for the methane
flame. Having a look at equation 2.8, which describes the global stoichiometric reac-
tion, it can be seen that for the heptane flame with
C7 H16 + 11.0O2 + 11.0 · 3.762N2 → 7CO2 + 8H2 O + 11.0 · 3.762N2 (6.19)
compared with the methane reaction
CH4 + 2.0O2 + 2.0 · 3.762N2 → CO2 + 2H2 O + 2.0 · 3.762N2 (6.20)

much more air has to be supplied for a stoichiometric reaction. As mixing occurs on
the same time level, the flame becomes longer for the heptane flame.
Figure 6.13: Mixture fraction variance along axial direction
The axial distribution of the mixture fraction variance of the Sandia D flame can be
seen in figure 6.13. As the maximum variance of 0.0145 is reached at about y/D = 30,
it can be expected, that the main difference between the combustion models using an
effective laminar flame speed table, and the combustion models using sl (Z), can be
seen at this position close to the axis.
Mass Fraction of Methane

The major species methane is presented in figure 6.14 at various downstream locations.
At y/D = 15 all models under predict the measured mass fraction. Best agreement
shows the Zimont model with a table for sl followed by the unity Lewis number flamelet
model and constant laminar flame speed. These two models again show very similar
behavior. Slightly lower values are predicted by the flamelet table accounting for differ-
ential diffusion and the Bradley model. The lowest mass fraction for methane and thus
also the worst agreement is predicted by the Lindstedt-Váos model. From r/D = 1.5
onward the models show similar behavior and good agreement with the experiment.
At y/D = 30 (figure 6.14(b)) a stronger difference between the models can be iden-
tified. As already the mixture fraction of the simulations show a lower value, also
the methane mass fraction is under predicted. Best agreement is achieved with sl (Z).
e
The Bradley model and the Lindstedt-Váos model, which are nearly equivalent, show
a lower mass fraction followed by the two models, which predict very similar results,
the Flamelet with differential diffusion flamelet tables and the Zimont model with a
sl table. The Flamelet model with unity Lewis number flamelet table shows smaller
(a) y/D = 15 (b) y/D = 30
(c) y/D = 45 (d) y/D = 60
Figure 6.14: Mass fraction of CH4 at different radial downstream positions
values than the one with differential diffusion flamelet tables. Again, this one shows
the same results as the burning velocity model with constant laminar flame speed.
At y/D = 45 and 60 all the methane is nearly consumed in the experiment as well
as in the numerical results.
As methane is only a combustion product within the heptane combustion, the values
are of course lower. At y/D = 15 the mass fraction at first increases until r/D ≈ 0.75
and then decreases until r/D = 1.5. For larger radial distance no methane is predicted.
At y/D = 30 the maximum mass fraction is predicted close to the axis and decreases
to zero until r/D = 2. For y/D = 45 the maximum methane mass fraction is 1.3e-3
and for y/D = 60 it is 3.8e-5.
(a) y/D = 15 (b) y/D = 30
(c) y/D = 45 (d) y/D = 60
Figure 6.15: Mass fraction of O2 at different radial downstream positions
An even stronger influence of the different combustion models can be seen in the
oxygen mass fraction distribution, which is plotted at different downstream positions
in figure 6.15. At y/D = 15 (figure 6.15(a)) between r/D = 0 and 1 the model with
sl (Z)
e and the Bradley model show nearly the same behavior and agree well with the
Favre averaged experimental results. Although the Lindstedt-Váos model shows the
same behavior close to the axis it starts to over predict the values in this region with
increasing radius. The Zimont model with an effective laminar flame speed table shows
good agreement with the Reynolds averaged results. Close to r/D = 0 it can be seen,
that the Flamelet model accounting for differential diffusion within the flamelet ta-
bles shows higher values than the unity Lewis number flamelet tables, but both under
predict the experimental measurements. There is negligible difference between the
Flamelet model, and the burning velocity model with constant laminar flame speed.
The difference between the Zimont and Flamelet models decreases with increasing ra-
dius. For r/D > 1 these models under predict the experiment. The minimum value
is nearly equal for these models and below 0.05. Although the Bradley model under
predicts the experiment, too, its minimum value is larger. The Lindstedt-Váos model
even over predicts the minimum oxygen mass fraction obtained by experiments. With
further increasing distance the models show more and more the same behavior and the
oxygen mass fraction is predicted lower than in the experiment.
At y/D = 30 all the models under predict the measurements although they show
good agreement at radii larger than r/D = 5. The increased H2 O value close to the
axis is predicted by the Zimont model using sl (Z)
e and the Lindstedt-Váos model very
well; also the Bradley model, which at first shows smaller values and then larger ones
shows the increased value of oxygen close to the axis. The Zimont model with a ef-
fective laminar flame speed table strongly under predicts the experiment close to the
axis. The flamelet model with tables accounting for differential diffusion effects predicts
higher values in this region than the one generated with the assumption of unity Lewis
number, which shows the same behavior as the burning velocity model with constant
laminar flame speed. Between r/D =1 and 4 the flamelet model with a differential dif-
fusion flamelet table shows smaller values for the oxygen mass fraction than the other
models, which show nearly similar results.
Between 0 < r/D < 2, at y/D = 45, (figure 6.15(c)), good agreement with the
Reynolds averaged experimental results is achieved with the Flamelet (flamelet table
with unity Lewis number) model, with the burning velocity model with constant lam-
inar flame speed and with the Lindstedt-Váos model, followed by the Zimont and the
Bradley model with a laminar flame speed table, which show negligible difference in
that region. Slightly smaller values are predicted with sl (Z).
e The Flamelet model
accounting for differential diffusion within the flamelet tables predicts the lowest O2
mass fraction. Between 2 < r/D < 3.5 there is negligible difference between the models,
except the Flamelet model with differential diffusion, but all under predict the mea-
surement results. Between 3.5 < r/D < 8 the simulations tend to show good agreement
with the experiment.
The same behavior of the models compared to each other can also be seen in fig-
ure 6.15(d) at y/D = 60. Close to the axis all models under predict the experimental
values. Above r/D = 3 there is negligible difference between the models, and they agree
well with the experiment, except the Flamelet model with differential diffusion, which
gives smaller values. The reason for the lower prediction of the oxygen mass fraction
at y/D = 45 and 60 is the higher prediction of the mixture fraction (see figure 6.12),
which in turn is an effect of the turbulence model.
Similar trends in the mass fraction distribution of oxygen for the heptane flame.
At y/D = 15, starting at a slightly smaller value than the equivalent model used for
methane combustion close to the axis, decreases strongly and predicts a much smaller
value than for methane, whereas the minimum is reached for a smaller radius, and
increases strongly again until it shows the same behavior as the methane flame. The
same shape behavior can be seen in figure 6.15(b) for y/D = 30. For y/D = 45 and
60 the shape is also the same as for the methane models and the experimental results,
but again the mass fraction predicted for small radii is lower than for the methane flame.
(a) y/D = 15 (b) y/D = 30
(c) y/D = 45 (d) y/D = 60
Figure 6.16: Mass fraction of H2 O at different radial downstream positions

Figure 6.16 shows the mass fraction distribution of the product species water. At
y/D = 15, close to the axis, very good agreement with the measurements is achieved
for the burning velocity models using the Zimont, Lindstedt-Váos and Bradley model
for source term closure and an effective laminar flame speed table and sl (Z). e The
Zimont model using sl (Z)
e and the Bradley model correspond well with the Favre av-
eraged measurements, whereas the other two models show better agreement with the
Reynolds averaged experimental results. Near the axis worst agreement is achieved
with the two flamelet models and the partially premixed model with constant laminar
flame speed. All models except the Lindstedt-Váos model over predict the maximum
mass fraction of water and also the position is shifted to the oxygen side. So above
r/D = 1 the simulations over predict the mass fraction of hydrogen, whereas burning
velocity models using a laminar flame speed table or sl (Z)
e show slightly better agree-
ment than the flamelet model or the partially premixed model with constant laminar
flame speed. The flamelet model with differential diffusion flamelet tables predicts the
highest H2 O mass fraction.
A bit further downstream at y/D = 30 all models over predict the water mass frac-
tion until r/D = 4.5. The measurements show an increase of water until a maximum
value is reached at about r/D = 1.25, where it starts to decrease again. This shape is
only predicted by the Zimont model with sl (Z), e the Bradley and the Lindstedt-Váos
model with a laminar flame speed table and with flamelet tables which take the effects
of differential diffusion into account. The position of the maximum is represented best
by the Bradley and Lindstedt-Váos model. Although the Zimont model with constant
laminar flame speed and a laminar flame speed table as well as the Flamelet model
(Le) also show a slight increase close to the axis, it is not as strongly developed as for
the other models. Above r/D = 2.5 there is negligible difference between the models
expect again for the Flamelet model with differential diffusion flamelet tables, which
predicts higher values.
Figure 6.16(c) shows the mass fraction of water in radial direction at y/D = 45.
Nearly all model show a relatively good agreement with the Reynolds averaged mea-
surement results. Close to the axis, the Flamelet model with unity Lewis number
together with the Zimont model with constant laminar flame speed predicts the low-
est values, whereas the Zimont model with sl (Z)
e predicts slightly higher values. The
other models lie in between. The Favre averaged results are lower. For r/D > 0.5,
the Flamelet model with the flamelet table which accounts for differential diffusion
strongly over predicts the results. For r/D > 6.5 the other models under predict the
measurements. Except for the Flamelet model with differential diffusion, all models
show nearly the same behavior for r/D > 2.
The same behavior of the models can be seen at y/D = 60 in figure 6.16(d), al-
though at this position even the Reaynolds averaged results are over predicted for small
radiuses. This changes with r/D > 7, where also the Favre averaged measurements are
under predicted.
Also for the mass fraction of H2 O the predicted shape is the same using heptane
instead of methane. The maximum value at y/D = 15 is reached for a smaller radial
distance, which is the same at y/D = 30. At y/D = 15 near the position of highest
mass fraction, the prediction lies in between the calculation of the methane flame with
the Lindstedt-Váos model and the other models. Closer to the axis and with increasing
radial distance as well as at further downstream positions, a smaller mass fraction is
predicted over the whole radial direction than for the methane flame. This is also a
result of the reaction mechanism. Having again a look at equations 6.19 and 6.20, it
can also be seen, that the ratio of moles of CO2 to H2 O is 7:8 for heptane, and 1:2
for methane. Thus less hydrogen mass fraction is predicted for the heptane. In the
following it can be seen that this is vice versa for CO2 , where the heptane/air flame
shows a higher mass fraction for carbon dioxide than the methane/air flame.
Mass Fraction of Carbon Dioxide

As second combustion product carbon dioxide is examined at different downstream
positions along radial direction in figure 6.17. Figure 6.17(a) shows the results of mea-
surement and simulation at y/D = 15. Between r/D = 0 and 1 the Zimont model with
sl (Z),
e the Lindstedt-Váos model and the Bradley model show the same behavior; also
the Zimont model with the laminar flame speed table and the Lindstedt-Váos model
(a) y/D = 15 (b) y/D = 30
(c) y/D = 45 (d) y/D = 60
Figure 6.17: Mass fraction of CO2 at different radial downstream positions
as well as the Flamelet model (unity Le) and the Zimont model (sl = const.). Between
r/D = 0 and 1.5, the first mentioned models slightly under predict the measurements,
the second at first also slightly under predict the measurement, but then show good
agreement, and the third mentioned slightly over predict the measurements close to
the axis, but with increasing distance also show good agreement. The maximum value
is over predicted by all models except the Lindstedt-Váos model which predicts nearly
the same value as the Favre averaged experimental results, and are shifted to a larger
radial distance, whereas the Flamelet model (Flamelet, dd) predicts the highest mass
fraction. For r/D > 1.5 all models over predict the experiment.
Figure 6.17(b) shows the radial distribution at y/D = 30. Close to the axis between
0 ≤ r/D < 1.2, the lowest mass fraction of CO2 is predicted by the Zimont model with
sl (Z).
e The Bradley and Lindstedt-Váos model correspond very well with the Favre
averaged experimental data. Higher mass fraction is predicted by the Zimont model
followed by the Zimont model with constant laminar flame speed and the Flamelet
model with unity Lewis number. Both show also negligible difference. The Flamelet
model which accounts for differential diffusion effects within the flamelet table predicts
the highest values, even for the maximum mass fraction. At the maximum all other
models show negligible difference. Compared to the experiment it is over predicted
and shifted to the oxygen side. Above r/D = 3.5, the Flamelet model (Flamelet, dd)
predicts slightly lower values than the other models, and the Lindstedt-Váos model
shows slightly higher values.
At y/D = 45 (figure 6.17(c)) the same behavior of the models compared to each
other as in figure 6.17(b) can be seen. Although close to the axis the difference is
smaller, and all models slightly over predict the experimental results. With increasing
radial distance the simulation again is shifted to the oxygen side, whereas again the
Flamelet model (Flamelet, dd) predicts a slightly lower mass fraction of carbon dioxide.
Further downstream at y/D = 60 (figure 6.17(d)), the model behavior compared
to each other changes. Although the Favre averaged experimental results are over pre-
dicted between ≤ r/D < 8.5, the simulation only slightly over predicts the Reynolds
averaged results above r/D = 4. Between r/D = 0 and r/D = 3.5, the lowest mass frac-
tion is derived with Flamelet model with unity Lewis number, and the highest value is
predicted by the Zimont model with the laminar flame speed dependant on the mean
mixture fraction. The other models lie in between, but they are all close together.
Above r/D = 4 the models again show negligible difference except the Flamelet model
(differential diffusion), which show the same behavior as at the other downstream po-
sitions.
Comparing the heptane flame to the methane flame, the predicted CO2 mass frac-
tion is much higher at all downstream positions. With increasing axial and radial
distance, the predicted mass fraction of the heptane flame reaches the same values as
the methane flame.
Examining the temperature distribution at different downstream positions, it can be
seen that at y/D = 15 (figure 6.18(a)), the Zimont model with sl (Z) e and the model
using the Bradley correlation for the turbulent flame speed show nearly the same be-
havior. At first the temperature is slightly over predicted, whereas with increasing
radial distance they show good agreement with the Favre averaged experimental re-
sults. But the maximum value differs for both and is predicted at a larger radius than
within the experiments, whereas the maximum temperature is higher for the Zimont
model than for the Bradley model. Also the Zimont model using the effective laminar
flame speed table agrees quite well with the experiment close to the axis, and with the
Reynolds averaged results with increasing radius. The Lindstedt-Váos model predicts
slightly higher values for small radius and lower values with increasing radius. Again,
the maximum temperature is shifted to the oxygen side, as also the stoichiometric mix-
ture fraction is shifted to a larger radius as can be seen in figure 6.12(a), which in turn
is due to the turbulence model, but the maximum value corresponds quite well to the
experiment. Worst agreement close to the axis is achieved with both flamelet models
and the Zimont model with constant laminar flame speed. With increasing radius after
the maximum temperature has been reached, the experiment is over predicted by all
the models, whereas the Zimont model with sl (Z) e predicts the lowest, and the Flamelet
(a) y/D = 15 (b) y/D = 30
(c) y/D = 45 (d) y/D = 60
Figure 6.18: Temperature distribution at different radial downstream positions
(Flamelet, dd) models predicts the highest values. All other models lie in between.
Figure 6.18(b) shows the results at y/D = 30. Close to the axis best agreement
is achieved with the Zimont model with sl (Z), e followed by the Lindstedt-Váos model,
Bradley model, Flamelet model where differential diffusion effects are accounted for in
the flamelet tables, the Zimont model using the effective laminar flame speed table, the
Zimont model with sl = constant and the Flamelet model with unity Lewis number,
which predicts the highest values. The difference between the last to models is negligi-
bly small. All models over predict the temperature and the maximum is again shifted
to a larger radius. For the Flamelet model (Flamelet, dd) the maximum temperature
is even slightly larger and shifted further to a larger radius. This behavior remains the
same when the temperature is decreasing, whereas the other models predict slightly
smaller values and show only small differences whereas again the Zimont model with
sl (Z)
e predicts the lowest and the Lindstedt-Váos model the highest temperature. The
other models lie in between.
The difference between the models becomes even smaller at y/D = 45 (figure 6.18(c)).
Only the Flamelet model which accounts for differential diffusion effects within the
flamelet tables predicts a higher temperature. The experimentally measured temper-
ature is lower than the simulated temperature. Having a closer look at the point e.g.
r/D = 2.2, the experiment results in a mixture fraction of 0.22, and the Zimont model
with the laminar flamelet table predicts a mixture fraction of 0.27 (see figure 6.12(c)).
Having an additional look at figure D.2(d) in appendix D.2, it can be seen that the
temperature strongly increases from Z = 0.22 to 0.27 of several hundreds of Kelvin.
The same behavior of the models with respect to the experiment as at y/D = 45
can be seen for y/D = 60. All models again over predict the temperature, whereas the
model which accounts for differential diffusion within the flamelet tables again results
in the highest values. Close to the axis the flamelet model with unity Lewis number
shows the lowest temperature, and the Zimont model with sl (Z) e shows the highest.
For the heptane flame, the temperature predicted close to the axis at y/D = 15, is
approximately the same as for the methane flame, but the maximum temperature is
much higher, whereas with increasing radius from the temperature is approximately the
same as for the simulated methane flame. The same behavior can be seen for y/D = 30,
although the difference of the maximum temperatures is smaller. At y/D = 45, the
heptane flame shows nearly the same temperature distribution at the methane flame
calculated with the flamelet model with differential diffusion, but shifts towards the
results of other models for values larger than r/D = 3. At y/D = 60 the temperature
close to the axis is higher than for the methane flame, whereas it reaches the same
temperature closer to the air region.
Summary
As could already be seen for the hydrogen jet flame, the agreement of the simulation
with the experimental results of the piloted methane/air diffusion flame is strongly de-
pendent on the selected turbulence model. The mixture fraction is a conserved scalar
and thus is only influenced by the flow field. But all mass fraction are dependent on
the correct prediction of the mixture fraction. This can be seen e.g. for oxygen, where
the mass fraction is predicted too low as the mixture fraction is predicted too high
at the positions y/D = 45 and 60. The overprediction of water above y/D = 30 is a
further effect of the mixture fraction (see figure 6.6). For Z > Zst , the simulated
value is smaller than in the experiment. In that case, more fuel has been consumed and
more products like water are produced. For Z < Zst , the simulated mixture fraction
is higher than the experiment. Thus more oxygen has been consumed which results
in a higher prediction of the products. The main difference between the combustion
models can again be seen in regions, where the variance of the mixture fraction is high.
The laminar flame speed was either kept constant in the whole flow field, or was only
dependent on the mean mixture fraction or also on the mixture fraction variance. As
for low fluctuations the pdf used to generate the effective laminar flame speed table
degenerates to a dirac delta peak, the difference between sl (Z) and the effective lam-
inar flame speed is negligible. The main influence can be seen in regions with a high
fluctuation.
Chapter 7
Low Swirl Burner
As third validation case a premixed flame generated by a low swirl burner has been
selected, examined experimentally by Gregor [66] and Petersson et al. [123], which is
similar to the design used by Cheng et al. [40][78]. The premixed flame is stabilized by
the swirling flow field and operates in the thin reaction zone regime (see figure 2.3). It
has already been investigated numerically by Nogenmyr et al. [112], who simulates the
flame with a LES based level-set G-equation approach as a premixed flame model.
Figure 7.1: Low swirl burner
A lean premixed methane/air mixture enters through four nozzles, equally dis-
tributed in circumferential direction. From there it moves upward into the burner
and passes two perforated plates, after which the flow is divided in two flow streams.
The inner stream passes a perforated plate. The surrounding stream passes the swirl
generator, which consists of eight curved vanes and an exit angle of 37◦ . The nozzle
exit has a diameter of 50 mm. Due to the design of the burner, no recirculation zone
is formed and the flame is broadened by the swirl. Its main characteristics is that a
2D turbulent flame exists in the core, and the outer region offers the opportunity to
investigate a stratified, lean premixed flame with local extinction due to the overly
lean mixture. Thus the local equivalence ratio and the mixture fraction vary spatially.
With this varying mixture fraction, also the laminar flame speed varies. The flame
is stabilized about 0.63 diameters above the burner, where the turbulence intensity is
high and the flow speed is low. Figure 7.1 shows the positions, where experimental
98 CHAPTER 7. LOW SWIRL BURNER
data of the temperature distribution are available.

In the next chapter an overview over the computational domain and boundary con-
ditions is given, followed by a discussion of the results. Correlations for the laminar
flame speed and flammability limits have already been discussed in chapter 6.4. Due to
the limited experimental database available, only the influence of the different options
to define the laminar flame speed within the burning velocity model are examined, as
this is the aim of this work.

Conditions
An air coflow of diameter 600 mm surrounds the burner assembly with a velocity of
approximately 0.5 m/s to avoid dust particles from the environment entering the mea-
surement domain. The swirling mixture of methane and air enters the domain with an
equivalence ratio φ of 0.62 through a nozzle with an inner diameter of 50 mm.
The details of the burner design are not taken into account in the simulations, as
the exact design data are not available. Petersson [123] describes the flame as stable
and symmetric. Although previous studies [139] showed a precessing vortex core for
high swirl flows, this behavior was not noticed for this low swirl burner configuration.
Thus in order to reduce computational effort, the assumption and usage of a ’quasi
2D’ case for the combustion CFD simulation is allowed. To be able to solve this ’quasi
2D’ flame, a plane with the dimension of 0-300 mm in radial and 0-600 mm in axial
direction has been rotated by three degrees to obtain a 3D case with one element in
the third direction. The rotation axis has been replaced by a tube of 0.02 mm radius.
The computational domain with 119,200 nodes and 59,052 elements has been refined
in the vicinity of the nozzle exit and the experimental flame bowl.
For the axis wall and the opposite outer wall, an adiabatic free-slip wall has been
placed. On the rotated surface periodic boundary conditions are used.
As inlet condition, the mean velocity and velocity fluctuations measured 2 mm
downstream of the exit of the nozzle by Petersson et al. [123], shown in figure 7.2 are
provided. The mean profiles are quite symmetric, there is no swirl at the center, and
the rms values reach a minimum at the centerline. The co-flowing air has a velocity
of about 0.5 m/s. The fuel/air mixture as well as the surrounding air are injected at
ambient temperature and pressure.
The turbulent kinetic energy k and dissipation rate ε are calculated according
to equation 5.2 and 5.3, respectively. As turbulence models, the SST and the BSL
Reynolds Stress model are compared. As there exists only free slip walls, the SST
model reduces to the k − ε turbulence model, where the transport equation for the
dissipation rate is transformed to the ω based transport equation (see chapter 3.3).
The combustion model used is the laminar flamelet model together with an additional
transport equation for the reaction progress variable, using the Zimont model to close
the source term. As discretisation scheme again the High Resolution scheme is selected
as for the Sandia D flame and the hydrogen jet flame. The generated flamelet tables
assume unity Lewis number.
(a) Normalized radial inlet velocity (b) Turbulent kinetic energy
Figure 7.2: Profiles of mean velocity and rms values

This chapter shows the results obtained with the improved combustion model. The
effects of using a constant laminar flame speed of 0.42 m/s (dark blue solid line in
the following figures) is compared to the laminar flame speed evaluated with the mean
mixture fraction (orange solid line) and the effective laminar flame speed table with a
dependence on the mean mixture fraction and its variance. As the injected mixture
consists again of methane and air, the same correlations and flammability limits as for
the Sandia D flame (see chapter 6.4) are used to obtain the mixture fraction dependent
laminar flame speed and the laminar flame speed table. In the literature (Gregor [66]),
only the temperature distribution at different downstream locations marked in fig-
ure 7.1 is available. Thus in the following only the combustion models are compared
to each other for the distribution of mixture fraction and of mass fractions of methane,
oxygen water and carbon dioxide. The figures show the comparison at axial positions
of y = 15, 30, 40 and 50 mm.
The temperature distributions resulting from different laminar flame speed descriptions
are compared to the experimental results in figure 7.3. Compared to the hydrogen jet
flame (chapter 5) and the Sandia D flame (chapter 6), the difference in using a constant
laminar flame speed or a laminar flame speed which also depends on the mean mix-
ture fraction is even more obvious. The choice of constant laminar flame speed gives
completely unrealistic results. The low swirl burner produces a lifted flame, which
cannot be predicted with a constant laminar flame speed, which can be seen especially
at y = 15 mm in figure 7.4(a). While the other models and the experiment still show
ambient temperature, the temperature predicted with the model using constant lam-
inar flame speed strongly increases. Also at all downstream positions the behavior of
this model is unphysical.
(a) y = 15 mm (b) y = 30 mm
(c) y = 40 mm (d) y = 50 mm
At y = 30 mm (figure 7.3(b)) the models using the SST turbulence model based
on sl (Z)
e and the effective laminar flame speed table show reasonable agreement with
the experiment, although the experiment does not show a temperature maximum at
r/R = 0. It predicts at first a lower temperature which increases with increasing radius
up to approximately r/R = 0.5 where it reaches its maximum temperature and then de-
creases again to ambient temperature. According to Gregor [66], close to the axis, the
temperature tends to be under predicted due to the estimated, mean Rayleigh scatter
cross-section, whereas it is rather over predicted further outside. Having an additional
look at the experimentally determined temperature standard deviation in figure 7.4,
it can be seen in figure 7.4(b) that it is about 400 K close to the axis, increases to
nearly 600 K and drops to negligible values with increasing radial distance. Thus it
can be said that the simulated results are in fairly good agreement with the experiment.
Comparing the simulation results, the combustion model using the effective laminar
flame speed table predicts slightly higher temperatures close to the axis than the mean
mixture fraction dependent laminar flame speed sl (Z). e This difference decreases with
increasing radius. The model using the BSL turbulence model and sl (Z) e is lifted higher
than the other flames, thus there is still no temperature increase at y = 30 mm position.
(a) y = 15 mm (b) y = 30 mm
(c) y = 40 mm (d) y = 50 mm
Figure 7.4: Temperature standard deviation at different radial downstream positions
The same behavior of the SST models can also be seen at y = 40 mm. The com-
bustion models using sl (Z)
e and a laminar flame speed table predict the maximum
temperature close to the axis, the first model again predicts a slightly lower temper-
ature. The experiment has its maximum temperature of 1400 K again at r/R = 0.5.
In that region, the standard deviation is about 450 K (see figure 7.4(c)). Close to
the axis the experimental temperature is 950 K, and the standard deviation is 600 K.
So it can be said, while the experimental maximum temperature are at different po-
sitions, the simulation agrees reasonably with the experiment. The BSL model also
shows an increase in temperature. Although it is much too low compared to the exper-
iment, it predicts a lower temperature close to the axis and increases to a maximum
at r/R = 0.45.
At y = 50 mm (figure 7.3(d)), the experiment does not show such a strong lowered
temperature distribution close to the axis. But it also increases from approximately
1420 K at the axis to 1540 K at r/R = 6, whereas the simulations with the SST tur-
bulence model show their maximum temperature again at the axis where again the
simulations with an effective laminar flame speed table predict higher temperatures
than using sl (Z).
e The maximum temperature obtained using a constant laminar flame
speed is much too high, and the shape is again unphysical. The shape of the tem-
perature distribution using the BSL model for r/R < 0.8 corresponds well with the
experiment, although the temperature is still under predicted, which is due to the fact
that the flame is lifted more in this simulation and thus reaches these temperature val-
ues at further downstream position. The experimentally obtained standard deviation
shows again high values, which range between 400 K close to the axis, decrease and
increase again to a maximum value of 550 K in the shear layer.
The experimental data are obtained from Gregor [66]. The temperature distribu-
tion presented by Petersson et al. [123] at a downstream position of 39.9 mm and
35.4 mm show a slightly different behavior. There the maximum temperature is also at
the axis and the difference of the temperature at the axis to the maximum temperature
is not so large, more similar to the results obtained in the simulations with the SST
turbulence model. Although Petersson et al. [123] and Gregor [66] examine the same
low swirl burner at Re = 20000 and φ = 0.62, it is not clear if the boundary conditions
provided for the simulation are really the same, as there is no comparison available.
Due to the complexity of the BSL Reynolds Stress turbulence model, where the tur-
bulence is no longer isotropically, seven additional transport equations for the Reynolds
stresses and the turbulent frequency are solved. Thus a very low timestep of the order
of 1e-6 s is used compared to the SST model, where a timestep of 1e-2 s is used. Thus
it takes a very long time to obtain a converged solution. As the main aim of this work
is the combustion modeling, the BSL Reynolds stress model has only been used for the
simulation with sl (Z),
e as there is also no reliable experimental data-set available as
for the hydrogen and methane jet flames examined in chapters 5 and 6. Although Pe-
tersson [123] describes the flame as stable and symmetric, it is not really clear if there
isn’t a small PVC which induces additional turbulence which has to be accounted for
in a 3D unsteady simulation.
Mixture Fraction
Figure 7.5 shows the mixture fraction profiles of the low swirl burner. As at y = 15 mm
only the flame with constant laminar flame speed is burning, it predicts a higher mix-
ture fraction for r/R > 0.6 than the others, which show the same mixture fraction
distribution as for the still cold mixture. All models using the SST turbulence model
show the same values, the BSL turbulence model predicts a higher mixture fraction for
r/R > 0.7.
The difference in the mixture fraction distribution increases for the two combustion
models sl (Z)
e and an effective laminar flame speed table and the SST turbulence model
with increasing axial distance (figures 7.5(b) to 7.5(d)). In agreement with the tem-
perature distributions, the model with the effective laminar flame speed table predicts
a slightly higher mixture fraction. This difference increases with increasing radial dis-
tance. The BSL model predicts higher values for the mixture fraction with increasing
radius and increasing downstream position.
(a) y = 15 mm (b) y = 30 mm
(c) y = 40 mm (d) y = 50 mm
Figure 7.6 shows the mixture fraction variance of the low swirl burner. A maximum
of only 1e-4 is reached close to the injector exit. The mixture fraction in the whole do-
main reaches only very small values. Therefore the probability density function nearly
reaches a dirac delta peak everywhere and it follows that the looked up values of the
effective laminar flame speed table are close to sl (Z). In the following, only a small
difference can be seen between sl T able and sl (Z).
Mass Fraction of Methane

The mass fraction distribution of methane at different downstream positions is given
in figure 7.7. At y = 15 mm (figure 7.7(a)) there is no difference between the com-
bustion models using sl (Z)
e and the effective laminar flame speed table using the SST
turbulence model as combustion did not yet take place. The value is the highest in the
vicinity of the axis. Due to the swirl it mixes with the surrounding air and decreases
in the range around the nozzle diameter. With the BSL turbulence model, the mixing
Figure 7.6: Mixture fraction variance
process is stronger and a higher value of methane is predicted for r/R > 0.8. As the
flame is not lifted when using the model using constant laminar flame speed, methane
is already consumed where it mixes with the air. Thus this model predicts a lower
CH4 mass fraction than the other models with increasing radial distance.
As the flame is not yet burning with the BSL model and sl (Z) e at y = 30 mm (see
figure 7.7(b)), the shape of the CH4 mass fraction distribution is nearly the same as
at y = 15 mm, except that it is more broadened. Using constant laminar flame speed,
the flame shape is completely different, thus it predicts still the inlet condition mass
fraction of methane close to the axis, which decreases rapidly to 0 at r/R = 1 where
it is already completely consumed. As the temperature is the highest for the both
SST models (sl (Z)e and effective laminar flame speed table), which is a sign that the
mixture is already burning at this position, the mass fraction of methane is lower in
the vicinity of the axis, and increases with radial distance until r/R = 0.7, where it
decreases again. As with the effective laminar flame speed table the temperature is
higher than for sl (Z),
e the mass fraction of CH4 is lower in the range between the axis
and r/R ≈ 1, which can also be seen at the further considered downstream positions.

Figure 7.8 shows the mass fraction distribution of oxygen. At y = 15 mm (figure 7.8(a)),
the radial mass fraction distribution is the same for all models as no oxygen is con-
sumed yet, except the combustion model using constant laminar flame speed, where
oxygen is already consumed in the shear layer region.
At y = 30 mm (figure 7.8(b)) the constant laminar flame speed model shows again
the same behavior, whereas the minimum ’peak’ is broadened, as the flame is also
(a) y = 15 mm (b) y = 30 mm
(c) y = 40 mm (d) y = 50 mm
Figure 7.7: Mass fraction of methane at different radial downstream positions
broadened with increasing axial distance. As the BSL model is not yet burning, the
oxygen distribution is the one of a cold mixture, so the shape is nearly the same as
at y = 15 mm. For the SST models with sl (Z) e and an effective laminar flame speed
table, oxygen is consumed close to the axis, so they predict a lower value there until
r/R < 0.6. More oxygen is consumed by the model with an effective laminar flame
speed table.
This can also be seen in figure 7.8(c), where these two models again predict the
lowest oxygen mass fraction close to the axis up to r/R = 1. The mass fraction is
also lowered with the BSL model, although the value is still much higher. At about
r/R = 0.4 it shows a minimum and increases again to the value of the surrounding air.
In the vicinity of the axis, the model with sl = const. shows the highest value and
decreases rapidly where is has a broad minimum in the shear layer until it increases
again, which is also the case at y = 50 mm.
This can be seen in figure 7.8(d). There the oxygen distribution compared to the
position of y = 40 mm broadens and lowers for all models. Neglecting the model with
(a) y = 15 mm (b) y = 30 mm
(c) y = 40 mm (d) y = 50 mm
Figure 7.8: Mass fraction of oxygen at different radial downstream positions
constant laminar flame speed, the BSL model even predicts lower values than the SST
models in the region of r/R = 0.8 to 1.5.

Having a look at the mass fraction distribution of water in figure 7.9, it can be seen
again, that only the model with constant laminar flame speed is burning at y = 15 mm
(figure 7.9(a)), and shows an increased value of the combustion product. As all the
other models predict a lifted flame as obtained in the experiment, no water is still
produced.
As this is also the case for the BSL model at y = 30 mm (figure 7.9(b)), it shows
no increased value of water, compared to the other models. The highest mass frac-
tion is obtained with a constant laminar flame speed. The SST models with sl (Z), e
which predicts a slightly lower mass fraction than the one with a laminar flame speed
table predict the highest combustion product close to the axis and decrease to 0 until
r/R = 0.8.
(a) y = 15 mm (b) y = 30 mm
(c) y = 40 mm (d) y = 50 mm
Figure 7.9: Mass fraction of water at different radial downstream positions
At y = 40 mm (see figure 7.9(c)) even the model with constant laminar flame speed
predicts an increased value at the axis. So does the BSL model with sl (Z),
e which pre-
dicts its maximum at r/R = 0.45. As in that case the flame temperature is still much
smaller than for the comparable SST model, it predicts a much smaller mass fraction
of water. The SST model using a laminar flame speed table produces a slightly higher
mass fraction than the one with sl (Z).
e For both, the maximum is reached at the axis
and drops down to 0 at r/R = 1.1.
At y =50 mm (figure 7.9(d)) the predicted water mass fraction is even higher, except
for the case with constant laminar flame speed, where the maximum is only broadened.
The BSL model predicts lower values than the comparable SST model with sl (Z) e for
r/R < 0.8. For r/R > 0.8 it predicts slightly higher values. The SST model with an
effective laminar flame speed table again predicts slightly higher values than the SST
model with sl (Z).
e Both have their maximum at the axis and decrease to 0 at r/R = 1.5.
Mass Fraction of Carbon Dioxide
(a) y = 15 mm (b) y = 30 mm
(c) y = 40 mm (d) y = 50 mm
Exactly the same behavior of the models can be seen for the combustion prod-
uct carbon dioxide given at different radial downstream positions in figure 7.10. At
y = 15 mm (figure 7.10(a)) of course the only model which predicts an increased value
due to the fact that the flame is already burning is the constant laminar flame speed
model. All the other do not result in an increased value as expected.
At y = 15 mm (figure 7.10(b)), which is also expected, only the flame simulated
with the BSL model does not burn, and thus this model is also not able to predict an
increased mass fraction. Similar to the results for water, the SST model with sl (Z)
e
predicts a slightly lower increased value of CO2 than the model with a laminar flame
speed table. Their maximum CO2 concentration is reached at the axis and reduces to
0 at r/R = 0.7.
The maximum CO2 mass fraction predicted with these two models is approximately
7 times higher at y = 40 mm than at y = 30 mm. There, also an increased mass frac-
tion is obtained with the BSL model, but with a mass fraction of 0.009 it is still
much lower than for the SST model where a mass fraction of 0.071 is obtained. As
discussed previously, the constant laminar flame speed model results in an unrealistic
behavior with a minimum at the axis and a maximum plateau between 0.8 < r/R < 1.2.
As could be seen in the previous discussions, this maximum plateau broadens with
increasing axial distance. Thus it is even broader at y = 50 mm, as can be seen in
figure 7.10(d). The BSL model reaches a value of 0.068 at the axis where the compara-
ble SST model with sl (Z)
e predicts a value of 0.091. The SST model with an effective
laminar flame speed results in a slightly higher mass fraction. The BSL model predicts
again an increase to a maximum at r/R = 0.43. All three models do not predict an
increased mass fraction for CO2 for r/R > 1.7.
Summary
Summarizing the results of the lean methane/air low swirl burner, not only the choice of
the turbulence model has a strong effect on the results, but also the combustion model.
It could be seen that using a constant laminar flame speed in that case ignited the
mixture already at the injector exit, and was not able to predict a lifted flame. Using
sl (Z) or an effective laminar flame speed table, the laminar flame speed is almost
0 at this position compared to the assumption of a constant laminar flame speed
everywhere in the flow field. As the mixture fraction variance (see figure 7.6) is below
1e-4 everywhere in the flow field, the difference between sl (Z) and an effective laminar
flame speed table is only small.
Chapter 8
Conclusion and Outlook
With the aim of the automobile industry to fulfill the EU exhaust gas regulations
and still remain competitive, it is necessary to exactly understand what is happening
within the combustion chamber of an internal combustion engine. Experiments are
very expensive and provide limited information, as it is hardly possible to measure all
necessary quantities to get a deeper understanding of the combustion process and thus
to be able to further improve it. Thus combustion CFD becomes a more and more
important tool to be able to further improve the processes in internal combustion en-
gines. To remain competitive, time is an important factor for the development process,
which still often disqualifies the LES approach. Thus the focus of this work lied on the
combustion model improvement for RANS simulations.
8.1 Conclusion
Most real combustion processes do not occur under perfect conditions like realized
in perfect non-premixed or premixed laboratory flames. In direct injection, internal
combustion engines the fuel is injected into the combustion chamber during the com-
pression stroke, where it starts mixing with the air. Thus it is able to partially premix
with the surrounding air until it is ignited near the top dead center. A further option
is the use of multiple injections where partly mixed regions and burned regions occur
in the combustion chamber and non-premixed fuel is injected. So pure non-premixed
or premixed combustion models are not applicable to this situation.
As fuel is still injected non-premixed into the combustion chamber, a model which
has its origin from diffusion flames has been used as basis, namely the flamelet model
where transport equations for the mean mixture fraction and the mixture fraction vari-
ance are solved. The mixture fraction is equal to 1 in the fuel stream, and 0 in the
oxidizer stream. To be applicable to both the partially premixed and non-premixed
combustion regimes, an additional transport equation for the reaction progress variable
is solved, which is defined as 0 for the unburned mixture and 1 for the burned mixture.
To be able to close the source term of the reaction progress transport equation, different
approaches are compared, the flame speed closure model developed by Zimont [164],
a further turbulent flame speed correlation developed by Bradley et al. [27] and the
Lindstedt and Váos [94] model.
In internal combustion engines, pressure and temperature change locally and tem-
porally and thus the laminar flame speed as well as the flammability limits change as
well. As the correlations for the laminar flame speed were derived in the context of
premixed flames, their region of applicability does not span the whole mixture fraction
range of 0 ≤ Z ≤ 1 occurring in non-premixed and partially premixed flames. Outside
their validity domain, the correlations show extremely unphysical behavior. So the
laminar flame speed is extrapolated linearly to zero at the temperature and pressure
8.2. OUTLOOK 111
dependent flammability limits. For the flammability limits, correlations are derived for
the pressure and temperature dependence of methane, heptane and hydrogen flames.
Furthermore to take the turbulence effects into account, a pdf integration has been
performed to obtain an effective laminar flame speed table. Zimmermann et al. [161]
compared different correlations for the laminar flame speed for a hydrogen diffusion
flame.
Within this work, three test cases are examined with the commercial CFD code AN-
SYS CFX. The first is the hydrogen jet flame examined experimentally by Barlow and
Carter [10][8][9] and Flury [62], as second test case the Sandia D flame was selected, a
methane/air piloted jet flame, where experiments have been performed by Barlow and
Frank [11] and Schneider [138]. The Sandia D flame was also examined hypothetically
using a heptane/air mixture. The third case is a low Swirl burner where a lean mixture
of methane and air is injected, examined by Gregor [66] and Petersson et al. [123]. In
all these cases two models show promising results: The ones using the mean mixture
fraction dependent and to the flammability limits extended laminar flame speed, and
the effective laminar flame speed table. It could be seen that the Eddy Dissipation
Model or the assumption of constant laminar flame speed is in no case sufficient to
predict partially premixed flames.
8.2 Outlook
As especially for the low swirl burner the differences between the model results and the
experiments are clearly to see, a more detailed experimental database is necessary. The
choice of an appropriate turbulence model is difficult as not enough data are available.
So the comparison of the combustion models with the experiment is difficult as it is
not clear which turbulence model predicts the correct cold flow field. In addition, the
behavior of the species mass fraction and mixture fraction could not be compared as
no experimental data are available.
According to Petersson et al. [123], who examined the low swirl burner, countergra-
dient diffusion associated with thermal expansion and the acceleration of fluid passing
the flame front dominates in this flow. Within this work, countergradient diffusion was
not taken into account. In a first step it would be interesting to see, if this effect also
dominates in internal direct injection combustion engines, and if this is the case how
strong is the influence of this effect?
As could also be seen in chapter 5, where the hydrogen jet flame was examined
and in chapter 6 where the Sandia D flame was examined, accounting for differential
diffusion in the flamelet tables may have a strong effect on the results, but within the
CFD simulation only unity Lewis number is assumed. So this is a further interesting
subject to examine the effect of differential diffusion within the simulations.
A further step would also be to find an experimental configuration with a detailed
set of information about velocity, turbulence, mass fractions of several species and
temperature, where the pressure and temperature dependence plays an important role.
Within direct injection internal combustion engines these two values strongly change,
as could be seen in chapters 5.2 and 6.2. They also have a strong influence on the
minor species which are important for pollutant prediction.
112 CHAPTER 8. CONCLUSION AND OUTLOOK
As flamelet tables for non-premixed cases do not take effects from premixed flames
into account and vice versa, a further interesting subject to examine would be the
combination of both. For example the combination of a counterflow diffusion flame
as used within this work combined with a flamelet generated manifold [115] could be
interesting to cover the whole range of partially premixed flames.
A good choice of the turbulence model is also an important factor to fit the exper-
imental results. The difference in computational effort and time is steadily decreasing
between URANS, LES or SAS simulations, thus an extension of the developed model
could also be an interesting further step. As the simulation of a real engine is time
consuming, and only few experimental data are available for combustion model de-
velopment, a suitable experimental setup is necessary to cover the most important
features occurring in internal combustion engines. The mixture fraction field should
be well characterized, and the turbulence level should be high. Furthermore the flame
should also be able to propagate, and should not be purely diffusive.
Appendix A
The Presumed β-pdf Approach
Already in 1895, Reynolds [133] postulated the existence of statistical mean values.
He proposed to decompose the variable ψ, which can be the component of the velocity
vector or any other scalar quantity, into an averaged ψ and a fluctuating value ψ 00
ψ = ψ + ψ0 (A.1)
The largest fluctuations and thus the largest variance occur at intermittency. So the
maximum variance depends on the mean value as follows:

max ψ 02 = max (ψ − ψ)(ψ − ψ) = ψ(1 − ψ) (A.2)
The probability density function (pdf) P (ψ) is a measure for the probability that any
quantity ψ takes values between ψ and ψ + dψ. It is positive and continuous, and
fulfills the standardization condition so that
Z
P (ψ)dψ = 1 (A.3)
The Reynolds averaging procedure has several drawbacks [89]:
• Extra term in continuity equation which has to be modeled

• This term contains a mean mass interchange across the mean streamline
• Concentration measurements are mostly mass-weighted instead of time-averaged
• The resulting Favre averaged equations have a simpler form
Thus it is common practice to use the Favre averaging procedure. The mass weighted
quantity ψ̃ can be defined as
ρψ
ψe ≡ (A.4)
ρ
and the mean value can be derived from a Favre-pdf P̃ as:

Z 1
ψ(x
e , t) = ψ(Z)P̃ (Z; x, t)dZ (A.5)
0
114 APPENDIX A. THE PRESUMED β-PDF APPROACH
In order to take the turbulence effects into account, the reactive scalars can be related
to the mean mixture fraction and its variance using a probability density function.
Several methods have been proposed to presume the shape of a probability density
function for non-premixed as well as for premixed combustion in advance. Several pdf
assumptions are summarized in [89]. As the results of the calculation of turbulent
flames seem to be insensitive to the exact shape of the pdf [79], the β-pdf approach is
commonly used as it has the advantage that it contains only two parameters a and b.
Despite of this simplicity, it is able to predict different forms of the pdf’s [134] and can
be written as
Z a−1 (1 − Z)b−1
P̃ (Z; x , t) = R 1 (A.6)
0
Z a−1 (1 − Z)b−1 dZ
where the two non-negative parameters a and b, which are dependent of the mean
mixture fraction Ze and its variance Z
g 002 can be expressed as
a = Zg,
e b = (1 − Z)g,
e (A.7)
with
e − Z)
Z(1 e
g= −1 ≥0 (A.8)
Z
g 002
As could be seen in equation A.2, the largest mixture fraction variance that can occur
depends on the mean mixture fraction as Z g002 = Z(1
e − Z).
e So g is always greater than
or equal to zero. In mathematics, the denominator of equation A.6 is called in general
beta-function. Using the relationship between the beta and gamma functions [5], the
β-pdf can be rewritten as
Γ(a + b) a−1
P̃ (Z; x , t) = Z (1 − Z)b−1 (A.9)
Γ(a)Γ(b)
The beta and gamma functions have been implemented as described in [132]. Despite
the advantages, the numerical integration of the β-pdf encounters singularity and over-
flow problems. Only few publications address these issues. Chen et al. [39] and Liu
et al. [96] describe how they solved these problems numerically. The influence of the
parameters a and b on the pdf shape can be seen on figure A.1(a).
Depending on the values of a, b and g, the β-pdf can be subdivided in different shapes:
a>1, b>1
If the mixture fraction variance approaches small values (see figure A.1(a), yellow area),
g increases and with it a and b. In that case, no singularities occur and the pdf can
have a peak anywhere between 0 < Z < 1. Its maximum value occurs at
1
Zmax = (A.10)
1 + (b − 1)/(a − 1)
115
(a) Variation of the parameters a and b (b) Representative shapes of the β-pdf
Figure A.1: Influence of the parameters a and b
When g is very large, which occurs at very small variances (see figure A.1(a), thin red
area), and thus a or b is very large, overflow may occur. The form of the pdf is close
to that of a delta function. The peak occurs at Z = Z. e So if a = b the peak is at
Ze = 0.5. If Ze > 0.5 then it follows that a > b and the peak moves towards the fuel
side. If Ze < 0.5 then it follows that a < b and the peak moves towards the oxidiser
side. To overcome the overflow problem, Chen et al. [39] proposed if a or b exceeds a
limit of 500, then this component a0 or b0 is set to this number and the same ratio of
a0 /b0 is kept as for the original values as shown in the following equation
b
b0 = a0 , a0 = 500 (A.11)
a
a
a0 = b0 , b0 = 500 (A.12)
b
This equation has the disadvantage that overflow may already occur for smaller values
for a and b than 500. In addition it might alter the shape of the pdf, as a0 or b0 can be
reduced to a value smaller than one.
Liu et al. [96] proposed the following equations to overcome the overflow problem:
a0 − 1 − Zmax (a0 − 2)
b0 = , a0 = 500 (A.13)
Zmax
b0 − 1 − Zmax (b0 − 2)
a0 = , b0 = 500 (A.14)
Zmax
if a or b is very large, respectively.

116 APPENDIX A. THE PRESUMED β-PDF APPROACH
Depending on the implementation of the gamma function, overflow occurs when g

exceeds a certain value. Within this work g has to be smaller than 171.6. If g exceeds
this value it is set to 171.6, and a and b are calculated as in equation A.7. As this
occurs only at such small variances, the values of a and b cannot be reduced to a
smaller value of one, and thus the pdf cannot change its shape. Additionally with this
method the ratio is kept constant, and the pdf shape is qualitatively preserved.
a<1, b>1
That case is marked bright blue in figure A.1(a). It occurs at moderate mixture fraction
variances and for mean mixture fractions smaller than 0.5. As can be seen in figure
A.1(b), the pdf develops a singularity at the oxidizer side (Z = 0). It decays rapidly
towards the fuel side.
a>1, b<1
The green area in figure A.1(a) represents the case a > 1 and b < 1. The corresponding
qualitative pdf shape is plotted in figure A.1(b). This time the singularity appears on
the fuel side and decays rapidly to the oxidizer side. Such pdf shapes occur at moderate
variance but this time for mean mixture fractions larger than 0.5.
a<1, b<1
The pdf in this region has two singularities, one at the oxidizer side at Z = 0, and one
at the fuel side at Z = 1 (figure A.1(b)). There the pdf approaches infinity, and the
mixture fraction variance is large. This region is colored dark blue in figure A.1(a).
Liu et al. [96] calculated the mean density ρ with the β-pdf approach
R1
0
ρ(Z)Z a−1 (1 − Z)b−1 dZ
ρ= R1 (A.15)
0
Z a−1 (1 − Z)b−1 dZ
To overcome the singularity problems for a < 1 and/or b < 1 they introduced a poly-
nomial function of the mixture fraction given as
ρref
ρ(Z) = Pj=0 (A.16)
J dj Z j
In order to perform the numerical integration, they considered the numerator and de-
nominator separately and introduced the following approximations:
• Oxidizer side: Z → 0 ⇒ (1 − Z)b−1 ≈ 1
• Fuel side: Z → 1 ⇒ Z a−1 ≈ 1

117
Thus for the numerator and denominator follows
1 1−ε
εa εb
Z Z
a−1 b−1
ρ(Z)Z (1 − Z) dZ ≈ ρox + ρ(Z)Z a−1 (1 − Z)b−1 dZ + ρf uel (A.17)
0 a ε b
1 1−ε
εa εb
Z Z
a−1 b−1
Z (1 − Z) dZ ≈ + Z a−1 (1 − Z)b−1 dZ + (A.18)
0 a ε b
where ε is a small parameter.

As it is difficult to describe other variables like the species mass fractions or the whole
range of the laminar flame speed with polynomials, the integration cannot be per-
formed analytically and has to be approximated numerically. Due to this, numerical
uncertainties occur and the species concentrations do not sum up to unity any more
(see equation A.3). So the pdf should be integrated and normalized before the inte-
gration to obtain the mean value. Within this work, the same approximations used by
Liu et al. [96] are used to overcome the singularity problem.
1 ε
Z a−1 (1 − Z)b−1 Z a−1 (1 − Z)b−1
Z Z
R1 = R1
0 0
Z a−1 (1 − Z)b−1 dZ 0 0
Z a−1 (1 − Z)b−1 dZ
1−ε
Z a−1 (1 − Z)b−1
Z
+ R1
ε 0
Z a−1 (1 − Z)b−1 dZ
1
Z a−1 (1 − Z)b−1 (A.19)
Z
+ R1
1−ε 0
Z a−1 (1 − Z)b−1 dZ
1−ε
Z a−1 (1 − Z)b−1
Z
a
=ε + R1 + εb
ε 0
Z a−1 (1 − Z)b−1 dZ
Appendix B
Flammability Limits
B.1 Hydrogen
Dimensions of tube [cm] Firing end Limits [%] Content of
Diameter Length Lower Higher aqueous vapor

7.5 150 closed 4.15 75.0 half-saturated
5.3 150 open 4.19 74.6 dried
5.3 150 open 4.12 74.3 dried
5.3 150 open 4.17 74.8 dried
5.0 180 open 4.00 72.0 dried
4.8 150 open 4.00 73.8 dried
4.5 80 closed 3.90 - -
2.5 150 open 4.20 - dried
2.5 96 closed 4.10 72.8 -
2.2 45 closed 3.90 73.0 saturated
1.6 96 closed 4.22 71.2 -
0.8 96 closed 5.10 67.9 -

21.0 31 open 9.30 - saturated
7.0 150 closed - 74.5 -
6.0 120 open 9.45 - partly dried
6.0 120 closed 9.30 - partly dried
6.0 120 - - 68.0 partly dried
5.3 150 open 9.00 - dried
5.0 65 open 8.90 71.2 -
4.0 50 closed 8.80 - saturated
2.2 - closed 6.80 69.3 -
2.2 45 closed 9.10 73.0 -
B.1. HYDROGEN 119

1.6 30 closed 7.70 72.6 dried
1.4 20 closed 9.80 63.0 dried
Horizontal Propagation of Flame

7.5 150 closed 6.50 - half-saturated
2.5 - open - 71.4 -
0.9 150 open 6.70 65.7 saturated
Spherical Vessel or Bomb

3
Capacity [cm ]
- closed 9.2 - saturated
- closed 8.5 67.5 saturated
1000 closed 8.7 75.5 saturated
810 closed 5.0 73.5 -
Table B.1: Flammability limits of hydrogen [47]

120 APPENDIX B. FLAMMABILITY LIMITS
B.2 Methane
2[!h]


10.2 96 closed 5.00 15.00 dry
6.0 200 closed 5.40 14.8 small
5.3 150 open 5.26 14.3 dry
5.0 50 closed - 15.11 -
5.0 150 open 5.40 14.25 half-saturated
5.0 180 open 5.24 14.02 dry
5.0 180 open 5.33 13.80 saturated
4.7 100 open 5.3 14.3 small
4.0 100 closed 5.5 14.1 -
2.7 - open 5.28 - dry
2.25 125 open 5.48 - nearly dry

6.1 120 - 6.1 13.0 partly dry
6.0 200 closed 6.0 13.4 small
5.0 50 closed 5.80 13.38 -
5.0 125 open 5.85 - dry
4.0 100 closed 6.1 13.3 -
2.7 - open 5.84 - dry
2.2 - closed 5.6 13.6 -
1.9 40 6.15 12.0 saturated
0.815 - open 6.25 - dry
0.515 - open 7.03 - dry
B.2. METHANE 121

Horizontal Propagation of Flame

6.0 200 closed 5.4 14.3 small
5.0 50 closed 5.39 14.28 -
4.0 100 closed 5.6 13.9 -
2.7 - open 5.64 - dry
2.0 40 closed 5.59 13.31 -
0.45 300 open limits coincide: 9.95 saturated
Spherical Vessel or Bomb

3
Capacity [cm ] Ignition
2500 central 5.77 - saturated
2000 central 5.6 14.8 dry
100 above 5.5 14.0 -
35 side 6.0 12.6 dry
35 side 5.9 13.1 saturated
Table B.2: Flammability limits of methane [47]

Appendix C
Combustion Chemistry
For the usage of Chem1d [172], chemistry tables have to be provided similar to the ones
used by Chemkin [82]. In these tables, the chemical reactions are listed together with
the pre-exponential factor A, the temperature exponent n and the activation energy
Ea . The specific reaction rate constant k can be calculated with the Arrhenius law
(Arrhenius 1889):
Ea
k = AT n exp(− ) (C.1)
Ru T
where T is the temperature and Ru the universal gas constant. If the reactions are
uni-, bi- or trimolecular, the factor AT n has different physical meanings [155]. For
unimolecular reaction, the reciprocal value of A represents a mean lifetime of a reac-
tive molecule. For bi- or trimolecular reactions it represents the collision frequency.
The exponential term is called the Boltzmann factor, which specifies the fraction of
collisions with energy levels greater than the activation energy.
C.1 Methane Mechanism

5 elements: O, H, C, N, Ar
53 species: H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S), C, CH4,
CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5,
C2H6, HCCO, CH2CO, HCCOH, N, NH, NH2, NH3, NNH, NO, NO2, N2O, HNO, CN,
HCN, H2CN, HCNN, HCNO, HOCN, HNCO, NCO, N2, AR, C3H7, C3H8, CH2CHO,
CH3CHO
Reaction A[mol, cm3 , s] n Ea [cal/mol]
H + O2 ↔ O + OH 1.915E14 0.00 1.644E04

2O + M ↔ O2 + M 1.200E + 17 −1.000 0.00
O + H + M ↔ OH + M 5.000E + 17 −1.000 0.00
O + H2 ↔ H + OH 3.870E + 04 2.700 6260.00
O + HO2 ↔ OH + O2 2.000E + 13 0.000 0.00
O + H2 O2 ↔ OH + HO2 9.630E + 06 2.000 4000.00
O + CH ↔ H + CO 5.700E + 13 0.000 0.00
O + CH2 ↔ H + HCO 8.000E + 13 0.000 0.00
O + CH2 (S) ↔ H2 + CO 1.500E + 13 0.000 0.00
O + CH2 (S) ↔ H + HCO 1.500E + 13 0.000 0.00
O + CH3 ↔ H + CH2 O 5.060E + 13 0.000 0.00
O + CH4 ↔ OH + CH3 1.020E + 09 1.500 8600.00
O + CO(+M ) ↔ CO2 (+M ) 6.020E + 14 0.000 3000.00
O + CO ↔ CO2 1.800E + 10 0.000 2385.00
continued...
C.1. METHANE MECHANISM 123
O + HCO ↔ OH + CO 3.000E + 13 0.000 0.00

O + HCO ↔ H + CO2 3.000E + 13 0.000 0.00
O + CH2 O ↔ OH + HCO 3.900E + 13 0.000 3540.00
O + CH2 OH ↔ OH + CH2 O 1.000E + 13 0.000 0.00
O + CH3 O ↔ OH + CH2 O 1.000E + 13 0.000 0.00
O + CH3 OH ↔ OH + CH2 OH 3.880E + 05 2.500 3100.00
O + CH3 OH ↔ OH + CH3 O 1.300E + 05 2.500 5000.00
O + C2 H ↔ CH + CO 5.000E + 13 0.000 0.00
O + C2 H2 ↔ H + HCCO 1.350E + 07 2.000 1900.00
O + C2 H2 ↔ OH + C2 H 4.600E + 19 −1.410 28950.00
O + C2 H2 ↔ CO + CH2 6.940E + 06 2.000 1900.00
O + C2 H3 ↔ H + CH2 CO 3.000E + 13 0.000 0.00
O + C2 H4 ↔ CH3 + HCO 1.250E + 07 1.830 220.00
O + C2 H5 ↔ CH3 + CH2 O 2.240E + 13 0.000 0.00
O + C2 H6 ↔ OH + C2 H5 8.980E + 07 1.920 5690.00
O + HCCO ↔ H + 2CO 1.000E + 14 0.000 0.00
O + CH2 CO ↔ OH + HCCO 1.000E + 13 0.000 8000.00
O + CH2 CO ↔ CH2 + CO2 1.750E + 12 0.000 1350.00
O2 + CO ↔ O + CO2 2.500E + 12 0.000 47800.00
O2 + CH2 O ↔ HO2 + HCO 1.000E + 14 0.000 40000.00
H + O2 + M ↔ HO2 + M 2.800E + 18 −0.860 0.00
H + 2O2 ↔ HO2 + O2 2.080E + 19 −1.240 0.00
H + O2 + H2 O ↔ HO2 + H2 O 11.26E + 18 −0.760 0.00
H + O2 + N2 ↔ HO2 + N2 2.600E + 19 −1.240 0.00
H + O2 + AR ↔ HO2 + AR 7.000E + 17 −0.800 0.00
H + O2 ↔ O + OH 2.650E + 16 −0.6707 17041.00
2H + M ↔ H2 + M 1.000E + 18 −1.000 0.00
2H + H2 ↔ 2H2 9.000E + 16 −0.600 0.00
2H + H2 O ↔ H2 + H2 O 6.000E + 19 −1.250 0.00
2H + CO2 ↔ H2 + CO2 5.500E + 20 −2.000 0.00
H + OH + M ↔ H2 O + M 2.200E + 22 −2.000 0.00
H + HO2 ↔ O + H2 O 3.970E + 12 0.000 671.00
H + HO2 ↔ O2 + H2 4.480E + 13 0.000 1068.00
H + HO2 ↔ 2OH 0.840E + 14 0.000 635.00
H + H2 O2 ↔ HO2 + H2 1.210E + 07 2.000 5200.00
H + H2 O2 ↔ OH + H2 O 1.000E + 13 0.000 3600.00
H + CH ↔ C + H2 1.650E + 14 0.000 0.00
H + CH2 (+M ) ↔ CH3 (+M ) 1.040E + 26 −2.760 1600.00
H + CH2 ↔ CH3 6.000E + 14 0.000 0.00
H + CH2(S) ↔ CH + H2 3.000E + 13 0.000 0.00
H + CH3 (+M ) ↔ CH4 (+M ) 2.620E + 33 −4.760 2440.00
H + CH3 ↔ CH4 13.90E + 15 −0.534 536.00
H + CH4 ↔ CH3 + H2 6.600E + 08 1.620 10840.00
H + HCO(+M ) ↔ CH2 O(+M ) 2.470E + 24 −2.570 425.00
H + HCO ↔ CH2 O 1.090E + 12 0.480 −260.00
continued...
124 APPENDIX C. COMBUSTION CHEMISTRY
H + HCO ↔ H2 + CO 7.340E + 13 0.000 0.00

H + CH2 O(+M ) ↔ CH2 OH(+M ) 1.270E + 32 −4.820 6530.00
H + CH2 O ↔ CH2 OH 5.400E + 11 0.454 3600.00
H + CH2 O(+M ) ↔ CH3 O(+M ) 2.200E + 30 −4.800 5560.00
H + CH2 O ↔ CH3 O 5.400E + 11 0.454 2600.00
H + CH2 O ↔ HCO + H2 5.740E + 07 1.900 2742.00
H + CH2 OH(+M ) ↔ CH3 OH(+M ) 4.360E + 31 −4.650 5080.00
H + CH2 OH ↔ CH3 OH 1.055E + 12 0.500 86.00
H + CH2 OH ↔ H2 + CH2 O 2.000E + 13 0.000 0.00
H + CH2 OH ↔ OH + CH3 1.650E + 11 0.650 −284.00
H + CH2 OH ↔ CH2 (S) + H2 O 3.280E + 13 −0.090 610.00
H + CH3 O(+M ) ↔ CH3 OH(+M ) 4.660E + 41 −7.440 14080.0
H + CH3 O ↔ CH3 OH 2.430E + 12 0.515 50.00
H + CH3 O ↔ H + CH2 OH 4.150E + 07 1.630 1924.00
H + CH3 O ↔ H2 + CH2 O 2.000E + 13 0.000 0.00
H + CH3 O ↔ OH + CH3 1.500E + 12 0.500 −110.00
H + CH3 O ↔ CH2 (S) + H2 O 2.620E + 14 −0.230 1070.00
H + CH3 OH ↔ CH2 OH + H2 1.700E + 07 2.100 4870.00
H + CH3 OH ↔ CH3 O + H2 4.200E + 06 2.100 4870.00
H + C2 H(+M ) ↔ C2 H2 (+M ) 3.750E + 33 −4.800 1900.00
H + C2 H ↔ C2 H2 1.000E + 17 −1.000 0.00
H + C2 H2 (+M ) ↔ C2 H3 (+M ) 3.800E + 40 −7.270 7220.00
H + C2 H2 ↔ C2 H3 5.600E + 12 0.000 2400.00
H + C2 H3 (+M ) ↔ C2 H4 (+M ) 1.400E + 30 −3.860 3320.00
H + C2 H3 ↔ C2 H4 6.080E + 12 0.270 280.00
H + C2 H3 ↔ H2 + C2 H2 3.000E + 13 0.000 0.00
H + C2 H4 (+M ) ↔ C2 H5 (+M ) 0.600E + 42 −7.620 6970.00
H + C2 H4 ↔ C2 H5 0.540E + 12 0.454 1820.00
H + C2 H4 ↔ C2 H3 + H2 1.325E + 06 2.530 12240.00
H + C2 H5 (+M ) ↔ C2 H6 (+M ) 1.990E + 41 −7.080 6685.00
H + C2 H5 ↔ C2 H6 5.210E + 17 −0.990 1580.00
H + C2 H5 ↔ H2 + C2 H4 2.000E + 12 0.000 0.00
H + C2 H6 ↔ C2 H5 + H2 1.150E + 08 1.900 7530.00
H + HCCO ↔ CH2 (S) + CO 1.000E + 14 0.000 0.00
H + CH2 CO ↔ HCCO + H2 5.000E + 13 0.000 8000.00
H + CH2 CO ↔ CH3 + CO 1.130E + 13 0.000 3428.00
H + HCCOH ↔ H + CH2 CO 1.000E + 13 0.000 0.00
H2 + CO(+M ) ↔ CH2 O(+M ) 5.070E + 27 −3.420 84350.00
H2 + CO ↔ CH2 O 4.300E + 07 1.500 79600.00
OH + H2 ↔ H + H2 O 2.160E + 08 1.510 3430.00
2OH(+M ) ↔ H2 O2 (+M ) 2.300E + 18 −0.900 −1700.00
2OH ↔ H2 O2 7.400E + 13 −0.370 0.00
2OH ↔ O + H2 O 3.570E + 04 2.400 −2110.00
OH + HO2 ↔ O2 + H2 O 1.450E + 13 0.000 −500.00
OH + H2 O2 ↔ HO2 + H2 O 2.000E + 12 0.000 427.00
continued...
OH + H2 O2 ↔ HO2 + H2 O 1.700E + 18 0.000 29410.00

OH + C ↔ H + CO 5.000E + 13 0.000 0.00
OH + CH ↔ H + HCO 3.000E + 13 0.000 0.00
OH + CH2 ↔ H + CH2 O 2.000E + 13 0.000 0.00
OH + CH2 ↔ CH + H2 O 1.130E + 07 2.000 3000.00
OH + CH2 (S) ↔ H + CH2 O 3.000E + 13 0.000 0.00
OH + CH3 (+M ) ↔ CH3 OH(+M ) 4.000E + 36 −5.920 3140.00
OH + CH3 ↔ CH3 OH 2.790E + 18 −1.430 1330.00
OH + CH3 ↔ CH2 + H2 O 5.600E + 07 1.600 5420.00
OH + CH3 ↔ CH2 (S) + H2 O 6.440E + 17 −1.340 1417.00
OH + CH4 ↔ CH3 + H2 O 1.000E + 08 1.600 3120.00
OH + CO ↔ H + CO2 4.760E + 07 1.228 70.00
OH + HCO ↔ H2 O + CO 5.000E + 13 0.000 0.00
OH + CH2 O ↔ HCO + H2 O 3.430E + 09 1.180 −447.00
OH + CH2 OH ↔ H2 O + CH2 O 5.000E + 12 0.000 0.00
OH + CH3 O ↔ H2 O + CH2 O 5.000E + 12 0.000 0.00
OH + CH3 OH ↔ CH2 OH + H2 O 1.440E + 06 2.000 −840.00
OH + CH3 OH ↔ CH3 O + H2 O 6.300E + 06 2.000 1500.00
OH + C2 H ↔ H + HCCO 2.000E + 13 0.000 0.00
OH + C2 H2 ↔ H + CH2 CO 2.180E − 04 4.500 −1000.00
OH + C2 H2 ↔ H + HCCOH 5.040E + 05 2.300 13500.00
OH + C2 H2 ↔ C2 H + H2 O 3.370E + 07 2.000 14000.00
OH + C2 H2 ↔ CH3 + CO 4.830E − 04 4.000 −2000.00
OH + C2 H3 ↔ H2 O + C2 H2 5.000E + 12 0.000 0.00
OH + C2 H4 ↔ C2 H3 + H2 O 3.600E + 06 2.000 2500.00
OH + C2 H6 ↔ C2 H5 + H2 O 3.540E + 06 2.120 870.00
OH + CH2 CO ↔ HCCO + H2 O 7.500E + 12 0.000 2000.00
2HO2 ↔ O2 + H2 O2 1.300E + 11 0.000 −1630.00
2HO2 ↔ O2 + H2 O2 4.200E + 14 0.000 12000.00
HO2 + CH2 ↔ OH + CH2 O 2.000E + 13 0.000 0.00
HO2 + CH3 ↔ O2 + CH4 1.000E + 12 0.000 0.00
HO2 + CH3 ↔ OH + CH3 O 3.780E + 13 0.000 0.00
HO2 + CO ↔ OH + CO2 1.500E + 14 0.000 23600.00
HO2 + CH2 O ↔ HCO + H2 O2 5.600E + 06 2.000 12000.00
C + O2 ↔ O + CO 5.800E + 13 0.000 576.00
C + CH2 ↔ H + C2 H 5.000E + 13 0.000 0.00
C + CH3 ↔ H + C2 H2 5.000E + 13 0.000 0.00
CH + O2 ↔ O + HCO 6.710E + 13 0.000 0.00
CH + H2 ↔ H + CH2 1.080E + 14 0.000 3110.00
CH + H2 O ↔ H + CH2 O 5.710E + 12 0.000 −755.00
CH + CH2 ↔ H + C2 H2 4.000E + 13 0.000 0.00
CH + CH3 ↔ H + C2 H3 3.000E + 13 0.000 0.00
CH + CH4 ↔ H + C2 H4 6.000E + 13 0.000 0.00
CH + CO(+M ) ↔ HCCO(+M ) 2.690E + 28 −3.740 1936.00
CH + CO ↔ HCCO 5.000E + 13 0.000 0.00
continued...
CH + CO2 ↔ HCO + CO 1.900E + 14 0.000 15792.00

CH + CH2 O ↔ H + CH2 CO 9.460E + 13 0.000 −515.00
CH + HCCO ↔ CO + C2 H2 5.000E + 13 0.000 0.00
CH2 + O2 → OH + H + CO 5.000E + 12 0.000 1500.00
CH2 + H2 ↔ H + CH3 5.000E + 05 2.000 7230.00
2CH2 ↔ H2 + C2 H2 1.600E + 15 0.000 11944.00
CH2 + CH3 ↔ H + C2 H4 4.000E + 13 0.000 0.00
CH2 + CH4 ↔ 2CH3 2.460E + 06 2.000 8270.00
CH2 + CO(+M ) ↔ CH2 CO(+M ) 2.690E + 33 −5.110 7095.00
CH2 + CO ↔ CH2 CO 8.100E + 11 0.500 4510.00
CH2 + HCCO ↔ C2 H3 + CO 3.000E + 13 0.000 0.00
CH2 (S) + N2 ↔ CH2 + N2 1.500E + 13 0.000 600.00
CH2 (S) + AR ↔ CH2 + AR 9.000E + 12 0.000 600.00
CH2 (S) + O2 ↔ H + OH + CO 2.800E + 13 0.000 0.00
CH2 (S) + O2 ↔ CO + H2 O 1.200E + 13 0.000 0.00
CH2 (S) + H2 ↔ CH3 + H 7.000E + 13 0.000 0.00
CH2 (S) + H2 O(+M ) ↔ CH3 OH(+M ) 1.880E + 38 −6.360 5040.00
CH2 (S) + H2 O ↔ CH3 OH 4.820E + 17 −1.160 1145.00
CH2 (S) + H2 O ↔ CH2 + H2 O 3.000E + 13 0.000 0.00
CH2 (S) + CH3 ↔ H + C2 H4 1.200E + 13 0.000 −570.00
CH2 (S) + CH4 ↔ 2CH3 1.600E + 13 0.000 −570.00
CH2 (S) + CO ↔ CH2 + CO 9.000E + 12 0.000 0.00
CH2 (S) + CO2 ↔ CH2 + CO2 7.000E + 12 0.000 0.00
CH2 (S) + CO2 ↔ CO + CH2 O 1.400E + 13 0.000 0.00
CH2 (S) + C2 H6 ↔ CH3 + C2 H5 4.000E + 13 0.000 −550.00
CH3 + O2 ↔ O + CH3 O 3.560E + 13 0.000 30480.00
CH3 + O2 ↔ OH + CH2 O 2.310E + 12 0.000 20315.00
CH3 + H2 O2 ↔ HO2 + CH4 2.450E + 04 2.470 5180.00
2CH3 (+M ) ↔ C2 H6 (+M ) 3.400E + 41 −7.030 2762.00
2CH3 ↔ C2 H6 6.770E + 16 −1.180 654.00
2CH3 ↔ H + C2 H5 6.840E + 12 0.100 10600.00
CH3 + HCO ↔ CH4 + CO 2.648E + 13 0.000 0.00
CH3 + CH2 O ↔ HCO + CH4 3.320E + 03 2.810 5860.00
CH3 + CH3 OH ↔ CH2 OH + CH4 3.000E + 07 1.500 9940.00
CH3 + CH3 OH ↔ CH3 O + CH4 1.000E + 07 1.500 9940.00
CH3 + C2 H4 ↔ C2 H3 + CH4 2.270E + 05 2.000 9200.00
CH3 + C2 H6 ↔ C2 H5 + CH4 6.140E + 06 1.740 10450.00
HCO + H2 O ↔ H + CO + H2 O 1.500E + 18 −1.000 17000.00
HCO + M ↔ H + CO + M 1.870E + 17 −1.000 17000.00
HCO + O2 ↔ HO2 + CO 13.45E + 12 0.000 400.00
CH2 OH + O2 ↔ HO2 + CH2 O 1.800E + 13 0.000 900.00
CH3 O + O2 ↔ HO2 + CH2 O 4.280E − 13 7.600 −3530.00
C2 H + O2 ↔ HCO + CO 1.000E + 13 0.000 −755.00
C2 H + H2 ↔ H + C2 H2 5.680E + 10 0.900 1993.00
C2 H3 + O2 ↔ HCO + CH2 O 4.580E + 16 −1.390 1015.00
continued...
C2 H4 (+M ) ↔ H2 + C2 H2 (+M ) 1.580E + 51 −9.300 97800.00

C2 H4 ↔ H2 + C2 H2 8.000E + 12 0.440 86770.00
C2 H5 + O2 ↔ HO2 + C2 H4 8.400E + 11 0.000 3875.00
HCCO + O2 ↔ OH + 2CO 3.200E + 12 0.000 854.00
2HCCO ↔ 2CO + C2 H2 1.000E + 13 0.000 0.00
N + N O ↔ N2 + O 2.700E + 13 0.000 355.00
N + O2 ↔ N O + O 9.000E + 09 1.000 6500.00
N + OH ↔ N O + H 3.360E + 13 0.000 385.00
N2 O + O ↔ N2 + O 2 1.400E + 12 0.000 10810.00
N2 O + O ↔ 2N O 2.900E + 13 0.000 23150.00
N2 O + H ↔ N2 + OH 3.870E + 14 0.000 18880.00
N2 O + OH ↔ N2 + HO2 2.000E + 12 0.000 21060.00
N2 O(+M ) ↔ N2 + O(+M ) 6.370E + 14 0.000 56640.00
N2 O ↔ N 2 + O 7.910E + 10 0.000 56020.00
HO2 + N O ↔ N O2 + OH 2.110E + 12 0.000 −480.00
N O + O + M ↔ N O2 + M 1.060E + 20 −1.410 0.00
N O2 + O ↔ N O + O2 3.900E + 12 0.000 −240.00
N O2 + H ↔ N O + OH 1.320E + 14 0.000 360.00
NH + O ↔ NO + H 4.000E + 13 0.000 0.00
N H + H ↔ N + H2 3.200E + 13 0.000 330.00
N H + OH ↔ HN O + H 2.000E + 13 0.000 0.00
N H + OH ↔ N + H2 O 2.000E + 09 1.200 0.00
N H + O2 ↔ HN O + O 4.610E + 05 2.000 6500.00
N H + O2 ↔ N O + OH 1.280E + 06 1.500 100.00
N H + N ↔ N2 + H 1.500E + 13 0.000 0.00
N H + H2 O ↔ HN O + H2 2.000E + 13 0.000 13850.00
N H + N O ↔ N2 + OH 2.160E + 13 −0.230 0.00
N H + N O ↔ N2 O + H 3.650E + 14 −0.450 0.00
N H2 + O ↔ OH + N H 3.000E + 12 0.000 0.00
N H2 + O ↔ H + HN O 3.900E + 13 0.000 0.00
N H2 + H ↔ N H + H2 4.000E + 13 0.000 3650.00
N H2 + OH ↔ N H + H2 O 9.000E + 07 1.500 −460.00
N N H ↔ N2 + H 3.300E + 08 0.000 0.00
N N H + M ↔ N2 + H + M 1.300E + 14 −0.110 4980.00
N N H + O2 ↔ HO2 + N2 5.000E + 12 0.000 0.00
N N H + O ↔ OH + N2 2.500E + 13 0.000 0.00
NNH + O ↔ NH + NO 7.000E + 13 0.000 0.00
N N H + H ↔ H 2 + N2 5.000E + 13 0.000 0.00
N N H + OH ↔ H2 O + N2 2.000E + 13 0.000 0.00
N N H + CH3 ↔ CH4 + N2 2.500E + 13 0.000 0.00
H + N O + M ↔ HN O + M 4.480E + 19 −1.320 740.00
HN O + O ↔ N O + OH 2.500E + 13 0.000 0.00
HN O + H ↔ H2 + N O 9.000E + 11 0.720 660.00
HN O + OH ↔ N O + H2 O 1.300E + 07 1.900 −950.00
HN O + O2 ↔ HO2 + N O 1.000E + 13 0.000 13000.00
continued...
CN + O ↔ CO + N 7.700E + 13 0.000 0.00

CN + OH ↔ N CO + H 4.000E + 13 0.000 0.00
CN + H2 O ↔ HCN + OH 8.000E + 12 0.000 7460.00
CN + O2 ↔ N CO + O 6.140E + 12 0.000 −440.00
CN + H2 ↔ HCN + H 2.950E + 05 2.450 2240.00
N CO + O ↔ N O + CO 2.350E + 13 0.000 0.00
N CO + H ↔ N H + CO 5.400E + 13 0.000 0.00
N CO + OH ↔ N O + H + CO 0.250E + 13 0.000 0.00
N CO + N ↔ N2 + CO 2.000E + 13 0.000 0.00
N CO + O2 ↔ N O + CO2 2.000E + 12 0.000 20000.00
N CO + M ↔ N + CO + M 3.100E + 14 0.000 54050.00
N CO + N O ↔ N2 O + CO 1.900E + 17 −1.520 740.00
N CO + N O ↔ N2 + CO2 3.800E + 18 −2.000 800.00
HCN + M ↔ H + CN + M 1.040E + 29 −3.300 126600.00
HCN + O ↔ N CO + H 2.030E + 04 2.640 4980.00
HCN + O ↔ N H + CO 5.070E + 03 2.640 4980.00
HCN + O ↔ CN + OH 3.910E + 09 1.580 26600.00
HCN + OH ↔ HOCN + H 1.100E + 06 2.030 13370.00
HCN + OH ↔ HN CO + H 4.400E + 03 2.260 6400.00
HCN + OH ↔ N H2 + CO 1.600E + 02 2.560 9000.00
H + HCN (+M ) ↔ H2 CN (+M ) 1.400E + 26 −3.400 1900.00
H + HCN ↔ H2 CN 3.300E + 13 0.000 0.00
H2 CN + N ↔ N2 + CH2 6.000E + 13 0.000 400.00
C + N2 ↔ CN + N 6.300E + 13 0.000 46020.00
CH + N2 ↔ HCN + N 3.120E + 09 0.880 20130.00
CH + N2 (+M ) ↔ HCN N (+M ) 1.300E + 25 −3.160 740.00
CH + N2 ↔ HCN N 3.100E + 12 0.150 0.00
CH2 + N2 ↔ HCN + N H 1.000E + 13 0.000 74000.00
CH2 (S) + N2 ↔ N H + HCN 1.000E + 11 0.000 65000.00
C + N O ↔ CN + O 1.900E + 13 0.000 0.00
C + N O ↔ CO + N 2.900E + 13 0.000 0.00
CH + N O ↔ HCN + O 4.100E + 13 0.000 0.00
CH + N O ↔ H + N CO 1.620E + 13 0.000 0.00
CH + N O ↔ N + HCO 2.460E + 13 0.000 0.00
CH2 + N O ↔ H + HN CO 3.100E + 17 −1.380 1270.00
CH2 + N O ↔ OH + HCN 2.900E + 14 −0.690 760.00
CH2 + N O ↔ H + HCN O 3.800E + 13 −0.360 580.00
CH2 (S) + N O ↔ H + HN CO 3.100E + 17 −1.380 1270.00
CH2 (S) + N O ↔ OH + HCN 2.900E + 14 −0.690 760.00
CH2 (S) + N O ↔ H + HCN O 3.800E + 13 −0.360 580.00
CH3 + N O ↔ HCN + H2 O 9.600E + 13 0.000 28800.00
CH3 + N O ↔ H2 CN + OH 1.000E + 12 0.000 21750.00
HCN N + O ↔ CO + H + N2 2.200E + 13 0.000 0.00
HCN N + O ↔ HCN + N O 2.000E + 12 0.000 0.00
HCN N + O2 ↔ O + HCO + N2 1.200E + 13 0.000 0.00
continued...
HCN N + OH ↔ H + HCO + N2 1.200E + 13 0.000 0.00

HCN N + H ↔ CH2 + N2 1.000E + 14 0.000 0.00
HN CO + O ↔ N H + CO2 9.800E + 07 1.410 8500.00
HN CO + O ↔ HN O + CO 1.500E + 08 1.570 44000.00
HN CO + O ↔ N CO + OH 2.200E + 06 2.110 11400.00
HN CO + H ↔ N H2 + CO 2.250E + 07 1.700 3800.00
HN CO + H ↔ H2 + N CO 1.050E + 05 2.500 13300.00
HN CO + OH ↔ N CO + H2 O 3.300E + 07 1.500 3600.00
HN CO + OH ↔ N H2 + CO2 3.300E + 06 1.500 3600.00
HN CO + M ↔ N H + CO + M 1.180E + 16 0.000 84720.00
HCN O + H ↔ H + HN CO 2.100E + 15 −0.690 2850.00
HCN O + H ↔ OH + HCN 2.700E + 11 0.180 2120.00
HCN O + H ↔ N H2 + CO 1.700E + 14 −0.750 2890.00
HOCN + H ↔ H + HN CO 2.000E + 07 2.000 2000.00
HCCO + N O ↔ HCN O + CO 0.900E + 13 0.000 0.00
CH3 + N ↔ H2 CN + H 6.100E + 14 −0.310 290.00
CH3 + N ↔ HCN + H2 3.700E + 12 0.150 −90.00
N H3 + H ↔ N H2 + H2 5.400E + 05 2.400 9915.00
N H3 + OH ↔ N H2 + H2 O 5.000E + 07 1.600 955.00
N H3 + O ↔ N H2 + OH 9.400E + 06 1.940 6460.00
N H + CO2 ↔ HN O + CO 1.000E + 13 0.000 14350.00
CN + N O2 ↔ N CO + N O 6.160E + 15 −0.752 345.00
N CO + N O2 ↔ N2 O + CO2 3.250E + 12 0.000 −705.00
N + CO2 ↔ N O + CO 3.000E + 12 0.000 11300.00
O + CH3 → H + H2 + CO 3.370E + 13 0.000 0.00
O + C2 H4 ↔ H + CH2 CHO 6.700E + 06 1.830 220.00
O + C2 H5 ↔ H + CH3 CHO 1.096E + 14 0.000 0.00
OH + HO2 ↔ O2 + H2 O 0.500E + 16 0.000 17330.00
OH + CH3 → H2 + CH2 O 8.000E + 09 0.500 −1755.00
CH + H2 (+M ) ↔ CH3 (+M ) 4.820E + 25 −2.80 590.0
CH + H2 ↔ CH3 1.970E + 12 0.430 −370.00
CH2 + O2 → 2H + CO2 5.800E + 12 0.000 1500.00
CH2 + O2 ↔ O + CH2 O 2.400E + 12 0.000 1500.00
CH2 + CH2 → 2H + C2 H2 2.000E + 14 0.000 10989.00
CH2 (S) + H2 O → H2 + CH2 O 6.820E + 10 0.250 −935.00
C2 H3 + O2 ↔ O + CH2 CHO 3.030E + 11 0.290 11.00
C2 H3 + O2 ↔ HO2 + C2 H2 1.337E + 06 1.610 −384.00
O + CH3 CHO ↔ OH + CH2 CHO 2.920E + 12 0.000 1808.00
O + CH3 CHO → OH + CH3 + CO 2.920E + 12 0.000 1808.00
O2 + CH3 CHO → HO2 + CH3 + CO 3.010E + 13 0.000 39150.00
H + CH3 CHO ↔ CH2 CHO + H2 2.050E + 09 1.160 2405.00
H + CH3 CHO → CH3 + H2 + CO 2.050E + 09 1.160 2405.00
OH + CH3 CHO → CH3 + H2 O + CO 2.343E + 10 0.730 −1113.00
HO2 + CH3 CHO → CH3 + H2 O2 + CO 3.010E + 12 0.000 11923.00
CH3 + CH3 CHO → CH3 + CH4 + CO 2.720E + 06 1.770 5920.00
continued...
H + CH2 CO(+M ) ↔ CH2 CHO(+M ) 1.012E + 42 −7.63 3854.0

H + CH2 CO ↔ CH2 CHO 4.865E + 11 0.422 −1755.00
O + CH2 CHO → H + CH2 + CO2 1.500E + 14 0.000 0.00
O2 + CH2 CHO → OH + CO + CH2 O 1.810E + 10 0.000 0.00
O2 + CH2 CHO → OH + 2HCO 2.350E + 10 0.000 0.00
H + CH2 CHO ↔ CH3 + HCO 2.200E + 13 0.000 0.00
H + CH2 CHO ↔ CH2 CO + H2 1.100E + 13 0.000 0.00
OH + CH2 CHO ↔ H2 O + CH2 CO 1.200E + 13 0.000 0.00
OH + CH2 CHO ↔ HCO + CH2 OH 3.010E + 13 0.000 0.00
CH3 + C2 H5 (+M ) ↔ C3 H8 (+M ) 2.710E + 74 −16.82 13065.0
CH3 + C2 H5 ↔ C3 H8 0.9430E + 13 0.000 0.00
O + C3 H8 ↔ OH + C3 H7 1.930E + 05 2.680 3716.00
H + C3 H8 ↔ C3 H7 + H2 1.320E + 06 2.540 6756.00
OH + C3 H8 ↔ C3 H7 + H2 O 3.160E + 07 1.800 934.00
C3 H7 + H2 O2 ↔ HO2 + C3 H8 3.780E + 02 2.720 1500.00
CH3 + C3 H8 ↔ C3 H7 + CH4 0.903E + 00 3.650 7154.00
CH3 + C2 H4 (+M ) ↔ C3 H7 (+M ) 3.00E + 63 −14.6 18170.0
CH3 + C2 H4 ↔ C3 H7 2.550E + 06 1.600 5700.00
O + C3 H7 ↔ C2 H5 + CH2 O 9.640E + 13 0.000 0.00
H + C3 H7 (+M ) ↔ C3 H8 (+M ) 4.420E + 61 −13.545 11357.0
H + C3 H7 ↔ C3 H8 3.613E + 13 0.000 0.00
H + C3 H7 ↔ CH3 + C2 H5 4.060E + 06 2.190 890.00
OH + C3 H7 ↔ C2 H5 + CH2 OH 2.410E + 13 0.000 0.00
HO2 + C3 H7 ↔ O2 + C3 H8 2.550E + 10 0.255 −943.00
HO2 + C3 H7 → OH + C2 H5 + CH2 O 2.410E + 13 0.000 0.00
CH3 + C3 H7 ↔ 2C2 H5 1.927E + 13 −0.320 0.00
Table C.1: Skeletal mechanism for methane

(GRI3.0 [174])
C.2. HYDROGEN MECHANISM 131
C.2 Hydrogen Mechanism

4 Elements: H, O, N, Ar
10 Species: H, H2, O, O2, OH, H2O, N2, HO2, H2O2, AR

H + O2 ↔ O + OH 1.915E14 0.00 1.644E04
O + H2 ↔ H + OH 5.080E04 2.67 6.292E03
OH + H2 ↔ H + H2 O 2.160E08 1.51 3.430E03
O + H2 O ↔ OH + OH 2.970E06 2.02 1.340E04
H2 + M ↔ H + H + M 4.577E19 −1.40 1.044E05
O2 + M ↔ O + O + M 4.515E17 −0.64 1.189E05
OH + M ↔ O + H + M 9.880E17 −0.74 1.201E05
H2O + M ↔ H + OH + M 1.912E23 −1.83 1.185E05
H + O2 (+M ) ↔ HO2 (+M ) 3.482E16 −0.411 −1.115E03
H + O2 ↔ HO2 1.475E12 0.60 0.000E00
HO2 + H ↔ H2 + O2 1.660E13 0.00 8.230E02
HO2 + H ↔ OH + OH 7.079E13 0.00 2.950E02
HO2 + O ↔ OH + O2 3.250E13 0.00 0.000E00
HO2 + OH ↔ H2 O + O2 2.890E13 0.00 −4.970E02
H2 O2 + O2 ↔ HO2 + HO2 4.634E16 −0.35 5.067E04
H2 O2 + O2 ↔ HO2 + HO2 1.434E13 −0.35 3.706E04
H2 O2 (+M ) ↔ OH + OH(+M ) 1.202E17 0.00 4.550E04
H2 O2 ↔ OH + OH 2.951E14 0.00 4.843E03
H2 O2 + H ↔ H2 O + OH 2.410E13 0.00 3.970E03
H2 O2 + H ↔ H2 + HO2 6.025E13 0.00 7.950E03
H2 O2 + O ↔ OH + HO2 9.550E06 2.00 3.970E03
H2 O2 + OH ↔ H2 O + HO2 1.000E12 0.00 0.000E00
H2 O2 + OH ↔ H2 O + HO2 5.800E14 0.00 9.557E03
Table C.2: Skeletal mechanism for hydrogen combustion (Conaire [46])
Appendix D
Additional Figures
D.1 H2 Jet Flame
(a) y/L=1/8 (b) y/L=1/4
(c) y/L=3/8 (d) y/L=1/2

D.1. H2 JET FLAME 133
(e) y/L=5/8 (f) y/L=3/4
(g) y/L=1/1
Figure D.1: Laminar flamelet tables for different strain rates and temperature scatter plots
134 APPENDIX D. ADDITIONAL FIGURES
D.2 Sandia D Flame
(a) y/D=7.5 (b) y/D=15
(c) y/D=30 (d) y/D=45
(e) y/D=60 (f) y/D=75
Figure D.2: Laminar flamelet tables for different strain rates and temperature scatter plots
Appendix E
Material Properties of Hydrogen
This chapter gives a short overview of the most important low temperature material
properties of hydrogen. Figure E.1 shows the p-T-phase diagram for hydrogen. For
comparison, also the properties of oxygen and nitrogen are shown, as within DI en-
gines, hydrogen reacts with air.
Figure E.1: p-T-diagram of hydrogen, nitrogen and oxygen
The sublimation line, starting at T = 0 K and ending at the triple point, which
is at T = 13.957 K and and p = 0.072 bar for hydrogen, represents the equilibrium
between solid and gas. The saturation line separates gas and liquid, and ends at the
critical point which has a temperature of 33.19 K and a pressure of 13.15 bar for nor-
mal hydrogen. The phases solid and liquid are divided by the melting line. At the
triple point, sublimation line, saturation line and melting line intersect each other. All
three phases gas, solid and liquid are in equilibrium at this point. At the critical point
the critical isotherm shows a horizontal tangent in a p-v-diagram. Above this point a
distinction between liquid and gas is impossible.
A specialty of hydrogen molecules is, that two variants of cryogenic hydrogen can
coexist, which are varying in their physical properties especially for temperatures lower
than 400 K. Thus additional care has to be taken to describe the temperature depen-
dence of properties like the specific heat capacity at constant pressure cp , the enthalpy
h or the entropy s correctly [21][154]. At ambient temperatures normal hydrogen exists
of a mixture of 75% ortho and 25% para hydrogen. Para and ortho hydrogen differ
by the orientation of the nuclear spin of their atoms. The spin indicates the angular
momentum of the elementary particles of an atom. Ortho hydrogen, which cannot
exist in pure form shows a parallel spin, whereas para hydrogen can exist in pure form
and shows an anti parallel spin.
136 APPENDIX E. MATERIAL PROPERTIES OF HYDROGEN
The following equilibrium relation shows the difference in energy:
o − H2 p − H2 + 0.08 kJ (E.1)
At cryogenic conditions hydrogen is practically in the form of pure para modification.

The conversion without catalysts from one modification into the other is a very slow
process.
Figure E.2: Comparison of para- and ortho hydrogen at low temperature
Figure E.2 shows the dependence of heat capacity at constant pressure on tempera-
ture, which is very different between ortho and para hydrogen. For low heat capacities
only little heat has to be supplied to increase the temperature by for example 1 K.
Thus for para hydrogen much more heat has to be supplied to increase the tempera-
ture than for ortho hydrogen. Figure E.2 also shows a comparison of different datasets.
The data are from collected from the NIST database [91] (triangle symbols), experi-
ments performed by Woolley at al. [159]. The NASA polynomials (named ’Chemkin
300K - 1000K’ are only defined in two temperature intervals, T = [300; 1000] K and
T = [1000; 5000] K. The temperature range covered by the polynomial of Poling [127]
T = [50; 1000] K are also not valid below 400 K.
Polynomials for para and ortho hydrogen have been derived by Heckelmann [69] to
cover also the low temperature region. They are of the form
c0p
= a1 + a2 T + a3 T 2 + a4 T 3 + a5 T 5 (E.2)
R
The parameters a1 - a5 for the description of para and ortho hydrogen are listed in
table E.1 and E.2. Any desirable mixture of para and ortho hydrogen can be calculated
as follows
137
cp,mixture
= [xa1,p +(1−xa1,o )]+[xa2,p +(1−xa2,o )]T +. . .+[xa5,p +(1−xa5,o )]T 4 (E.3)
R
where x is the mixing ration and the indices p and o denote para and ortho hydrogen.
APPENDIX E. MATERIAL PROPERTIES OF HYDROGEN
15K - 100K 100K - 215K 215K - 320K 320K - 500K 500K - 1000K 1000K - 5000K
a1 [-] 2.52743134E+00 4.67957385E-01 9.06972890E-01 6.60039418E+00 2.34430289E+00 2.93283057E+00
a2 [K −2 ] -1.06086924E-03 1.96633848E-02 5.72180284E-02 -2.46460408E-02 7.98042491E-03 8.26598029E-04
a3 [K −3 ] -4.00656669E-05 2.76284287E-04 -3.64074380E-04 7.37735298E-05 -1.94779168E-05 -1.46400566E-07
a4 [K −4 ] 1.25208511E-06 -2.43228586E-06 9.36490571E-07 -9.78768963E-08 2.01569677E-08 1.54098505E-11
a5 [K −5 ] 0.00000000E+00 4.93627689E-09 -8.63395259E-10 4.85912328E-11 -7.37602861E-12 -6.88796128E-16
Table E.1: Zero pressure polynomials for para hydrogen
2[!h]
2[!h]
15K - 100K 100K - 215K 215K - 320K 320K - 500K 500K - 1000K 1000K - 5000K
a1 [-] 2.53089749E+00 3.54758580E+00 5.27077701E-01 1.23210313E+00 2.34430289E+00 2.93283057E+00
a2 [K −2 ] -2.32990853E-03 -2.79571528E-02 2.13817387E-02 1.67916125E-02 7.98042491E-03 8.26598029E-04
a3 [K −3 ] 5.93580974E-05 2.41220803E-04 -5.15450302E-05 -4.59862737E-05 -1.94779168E-05 -1.46400566E-07
a4 [K −4 ] -6.82026417E-07 -6.94176619E-07 4.16471877E-08 5.54904388E-08 2.01569677E-08 1.54098505E-11
a5 [K −5 ] 3.26016701E-09 6.40147402E-10 0.00000000E+00 -2.47625018E-11 -7.37602861E-12 -6.88796128E-16
Table E.2: Zero pressure polynomials for ortho hydrogen
138
Bibliography
[1] R.G. Abdel-Gayed, D. Bradley (1981)
A Two-Eddy Theory of Premixed Turbulent Flame Propagation,
Phil. Trans. R. Soc. Lond., 301:1-25
[2] R.G. Abdel-Gayed, D. Bradley, M.N. Hamid, M. Laws (1984)

Lewis Number Effects on Turbulent Burning Velocity,
20th Symposium (International) on Combustion, The Combustion Institute, Pitts-
burgh, 505-512
[3] R.G. Abdel-Gayed, D. Bradley (1989)

Combustion regimes and the straining of trubulent premixed flames,
Combustion and Flame, 76:213-218
[4] R.G. Abdel-Gayed, D. Bradley, M. Laws (1987)

Turbulent burning velocities: a general correlation in terms of straining rates,
Proc. R. Soc. Lond., A., 414:389-413
[5] M. Abramovitz, I.A. Stegun (1970)

Handbook of Mathematical Functions,
Dover, New York
[6] G.E. Andrews, D. Bradley (1973)

Determination of Burning Velocity by Double Ignition in a Closed Vessel,
[7] K.T. Aung, M.I. Hassan, G.M. Faeth (1997)

Flame Stretch Interactions of laminar premixed Hydorgen/Air Flames at Normal
Temperature and Pressure,
[8] R.S. Barlow (1996)

Relationship among Nitric Oxide, Temperature, and Mixture Fraction in Hydrogen
Jet Flames,
[9] R.S. Barlow (2003)

Sandia H2/He Flame Data - Release 2.0,
http://www.ca.sandia.gov/TNF, Sandia National Laboratories
[10] R.S. Barlow, C.D. Carter (1994)

Raman/Rayleigh/LIF Measurements of Nitric Oxide Formation in Turbulent Hy-
drogen Jet Flames,
[11] R.S. Barlow, J.H. Frank (1998)

Effects of Turbulence on Species Mass Fractions in Methane/Air Jet Flames,
140 BIBLIOGRAPHY
Symposium (International) on Combustion, 27:1087-1095, The Combustion Insti-

tute, Pittsburgh
[12] R.S. Barlow, J.H. Frank, A.N. Karpetis, J.-Y. Chen (2005)
Piloted methane/air jet flames: Transport effects and aspects of scalar structure,
Combustion and Flame 143:433-449
[13] E. Berl, G. Werner (1927)

Über Verbrennungsgrenzen brennbarer Gas- und Dampf-Luftgemische bei höheren
Drucken,
Zeitschrift für angewandte Chemie, 9:245-272
[14] R.W. Bilger (1993)

Conditional moment closure for turbulent reacting flows,
Physics of Fluids, 5(2):436-444
[15] R.W. Bilger, S.H. Stårner, R.J. Kee (1990)

On Reduced Mechanisms for Methane-Air Combustion in Nonpremixed Flames,
[16] W.A. Bone, D.M. Newitt, C.M. Smith (1927)

Gaseous Combustion at High Pressures. Part IX.-The Influence of Pressure upon
the ”Explosion Limits” of Inflammable Gas-Air, etc., Mixtures,
Proc. Royal Soc., A117:553-576
[17] R. Borghi (1985)

On the structure and morphology of turbulent premixed flames,
in C. Casci, editor, Recent Advances in the Aerospace Science, Plenum, 117-138
[18] R. Borghi (1988)

Turbulent Combustion Modeling,
Progress in Energy Combustion and Science, 14:245
[19] R. Borghi, M. Gonzalez (1986)

Applications of lagrangian models to turbulent combustion,
[20] K.J. Bosschaart, L.P.H. de Goey (2004)

The laminar burning velocity of flames propagating in mixtures of hydrocarbons
and air measured with the heat flux method,
[21] A. Brandl, I. Heckelmann, M. Pfitzner (2005)

Modelling of Turbulent High-Pressure Real Gas Combustion in Rocket Motor and
Gas Turbine Combustors and in Internal Combustion Engines,
ERCOFTAC
[22] A. Brandl, M. Pfitzner, J.D. Mooney, B. Durst, W. Kern (2005)

Comparison of combustion models and assessment of their applicability to the
simulation of premixed turbulent combustion in IC-engines,
Flow, Turbulence and Combustion, 75:335-350
BIBLIOGRAPHY 141
[23] M. Brandt, W. Polifke, B. Ivancic, P. Flohr, B. Paikert (2003)

Auto-Ignition in a Gas Turbine Burner at Elevated Temperature,
Proceedings of ASME Turbo Expo 2003-GT-38224
[24] M. Brandt, W. Polifke, B. Ivancic, P. Flohr, B. Paikert (2003)

Auto-Ignition and Heat Release in a Gas Turbine Burner at Elevated Temperature,
Proceedings of ASME Turbo Expo GT2004-53339
[25] M. Brandt, W. Polifke, P. Flohr (2006)

Approximation of joint PDFs by discrete distributions generated with Monte Carlo
methods,
Combustion Theory and Modelling, 10:4:535-558
[26] D. Bradley, D.R. Emerson, P.H. Gaskell, X.J. Gu (2002)

Mathematical Modeling of Turbulent Non-Premixed Piloted-Jet Flames with Lo-
cal Extinctions,
Proceedings of the Combustion Institute, 29:2155-2162
[27] D. Bradley, A.K.C. Lau, M. Lawes (1992)

Flame stretch rate as a determinant of turbulent burning velocity,
Phil. Trans. R. Soc. Lond. A, 338:359-387
[28] K.N.C. Bray (1980)

Turbulent Flow with Premixed Reactants,
Turbulent Reacting Flows, P.A. Libby, F.Y. Williams, eds., Springer Verlag, New
York
[29] K.N.C. Bray, M. Champion, P.A. Libby (1989)

The interaction between turbulence and chemistry in premixed turbulent flames,
In Turbulent Reactive Flows, Lecture notes in engineering, Springer Verlag, 541-
563
[30] K.N.C. Bray, M. Champion, P.A. Libby (2001)

Pre-mixed flames in stagnating turbulence. Part V. Evaluation of models for the
chemical source term,
[31] K.N.C. Bray, P.A. Libby, J.B. Moss (1984)

Flamelet crossing frequencies and mean reaction rates in premixed turbulent com-
bustion,
Combustion, Science and Technology, 41:143-172
[32] K.N.C. Bray, J.B. Moss (1977)

A unified statistical model of the premixed turbulent flame,
Acta Astronautica, 291-319
[33] K.N.C. Bray, N. Peters (1994)

Laminar Flamelets in Turbulent Flames,
Turbulent Reacting Flows, Academic Press, London, 63-113
142 BIBLIOGRAPHY
[34] A. Briones, I.K. Puri, S.K. Aggarwal (2005)

Effect of pressure on counterflow H2 -air partially premixed flames,
[35] S.P. Burke, T.E.W. Schumann (1928)

Diffusion Flames,
1st Symposium on Combustion
[36] G.A. Burrell, I.W. Robertson (1916)

Effects of Temperature and Pressure on the Explosibility of Methane-Air Mixtures,
Technical Paper 121, Department of the Interior, Bureau of Mines
[37] R.S. Cant, S.B. Pope, K.N.C. Bray (1990)

Modelling of flamelet surface to volume ratio in turbulent premixed combustion,
23rd Symposium (International) on Combustion, The Combustion Institute, 809-
815
[38] R.D. McCarty, J. Hord, H.M. Roder (1982) Selected Properties of Hydrogen (En-
gineering Design Data),
NBS Monograph 168149
[39] C.S. Chen, K.C. Chang, J.Y. Chen (1994)

Application of a Robust β-pdf Treatment to Analysis of Thermal NO Formation
in Nonpremixed Hydrogen-Air Flame,
[40] R.K. Cheng (1995)

Velocity and Scalar Characteristics of Premixed Turbulent Flames Stabilized by
Weak Swirl,
[41] W.K. Cheng, J.A. Diringer (1991)

Numerical modelling of SI engine combustion with a flame sheet model,
SAE Paper 910268
[42] C.R. Choi, K.Y. Huh (1998)

Development of a coherent flamelet model for a spark ignited turbulent premixed
flame in a closed vessel,
[43] P. Clavin (1985)

Dynamic behavior of premixed flame fronts in laminar and turbulent flows,
Progress in Energy and Combustion Science, 11:1-59
[44] O. Colin (2005)

Hydrogen turbulent mixing modeling,
HyICE Project EC Contract Nr. 506604, deliverable D3.2.C, Institut Français du
Pétrole
[45] O. Colin, A. Benkenida, C. Angelberger (2003)

3D modelling of mixing, ignition and combustion phenomena in highly stratified
BIBLIOGRAPHY 143
gasoline engines,
Oil and Gas Science and Technology, 58(1):47-62
[46] M. Conaire, H.J. Curran, J.M. Simmie, W.J. Pitz, C.K. Westbrook (2004)
A comprehensive modeling study of hydrogen oxidation,
International Journal of Chemical Kinetics, 36(11):603-622
[47] H.F. Coward, G.W. Jones (1952)

Limits of Flammability of Gases and Liquids
Bureau of Mines, Bulletin 503
[48] B.B. Dally, D.F. Fletcher, A.R. Masri (1998)

Flow and mixing fields of turbulent bluff-body jets and flames,
Combustion Theory and Modelling 2:193-219
[49] S.G. Davis, C.K. Law (1998)

Determination of and Fuel Structure Effects on Laminar Flame Speeds of C1 to
C8 Hydrocarbons,
Combustion Science and Technology, 140:427-449
[50] L. Demiraydin, J. Gass, D. Poulikakos (2003)

On the Behaviour of a Coupled Transient Flamelet/PDF Transport Equation
Model for Nonpremixed Turbulent Flames,
[51] G. Dixon-Lewis (1968)

Flame structure and flame reaction kinetics II - Transport phenomena in multi-
component system,
Proceedings of the Royal Society of London, Series A, 307:111-135
[52] P. Domingo, L. Vervisch, K. Bray (2002)

Partially premixed flamelets in LES of nonpremixed turbulent combustion,
Combustion Theory and Modelling, 6:529-551
[53] D.R. Dowdy, D.B. Smith, S.C. Taylor, A. Williams (1990)

The Use of Expanding Spherical Flames to Determine Burning Velocities and
Stretch Effects in Hydrogen/Air Mixtures
tute, Pittsburgh
[54] L. Durand (2007)

Development, implementation and validation of LES models for inhomogeneously
premixed turbulent combustion,
PhD Thesis, Technische Universität München, Germany
[55] C. Duwig, L. Fuchs (2004)

Study of a Gas Turbine Combustion Chamber: Influence of the Mixing on the
Flame Dynamics,
Proceedings of the ASME Turbo Expo, GT2004-53276
144 BIBLIOGRAPHY
[56] B. Eck (1978)

Technische Strömungslehre,
Springer-Verlag
[57] Sir A. Egerton, J. Powling (1948)

The Limits of Flame Propagation at Atmospheric Pressure
II. The Influence of Changes in the Physical Properties,
Proceedings of the Royal Society of London, Series A. Mathematical and Physical
Sciences, 193:190-209
[58] F.N. Egolfopoulos, P. Cho, C.K. Law (1989)

Laminar Flame Speeds of Methane-Air Mixtures Under Reduced and Elevated
Pressures,
[59] F.N. Egolfopoulos, C.K. Law (1990)

An Experimental and Computational Study of the Burning Rates of Ultra-Lean
to Moderately-Rich H2 /O2 /N2 Laminar Flames with Pressure Variations,
tute, Pittsburgh
[60] S. Ellgas (2008)

Simulation of a Hydrogen Internal Combustion Engine with Cryogenic Mixture
Formation,
PhD Thesis, Universität der Bundeswehr München, Germany
[61] Factory Mutuals (1940)

Properties of Flammable Liquids, Gases, and Solids,
Ind. Eng. Chem., 32:880-884
[62] M. Flury (1999)

Experimentelle Analyse der Mischungsstruktur in turbulenten nicht vorgemischten
Flammen,
PhD thesis, ETH Zürich
[63] O. Gicquel, D. Thévenin, N. Darabiha (2004)

Influence of Differential Diffusion on Super-Equilibrium Temperature in Turbulent
Non-Premixed Hydrogen/Air Flames,
[64] M. Gonzalez, R. Borghi (1991)

A Lagrangian Intermittent Model for Turbulent Combustion; Theoretical Basis
and Comparison with Experiments,
in L.J.S. Bradbury, F. Durst, B.E. Launders et al., Turbulent Shear Flows,7,
Berlin, 293-311
[65] J. Göttgens, F. Mauss, N. Peters (1992)

Analytic Approximations of Burning Velocities and Flame Thicknesses of Lean
Hydrogen, Methane, Ethylene, Ethane, Acetylene, and Propane Flames,
tute, Pittsburgh
BIBLIOGRAPHY 145
[66] M.A. Gregor (2006)

Laser-spektroskopische Untersuchungen technologisch relevanter Flammen,
PhD Thesis, Technische Universität Darmstadt
[67] X.J. Gu, M.Z. Haq, M. Lawes, R. Woolley (2000)

Laminar Burning Velocity and Markstein Lengths of Methane-Air Mixtures,
[68] A. Gulati, J.F. Friscoll (1986)

Combustion, Science and Technology, 48:285-307
[69] I. Heckelmann, M. Pfitzner (2004)

Hydrogen Real Gas CFD Model,
HyICE Project EC Contract Nr. 506604, deliverable D3.2.D, Universität der Bun-
deswehr München
[70] I. Heckelmann, M. Pfitzner, A. Benkenida (2004)

Review of Hydrogen Combustion Modelling,
HyICE Project EC Contract Nr. 506604, deliverable D3.2.A, Universität der Bun-
deswehr München and IFP
[71] R.T.E Hermanns (2007)

Laminar Burning Velocities of Methane-Hydrogen-Air Mixtures,
PhD Thesis, Technical University Eindhoven
[72] T.J. Held, A.J. Marchese, F.L. Dryer (1997)

A Semi-Empirical Reaction Mechanism for n-Heptane Oxidation and Pyrolysis,
[73] Y. Huang, C.J. Sung, J.A. Eng (2004)

Laminar flame speeds of primary reference fuels and reformer gas mixtures,
Cumbustion and Flame, 139:239-251
[74] Y. Huang, C.J. Sung, K. Kumar (2007)

Ultra-Dilute Combustion of Primary Reference Fuels,
[75] T. Iijima, T. Takeno (1986)

Effects of temperature and pressure on burning velocity,
[76] J. Janicka, W. Kollmann (1978)

A two-Variable Formalism for the Treatment of Chemical Reactions in Turbulent
H2 -Air Diffusion Flames,
tute, Pittsburgh
[77] J. Jarosinski, R.A. Strehlow, A. Azarbarzin (1982)

The Mechanisms of Lean Limit extinguishment of an Upward and Downward
Propagating Flame in a Standard Flammability Tube,
tute, Pittsburgh
146 BIBLIOGRAPHY
[78] M.R. Johnson, D. Littlejohn, W.A. Nazeer, K.O. Smith, R.K. Cheng (2005)
Comparison of the Flowfields and Emissions of High-Swirl Injectors and Low-Swirl
Injectors for Lean Premixed Gas Turbines,
[79] W.P. Jones (1980)

Models for Turbulent Flows with Variable Density, VKI Lecture Series 1979-2,
Prediction Methods for Turbulent Flows (W. Kollmann, Ed.), Hemisphere Publ.
Corp., New York, 1980
[80] W.P. Jones, B.E. Launder (1972)

The prediction of laminarization with a 2-equation model of turbulence,
Int. Journal of Heat and Mass Transfer, 15:301
[81] J.M. Kech, J. Reissing, J. Gindele, U. Spicher (1998)

Analyses of the Combustion Process in a Direct Injection Gasoline Engine,
4th International Symposium COMODIA, 287-292
[82] R.J. Kee, F.M. Rupley, E. Meeks, J.A. Miller (1996)

Chemkin III - A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase
Chemical and Plasma Kinetics, SAND96-8216
[83] C. Kennel, J. Göttgens, N. Peters (1990)

The basic structure of lean propane flames,
23rd Symposium (International) on Combustion, The Combustion Institute, 479-
485
[84] A.Y. Klimenko (1990)

Multicomponent diffusion of various scalars in turbulent flows,
Fluid Dynamics, 25:327-334
[85] A.Y. Klimenko, R.W. Bilger (1999)

Conditional moment closure for turbulent combustion,
Progress in Energy Combustion Science, 25:595-687
[86] V. Knop, A. Benkenida, S. Jay, O. Colin (2008)

Combustion and Pollutant Modelling of Hydrogen-Fuelled Internal Combustion
Engines within a 3D CFD code,
to be published in International Journal of Hydrogen Energy
[87] V. Knop, O. Colin, A. Benkenida, S. Jay (2006)

Adaption of the ECFM Combustion Model to Hydrogen Internal Combustion
Engines,
1st International Symposium on Hydrogen Internal Combustion Engines, Graz,
195-206
[88] G.W. Koroll, R.K. Kumar, E.M. Bowles (1993)

Burning Velocities of Hydrogen-Air Mixtures,
BIBLIOGRAPHY 147
[89] K.K. Kuo (1986)

Principles of Combustion,
John Wiley & Sons, New York
[90] O.C. Kwon, M.I. Hassan, G.M. Faeth (2000)

Journal of Propulsion and Power, 16:522-531
[91] E.W. Lemmon, M.O. McLinden, D.G. Friend (2005)

Thermophysical Properties of Fluid Systems,
NIST Chemistry Webbook, NIST Standard Reference Database Number 69,
http://webbook.nist.gov/chemistry/
[92] P.A. Libby, F.A. Williams (1994)

Turbulent Combustion: Fundamental Aspects and a Review,
Turbulent Reacting Flows, Academic Press, London, 2-62
[93] R.P. Lindstedt, S.A. Louloudi, E.M. Váos (2000)

Joint Scalar Probability Density Function Modeling of Pollutant Formation in
Piloted Turbulent Jet Diffusion Flames with Comprehensive Chemistry,
[94] R.P. Lindstedt, E.M. Váos (1999)

Modeling of Premixed Turbulent Flames with Second Moment Methods,
[95] A.N. Lipatnikov, J. Chomiak (2002)

Turbulent flame speed and thickness: phenomenology, evaluation, and application
in multi-dimensional simulations,
Progress in Energy and Combustion Science, 28:1-74
[96] F. Liu, H. Guo, G.J. Smallwood, Ö.L. Gülder, M.D. Matovic (2002)
A robust and accurate algorithm of the β-pdf integration and its application to
turbulent methane-air diffusion combustion in a gas turbine combustor simulator,
International Journal of Thermal Sciences 41:763-772
[97] B.F. Magnussen, B.H. Hjertager (1976)

On Mathematical Modeling of Turbulent Combustion with Special Emphasis on
Soot Formation and Combustion,
tute, Pittsburgh
[98] P. Magre, R. Dibble (1988)

Finite Chemical Kinetic Effects in a Subsonic Turbulent Hydrogen Flame,
[99] A. Majda, K.G. Lamb (1991)

Simplified equations for low-Mach number combustion with stron heat release,
in Dynamical Issues in Combustion Theory, P.C. Fife, A. Linan, F.A. Williams,
Springer Verlag, New York, pp. 167-212
148 BIBLIOGRAPHY
[100] F.R. Menter (1994)

Two-equation eddy-viscosity turbulence models for engineering applications,
AIAA-Journal, 32(8):1598-1605
[101] T. Mantel, R. Borghi (1994)

A new model of premixed wrinkled flame propagation based on a scalar dissipation
equation,
[102] F.E. Marble, J.E. Broadwell (1977)

The coherent flame model for turbulent chemical reactions,
Technical Report TRW-9-PU, Project Squid
[103] W. Mason, R.V. Wheeler (1918)

The Effect of Temperature and Pressure on the Limits of Inflammability of Mix-
tures of Methane and Air,
Journal of the Chemical Society, Transactions, 113:45-57
[104] A.R. Masri, R.W. Dibble, R.S. Barlow (1996)

Progress in Energy Combustion Science 22:307-362
[105] J.J. McGuirk, W. Rode (1979)

The calculation of three-dimensional turbulent free jets,
1st Symposium on Turbulent Shear Flows, 71-83
[106] W. Meier, S. Prucker, M.-H. Cao, W. Striker (1996)

[107] B.E. Milton, J.C. Keck (1984)

Laminar burning velocities in stoichiometric hydrogen and hydrogen-hydrocarbon
gas mixtures,
[108] H. Möbus (2001)

Euler- und Lagrange-Monte-Carlo-PDF-Simulation turbulenter Strömungs-,
Mischungs- und Verbrennungsvorgaänge,
Fortschritts Bericht VDI Reihe 7 Nr. 414, Düsseldorf, VDI Verlag
[109] H. Möbus, P. Gerlinger, D. Brüggemann (2001)

Comparison of Eulerian and Lagrangian Monte Carlo PDF Methods for Turbulent
Diffusion Flames,
[110] A.P. Morse (1977)

Axisymmetric turbulent shear flows with and without swirl,
PhD Thesis London University
[111] U.C. Müller, M. Bolling, N. Peters (1997)

Approximation for Burning Velocities and Markstein Numbers for Lean Hydro-
carbon and Methanol Flames,
BIBLIOGRAPHY 149
[112] K.-J. Nogenmyr, P. Petersson, X.S. Bai, A. Nauert, J. Olofsson, C. Brackman,

H. Seyfried, J. Zetterberg, Z.S. Li, M. Richter, A. Dreizler, M. Linne, M. Aldén
(2007)
Large Eddy Simulation and Experiments of Stratified Lean Premixed Methane/Air
turbulent Flames,
Proceedings of the Combustion Institute 31,1467-1475
[113] A. Obieglo (2000)

PDF Modelling of H2 and CH4 Chemistry in Turbulent Nonpremixed Combustion,
PhD thesis, ETH Zurich
[114] M. Obounou, M. Gonzalez, R. Borghi (1994)

A Lagrangian Model for Predicting Turbulent Diffusion Flames with Chemical
Kinetic Effects,
25th Symposium (International) on Combustion, The Combustion Institute, 1107-
1113
[115] J.A. van Oijen (2002)

Flamelet-Generated Manifold: Development and Application to Premixed Lami-
nar Flames,
PhD thesis, Technical University Eindhoven
[116] N. Peters (1984)

Laminar Diffusion Flamelet Models in Non-Premixed Turbulent Combustion,
[117] N. Peters (1986)

Laminar Flamelet Concepts in Turbulent Combustion,
21st Symposium (International) on Combustion, The Combustion Institute, 1232-
1250
[118] N. Peters (1991)

Numerical Approaches to Combustion Modeling,
Prog. Astronautics Aeronautics, AIAA, 135:155-182
[119] N. Peters (1992)

Fifteen Lectures on Laminar and Turbulent Combustion,
Ercoftac Summer School, Aachen
[120] N. Peters (1999)

The turbulent burning velocity for large-scale and small-scale turbulence,
Journal of Fluid Mechanics, 384:107-132
[121] N. Peters (2002)

Turbulent Combustion,
Cambridge University Press
[122] N. Peters, N. Rogg (1993)

Reduced kinetic mechanisms for application in combustion systems,
Lecture Notes in Physics, 15, Springer Verlag, Heidelberg
150 BIBLIOGRAPHY
[123] P. Petersson, J. Olofsson, C. Brackman, H. Seyfried, J. Zetterberg, M. Richter,

M. Aldén, M.A. Linne, R.K. Cheng, A. Nauert, D. Geyer, A. Dreizler (2007)
Simultaneous PIV/OH-PLIF, Rayleigh Thermometry/OH-PLIF and Stereo PIV
measurements in a Low-Swirl Flame,
Applied Optics, 46,19,3928-3936
[124] T. Poinsot, D. Veynante (2001) Theoretical and Numerical Combustion,

Edwards, Inc., Philadelphia
[125] T. Poinsot, D. Veynante, S. Candel (1990)

Diagram of premixed turbulent combustion based on direct simulation,
[126] W. Polifke, P. Flohr, M. Brandt (2000)

Modeling of Inhomogeneously Premixed Combustion with an Extended TFC
Model,
Proceedings of the ASME Turbo Expo, 2000-GT-0135
[127] B.E. Poling, J.M. Prausnitz, J.P. OConnell (2001)

The Properties of Gases and Liquids, 5th edition,
McGraw-Hill Companies
[128] S.B. Pope (1978)

An Explanation of the Turbulent Round-Jet/Plane-Jet Anomaly,
AIAA Journal 16(3):279-281
[129] S.B. Pope (1985)

PDF Methods for Turbulent Reactive Flows,
[130] S.B. Pope (2000)

Turbulent Flows,
[131] L. Prandtl (1925)

Investigation of turbulent flow,
Zeitschrift für angewandte Mathematik und Mechanik, 5:136
[132] W.H. Press, S.A. Teukolsky, W.T. Vetterling, B.P. Flannery (1992)
Numerical Recipes in Fortran, Second Edition,
[133] O. Reynolds (1895)

On the dynamical theory of incompressible viscous fluids and the determination
of the criterion
Phil. Roy. Soc. London, A, 186:123-164
[134] R.P. Rhodes in S.N.B. Murthy (1979)

Turbulent mixing in non-reactive and reactive flows,
Plenum Press, New York
BIBLIOGRAPHY 151
[135] M.R. Roomina, R.W. Bilger (2001)

Conditional Moment Closure (CMC) Predictions of a Turbulent Methane-Air Jet
Flame,
[136] M.C. van Rossum, R.J.M. Bastiaans, D.J.E.M. Roekaerts, L.P.H. de Goey (2006)
Modelling of burner stabilised oxy-fuel flames by using non-premixed and partially-
premixed turbulent combustion models,
Progress in Computational Fluid Dynamic, 6:487-497
[137] M. Schlatter (1996)

Modelling of Turbulence-Chemistry Interactions with Respect to N Ox Formation
in Turbulent Non-Premixed Flames,
PhD thesis, ETH Zurich
[138] C. Schneider, A. Dreizler, J. Janicka (2003)

Flow Field Measurements of Stable and Locally Extinguishing Hydrocarbon-
Fuelled Jet Flames,
[139] C. Schneider, A. Dreizler, J. Janicka (2005)

[140] F.A. Sethian (1996)

Level set methods,
Cambridge Monographs on Applied Computational Mathematics, Cambridge Uni-
versity Press, Cambridge, UK
[141] Z.M. Shapiro, T.R. Moffette (1957)

Hydrogen Flammability Data and Application to PWR Loss-Of-Coolant Accident,
WAPD-SC-545
[142] D.B. Spalding (1971)

Mixing and chemical reaction in steady confined turbulent flames,
tute, Pittsburgh
[143] J. Taffanel, C. Le Floch (1913)

Combustion of Gaseous Mixtures,
Compt. rend., 157:595-597
[144] E. Terres, F. Plenz (1914)

Über den Einfluss des Druckes auf die Verbrennung explosiver Gas-
Luftmischungen,
Journal für Gasbeleuchtung und Wasserversorgung, 47:990-1019
[145] J.H. Tien, M. Matalon (1991)

[146] A. Trouvé, T. Poinsot (1994)

The evolution equation for the flame surface density,
Journal of Fluid Mechanics, 278:1-31
152 BIBLIOGRAPHY
[147] F. Van den Schoor (2007)

Influence of Pressure and Temperature on Flammability Limits of Combustible
Gases in Air,
PhD Thesis, Katholieke Universiteit Leuven, Belgium
[148] F. Van den Schoor, F. Verplaetsen (2007)

The Upper Flammability Limit of Methane/Hydrogen/Air Mixtures at Elevated
Pressures and Temperatures,
International Journal of Hydrogen Energy
[149] B. Vanderstraeten, D. Tuerlinckx, J. Berghmans, S. Vliegen, E. Van’t Oost, B.

Smit (1997)
Experimental Study of the Pressure and Temperature Dependence on the Upper
Flammability Limit of Methane/Air Mixtures,
Journal of Hazardous Materials, 56:237-246
[150] S. Verhelst (2005)

A study of the Combustion in Hydrogen-Fuelled Internal Combustion Engines
PhD Thesis, Ghent University
[151] S. Verhelst, R. Sierens (2003)

A Laminar Burning Velocity Correlation for Hydrogen/Air Mixtures Valid at
Spark-Ignition Engine Conditions,
Proceedings of ICES03, Spring Technical Conference of the ASME Internal Com-
bustion Engine Division, Salzburg, Austria, May 11-14
[152] S. Verhelst, R. Woolley, M. Lawes, R. Sierens (2005)

Laminar and Unstable Burning Velocities and Markstein Lenghts of Hydrogen-Air
Mixtures at Engine-Like Conditions,
Proceedings of the Combustion Institute, 30:209-216, The Combustion Institute,
Pittsburgh
[153] L. Vervisch (1991)

Prise en compte d’effets de cinétique chimique dans les flammes de diffusion tur-
bulentes par l’approche fonction densité de probalité,
PhD Thesis, University of Rouen, France
[154] P. Vogl, I. Zimmermann, M. Pfitzner (2006)

Modelling of Hydrogen Injection and Combustion in Internal Combustion Engines,
1st International Symposium on Hydrogen Internal Combustion Engines, Graz,
178-194
[155] J. Warnatz, U. Maas, R.W. Dibble (2001)

Verbrennung,
Springer-Verlag
[156] A.G. White (1925)

XCVI.-Limits of the Propagation of Flame in Inflammable Gas-Air Mixtures. Part
III. The Effect of Temperature on the Limits,
Jour. Chem. Soc., 127:498-499
BIBLIOGRAPHY 153
[157] D.C. Wilcox (2000)

Turbulence Modeling for CFD, 2n d Edition,
DCW Industries
[158] F.A. Williams (1985)

Turbulent Combustion,
In J. Buckmaster, editor, The Mathematics of Combustion, 99-131
[159] H.W. Woolley, R.B. Scott, F.G. Brickwedde (1948)

Compilation of Thermal Properties of Hydrogen in Its Various Isotopic and Ortho-
Para Modifications,
National Bureau of Standards, RP1932, 41:379-475
[160] Y.B. Zel’dovich (1946)

The Oxidation of Nitrogen in Combustion and Explosives,
Acta Physicochim USSR, 21:577
[161] I. Zimmermann, M. Pfitzner (2006)

Improved Diffusion Flame Combustion Model,
HyICE Project EC Contract Nr. 506604, deliverable D3.2.L, Universität der Bun-
deswehr München

Modellierung der Wasserstoff-LOx-Verbrennung mit Realgaseffekten in Raketen-
brennkammern,
DGLR Congress, Braunschweig, Germany

Combustion Modeling of Non Premixed and Partially Premixed Flames,
European Combustion Meeting (EDM), Crete
[164] V. Zimont (1979)

Theory of Turbulent Combustion of a Homogeneous Fuel Mixture at High
Reynolds Numbers,
Combustion, Explosion and Shock Waves, 15:305-311
[165] V. Zimont, F. Biagioli, K. Syed (2001)

Modelling turbulent premixed combustion in the intermediate steady propagation
regime,
Progress in Computational Fluid Dynamics, 1:14-28
[166] V. Zimont, W. Polifke, M. Bettelini, W. Weisenstein (1998)

An Efficient Computational Model for Premixed Turbulent Combustion at High
Reynolds Numbers Based on a Turbulent Flame Speed Closure,
Journal of Engineering for Gas Turbines and Power (Transactions of the ASME),
20:526-532
[167] International Workshop on Measurement and Computation of Turbulent Non-

premixed Flames, http://www.ca.sandia.gov/TNF, Sandia National Laboratories
[168] www.iea.org (2008)

154 BIBLIOGRAPHY
[169] www.umweltbundesamt.de/verkehr/index.htm (2008)
[170] CFX 11 Users Manual
[171] Fluent 6 Users Manual
[172] CHEM1D (2007)

A one-dimensional laminar flame code,
Eindhoven University of Technology, http://www.combustion.tue.nl
[173] Cosilab Users Manual (2007)
[174] GRI-Mech Web site http://www.me.berkeley.edu/gri-mech

Zimmermann Ilona

Uploaded by

Document Information

Original Description:

Original Title

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

Zimmermann Ilona

Uploaded by

Copyright:

Available Formats

Modeling and Numerical Simulation

of Partially Premixed Flames

Thema der Dissertation:

Verfasser: Ilona Zimmermann

Vorsitzender: Prof. Dr. sc. techn. Jörn Sesterhenn

Tag der Prüfung: 21.07.2009

Mit der Promotion erlangter akademischer Grad:

Neubiberg, den 16.11.2009

3 Basic Equations for

7 Low Swirl Burner 97

8 Conclusion and Outlook 110

B Flammability Limits 118

C Combustion Chemistry 122

D Additional Figures 132

E Material Properties of Hydrogen 135

A flame front surface area m2

χ scalar dissipation rate 1/s

CFD Computational Fluid Dynamics

Therefore, especially in the transportation sector, climate protection and saving

consumption and emission regulations. The development of the emission regulations

Emission EURO 1 EURO 2 EURO 3 EURO 4 EURO 5 EURO 6

bustion model with respect to partially premixed flames. Furthermore, it is validated

2.1 Characteristic Variables

the species diffusion fluxes can also be expressed as

νF0 Cm Hn + νO0 2 O2 → νCO

where νF0 = 1, νO0 2 = (m + n/4)ν 0 , νCO

1 YO2 ,u YF,u 1 YO2 ,u

2.2 Flame Types

the timescale for the dissipation of turbulent fluctuations τt is related to a characteristic

Figure 2.1: Regime diagram for non-premixed combustion [124]

τf ≈ (χ̃st )−1 (2.14)

Figure 2.2: Regime diagram for non-premixed combustion [121]

Figure 2.3: Regime diagram for premixed combustion [120]

with δ being the nondimensional thickness of the inner layer.

The regime diagram can now be separated in five regions:

• Thin reaction zones: V V

• Broken reaction zones:

Partially Premixed Flames

2.3 Laminar Flame Speed

sl,s = sl,u − LK (2.21)

based on the entrainment velocity of the unburned mixture as follows

2.4 Flammability Limits

Mechanisms that lead to flame extinction:

Mechanisms of flame propagation:

• Flame front instabilities:

3.1 Instantaneous Equations

If the flow is non-buoyant, the term ρgi = 0.

• Species mass fraction

λ is the conductivity, Dk the diffusion coefficient and hk the enthalpy of species k.

3.2 Turbulent Flows

l/lη ∼ (ul/ν)3/4 = Re3/4 (3.13)

ψ(x, t) = ψ̄(x, t) + ψ 0 (x, t) (3.14)

f00 , and the mean value is expressed

and for the enthalpy:

3.3 Turbulence Models

Eddy Viscosity Models

The turbulent viscosity (or eddy viscosity) µt requires further modeling.

Zero- and one-equation models

Φ = F1 Φk−ω + (1 − F1 )Φtrans.k−ε (3.35)

Reynolds Stress Model

The ε based transformed transport equation results to

Figure 4.1: Physical and chemical timescales in turbulent combustion

∂ (ρ̄c̃) ∂ (ρ̄ũj c̃) ∂ g