Acta Astronautica 134 (2017) 133–140

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Acta Astronautica
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Computational fluid dynamics analysis of a synthesis gas turbulent MARK

combustion in a round jet burner
⁎
Mohammad Mansourian, Reza Kamali
School of Mechanical Engineering, Shiraz University, Shiraz 71348-51154, Iran

A R T I C L E I N F O A BS T RAC T

Keywords: In this study, the RNG-Large Eddy Simulation (RNG-LES) methodology of a synthesis gas turbulent combustion
Jet burner in a round jet burner is investigated, using OpenFoam package. In this regard, the extended EDC extinction
RNG-LES model of Aminian et al. for coupling the reaction and turbulent flow along with various reaction kinetics
Skeletal and GRI-3.0 mechanisms mechanisms such as Skeletal and GRI-MECH 3.0 have been utilized. To estimate precision and error
Flow temperature
accumulation, we used the Smirinov's method and the results are compared with the available experimental
Inlet velocity
data under the same conditions. As a result, it was found that the GRI-3.0 reaction mechanism has the least
computational error and therefore, was considered as a reference reaction mechanism. Afterwards, we
investigated the influence of various working parameters including the inlet flow temperature and inlet velocity
on the behavior of combustion. The results show that the maximum burner temperature and pollutant emission
are affected by changing the inlet flow temperature and velocity.

1. Introduction
The use of experimental methods for studying the combustion
process as well as high speed of the flow is hampered due to the danger
of structures destruction, therefore the development of numerical
methods is of urgent interest. Computational fluid dynamics (CFD)
allow obtaining and visualizing detailed 3D flow patterns, identifying
both local features and integral properties of the processes [1–3].
The H2 /O2 reaction system is a fundamental topic in combustion
science that has historically received significant attention due to both
its rich kinetic behavior and its importance to a variety of applications
in energy conversion. Since H2 and the intermediate oxidation species
are dominant reactants in the oxidation of all hydrocarbons and
oxygenated fuels, the H2 /O2 mechanism not only forms an essential
subset of any hydrocarbon or oxygenate oxidation mechanism [4], but
also contains a number of reactions whose rate constants are among
the most sensitive for combustion predictions of all hydrocarbons and
oxygenate fuels. In recent years, there has been an increased interest in
studying the combustion of hydrogen, and fuel mixtures consisting of
carbon monoxide and hydrogen, referred to as “syngas” or “wet CO”
potentially including additional species such as CO2 and/or H2 O .
Marzouk and Huckaby [5] compared the performance and computa-
tional cost of 8 kinetic models (3 global and 5 elementary) that describe
the finite-rate chemistry of syngas combustion. They recommended the
Westbrook-Dryer [6] model for modeling turbulent syngas flames.
Safer et al. [7] reported a capable model based on the combination of
transport equations and PDF (Probability Density Function) calcula-
tions to study of a free axisymmetric turbulent jet and non-premixed
flames. Burke et al. [8] noted that the measured mass burning rate of
laminar premixed flames of H2 / CH4 /O2 / He mixture at equivalence
ratios from 0.3 to 1.0 and pressures from 1 to 25 atm can be obtained
using the GRI Mech 3.0. However, some of the rate constants need to
be adjusted empirically. Kuznetsov et al. [9] concluded that the GRI-3.0
is reasonable to compute the laminar burning velocity of H2 /O2 /H2 O
stoichiometric flame for pressures ranging from 10 to 72 bars, but the
mechanism of Lutz [10] is better for 1–72 bars. The burning velocities
calculated by Boushaki et al. [11] using the GRI-3.0 for CH4 / H2 / H2 O / air
atmospheric flames over a wide range of equivalence ratios with 0–30%
H2 , 0% H2 O (dry) and 100% relative humidity (wet) conditions using
the GRI-3.0, are in acceptable coincidence with measurements. He
et al. [12] deduced that the laminar flame speeds calculated using the
GRI Mech 3.0 and USC-II mechanisms agreed well with their
measurements using PLIF techniques for lean flames; moreover,
USC-II mechanism [13] gives better agreement for flames with an
equivalence ratio of 0.8 and 0.9. Vasu et al. [14] noted that the GRI-3.0
is able to capture the trends and magnitudes of the measured ignition
delays at temperatures 974–1160 K and pressures 1.1–2.6 atm for
stoichiometric H2 / CO2 / CO / air mixtures. The analysis of ignition data
by Petersen et al. [15] for syngas/air at 600–1148 K and 10–30 atm
suggested that the available kinetic mechanisms are reasonable if the

⁎
Corresponding author.
E-mail address: rkamali@shirazu.ac.ir (R. Kamali).

http://dx.doi.org/10.1016/j.actaastro.2017.01.038
Received 29 October 2016; Accepted 29 January 2017
Available online 07 February 2017
0094-5765/ © 2017 Published by Elsevier Ltd on behalf of IAA.
M. Mansourian, R. Kamali Acta Astronautica 134 (2017) 133–140

Nomenclature Yk Mass fraction of kth

H Enthalpy Greek letters

k Order of accuracy of numerical schemes
N1 Number of cells in the direction of integration δ Kronecker delta
P Pressure εSGS Subgrid scale dissipation
Prt Prantl number (unity) µSGS Subgrid scale viscosity
u Velocity vector, ρ Density
S max Total error τ Stress tensor
Sct Schmidt number (unity)
Sij Grid scale rate of stress tensor

temperature is larger than 1000 K, even up to 450 atm as shown in conditions. In this regards, RNG-LES model in a finite volume frame-
[16]. Two points become clear from this brief survey; the BFG like fuel work, two different reaction mechanisms such as Skeletal [24,25] and
mixture has not been considered in earlier studies and the use of the GRI-3.0 [13] as well as the extended EDC extinction model of Aminian
GRI Mech 3.0 is reasonable as long as the fuel mixture contains et al. [26] to well-resolve turbulence–chemistry interaction field and
molecules such as H2,CO , CH4 , CO2 and H2 O . also to estimate precision and error accumulation we used the
Bhargava et al. [17] investigated an industrial gas turbine fueled Smirinov's method [27–31] have utilized in openfoam package. The
with natural gas under 0.1–0.4 MPa pressure through measurements results are compared with the available experimental data [32,33]
and perfectly stirred reactor network simulation. They found that the under the same conditions. Finally, the effects of inlet temperature and
NOx pressure exponent varies from −0.18 to 1.6 for the tangential velocity have investigated on the combustion behavior in the round jet
nozzle and −0.77 to 0.61 for the axial nozzle as the equivalence ratio burner.
increases from 0.43 to 0.65. Moreover, when the equivalence ratio
range extends, the NOx exponent variation might not be monotonous. 2. Governing equations
Göke et al. [18] investigated NOx and CO emissions in a premixed
methane flame by measurements and simulation within pressure range The naturally three dimensional and unsteady turbulent flows are
of 1.5–9.0 bar. They found that the NOx pressure exponent ranges from often influenced by strong non-homogeneous effects and rapid trans-
0.1 to 0.65, and the CO pressure exponent is about −0.4 at low formations which prevent using the isotropic models in simulations
temperature and about −0.5 at higher temperature. Smirnov et al. [19] [34,35]. The modified sub-grids methods which can improve LES
studied numerical simulation of detonation engine fed by fuel-oxygen methodologies are also presented, although their usage is confined due
mixture, using simplified kinetics of acetylene burning includes 11 to their natural complexity. Therefore, new methods for simulating the
reactions with 9 components. The advantage of a constant volume subgrid scales are in progress. In common methods some models are
combustion cycle as compared to constant pressure combustion was in presented to consider the effects of subgrid scales in filtered Navier-
terms of thermodynamic efficiency focused for advanced propulsion on Stokes equations [36]. LES is more common than the other models. In
detonation engine. this model at first large scales should be solved with energy which is
In the work of Sigfrid et al. [20], a natural gas combustor was given to them. For this purpose, the effect of the small scales which are
simulated by the chemical reactor network model under pressure range waste, should be considered in energy balance. In LES methodology,
of 3–9 bar, and the pathways of NOx formation was analyzed at the filter is used to separate the large scales from small ones [37].
elevated pressures and different equivalence ratios. They found that Therefore, all variables like f are divided into two parts, grid and sub-
∼ ∼
the higher pressure enhances the N2 O pathway under all conditions, grid. In other words, f = f + f ′ where f = ρ f / ρ∼ is sub-grid tension
though thermal pathway might still be the most active at higher [37].
temperature. For syngas, rare CH radical was produced in the By filtering the variables in the compressible Navier-Stokes equa-
combustion process, and the prompt and NNH pathways could be tions, the instantaneous filtered equation leads to the following
considered the same [21]. It implied that the mixedness level, which equations. A more detailed discussion can be found in the textbooks
would vary with combustion mode and nozzle form, has effects on by Poinsot and Veynante [38].
emissions. For the CH4− air combustor, Han et al. [22] found that the
∂ρ ∂ ∼
NOx emissions scaled with pressure aspen, where "pressure exponent + (ρui ) = 0
∂t ∂xi (1)
for NOx "=0.5 under premix combustion, and "pressure exponent of
∂ ⎡⎛ μ ⎞ ∂Y∼ ⎤
NOx "=1.1 for fuel staged combustion. Biagioli and Gu the [23] ∼
∂ρ Yk ∂ ∼∼
numerically studied the effects of fuel–air unmixedness on the NOx + (ρui Yk ) = ⎢ ⎜μ + SGS ⎟ k ⎥ + ω̇ k = 1, ... , N
∂t ∂xi ∂xi ⎣ ⎝ Sct ⎠ ∂xi ⎦ (2)
emissions of industrial premixed gas turbine burners fueled with
natural gas from 1 to 30 bars. It could be concluded that the
∂ρ u∼i ∂ ∼∼ ∂p ∂ ⎡⎢ ⎛ ∂u∼ ∂u∼ ⎞ δij ⎤⎥
unmixedness increases NOx emissions and the higher the pressure, + (ρui uj ) + = τij + μSGS ⎜ i + i ⎟ + Tkk
the greater the effect of unmixedness on NOx emissions. For syngas, ∂t ∂xi ∂xi ∂xi ⎢⎣ ⎝ ∂xj ∂xi ⎠ 3 ⎥⎦ (3)
diffusion combustion is widely adopted in commercial gas turbines to
∂ ⎡⎛ μ ∂h ⎤
∼ ∼
avoid flashback due to the higher burning speed. However, the ∂ρ h ∂ ∼∼ Dp μ ⎞
+ (ρui h ) = + ⎢⎜ + SGS ⎟ + ⎥
diffusion burning mode may not be beneficial for emission reducing ∂t ∂xi Dt ∂xi ⎣ ⎝ Pr Prt ⎠ ∂xi ⎦ (4)
compared with the premixed mode, which makes premixed syngas
In the above equations, the symbols ˜ and ¯ indicate filtered Faver
combustor a future research direction. Emissions during syngas
and filtered quantities, respectively, and the isentropic contribution,
combustion by the traditional burning mode are compared with the
Tkk, in equation (which is twice the sub-grid scale turbulent kinetic
advanced mode in this work.
energy) is unknown and usually absorbed into the filtered pressure. All
In our work, the behavior of syngas combustion is analyzed within
terms in the above equations are closed except the species transport's
wide temperature range and various inlet mass flow rate which may
(Eq. (2)) source term. Furthermore, the sub-grid scale kinetic energy
help to explain the emission behaviors of the combustor under different
obtained by,

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M. Mansourian, R. Kamali Acta Astronautica 134 (2017) 133–140

∂KSGS ∂u∼j KSGS ∂ ⎛ μSGS ∂KSGS ⎞ ∂u∼j of time steps used to obtain the result:
+ = ⎜ ⎟ − τij − εSGS
∂t ∂xi ∂xi ⎝ ρ Prt ∂xi ⎠ ∂xi (5) RS = n max / n (16)
In which, The Eq. (16) characterizes reliability of results, i.e. how far below
Ce KSGS KSGS the limit the simulations were finalized. Indirectly it characterizes the
εSGS = accumulated error. The higher is the value of Eq. (16), the lower is the
Δ (6)
error. On tending Rs to unity the error tends to maximal allowable
μSGS 2 value.
τij = −2 Sij + KSGS δij
ρ 3 (7)
where, Ck and Ce are set to 0.2 and 1.048 in this study. In addition the 4. Raction mechanisms
grid scale rate of stress tensor (Sij ) is defined as follows:
4.1. Skeletal reduction methods
1 ⎛ ∂u∼ ∂u∼j ⎞
Sij = ⎜ i + ⎟
2 ⎝ ∂xj ∂xi ⎠ (8) A skeletal mechanism is generated from the detailed model by
excluding all elementary reactions in which the excluded species
Furthermore, the µSGS is the sub-grid scale viscosity which based on appear as reacting partners. Inert gases, such as Ar, He, and N2, will
Renormalization Group Theory: appear as chemically insignificant, but these are needed in the
μsgs = μ [1 + H (x )]1/3 mechanism for temperature and collision effects. Some small radicals,
(9)
such as CH*, CH, and OH*, are useful as signatures for flame surface.
The function H(x) is defined as: Recently, this mechanism is increased research activities focused on
⎧ x; x > 0 natural gas, syngas, and biogas. Detailed mechanisms for these fuels
H (x ) = ⎨ usually involve a smaller number of species that can be identified using
⎩ 0; x ≤ 0 (10)
species sensitivity methods. The skeletal mechanism is suitable for
x is given by x = μs μsgs / μ3 − C , where C=100 and μs is given by: equivalence ration of 0.5–15, pressure of 1–15 atm as well as
temperature of higher than 600 K. The skeletal mechanisms presented
μs = ρ [Crng Vol1/3]2 S (11) in this work include 31 species and 188 reactions [24,25].
with Crng=0.157. Furthermore, a finite volume framework with a pure
second order central differencing scheme and a blended scheme Linear 4.2. GRI-Mech 3.0 raction mechanism
Upwind Stabilized Transport [39] are considered in this study. In
addition, the boundary conditions for turbulent characteristics are GRI-Mech 3.0 is an optimized mechanism designed to model
tabulated in Table 1. natural gas combustion, including no formation and reburn chemistry
and this reaction mechanism is a compilation of 325 elementary
3. Precision estimates chemical reactions and associated rate coefficient expressions and
thermochemical parameters for the 53 species involved in them. The
Estimating precision and error accumulation is necessary for large conditions for which GRI-Mech 3.0 was optimized, limited primarily by
scale simulations of complex gas dynamics in unsteady state flows availability of reliable optimization targets, are roughly temperature
[27,28]. Depending on spatial resolution and numerical solver used a from 1000 to 2500 K, pressure of lower than 10 atm, and equivalence
definite error occurs in integration at each time step. This error can be ratio from 0.1 to 5 for premixed systems. Furthermore, GRI-Mech has
expressed in absolute or relative values. Accumulation of error takes been optimized for methane and natural gas as fuel. As such it does
place for successive time steps. To this end, the following formulas are include reactions that are involved in the combustion of other hydro-
used that have been proposed by Smirinov et al. [27,28]. carbon constituents of natural gas [13].

⎛ ΔL ⎞k +1
S1 ≈ ⎜ ⎟ 5. Geometry and boundary condition
⎝ L1 ⎠ (12)
⎛ 1 ⎞k +1 The burner studied in this model consists of a straight nozzle placed
which in uniform grid it could be S1=⎜ N ⎟ . In the presence of several in a slight co-flow (see Fig. 1). The model set-up corresponds to the one
⎝ 1⎠
directions in integration the errors are being summed up [27,28]: studied by Couci et al. [32] and the temperature and composition
resulting from the non-premixed combustion in the burner setup have
3
also been experimentally investigated by Barlow and co-workers [33].
Serr = ∑ Si
i =1 (13) As it is evident from the Fig. 1, the symmetry boundary condition is
used for the center plane while velocity inlet condition is chosen for
The allowable value of total error after the solution is finalized
S max
inlet nozzle. Full details of the geometry is presented in Table 2.
should be defined by the user of the simulator. However, we presume it
The fuel gas consists of three species; CO, H2 and N2 which is fed
should be between 1% and 5%, because initial and boundary conditions
are usually not known with a higher accuracy. Then the following
Table 1
inequality should be satisfied [27,28]: boundary conditions for turbulent characteristics.
Serr⋅ n ≤ S max (14)
Name Location Value Unit
Where n is the number of time steps in Naviere Stokes equations
kinetic energy Inlet 0.128 m2/s2
integration as well as the maximum allowable number of time steps for
kinetic energy Intial value in computational 0.128 m2/s2
solving a problem for each code could be determined by [27,28]: domain

n max = (S max / Serr )2 (15) Turbulent dissipation Inlet 0.49 m2/s3

rate
There can be introduced another important characteristic for the
Turbulent dissipation Intial value in computational 13 m2/s3
results of supercomputer simulations. That is the ratio of the maximal rate domain
allowable number of time steps for the problem, and the actual number

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M. Mansourian, R. Kamali Acta Astronautica 134 (2017) 133–140

through the nozzle using an inlet velocity and temperature of 76 m/s

and 292 K respectively, while the co-flow (air) velocity outside of the
nozzle is 0.7 m/s. Furthermore, the Reynolds number for the jet is
approximately 16,700, based on the inlet velocity and the inner
diameter of the nozzle, indicating that the jet is fully turbulent. Full
details of the boundary conditions are indicated in Table 3. At the
nozzle exit, the fuel gas mixes with the co-flow, creating an unconfined
circular jet. A continuous reaction requires that the reactants and the
oxidizer be mixed at stoichiometric conditions. In this set-up, the
turbulent flow of the jet will effectively mix the fuel from the nozzle
with the co-flowing oxygen. In this burner the small recirculation zones
generated by the nozzle wall thickness provide the means to decelerate
hot product gas. Furthermore, the turbulent mixing in the outer parts
of the jet acts to accelerate fluid originating in the co-flow, and
incorporate it in the jet. This is commonly referred to as entrainment
and can be observed in the co-flow streamlines which bend towards the
jet downstream of the orifice.
The mass transport in the reacting jet is modeled by solving the
mass fractions of 53 species for GRI-3.0 mechanism and 31 species for
Skeletal mechanism. Under these circumstances, both the mixing and
the reaction processes in the jet are significantly influenced by the
turbulent nature of the flow. To account for the turbulence when
Fig. 1. Schematic of burner configuration. solving the flow field, the RNG-LES turbulence model is applied.
Taking advantage of the symmetry condition, half of geometry is
modeled three dimensionally using a cylindrical coordinate system.
Table 2
Full details of the geometry. Fig. 2 shows a schematic of grid structure that is used in this study.
The domain consists of 1.2e7 structured computational cells after
name Expression Value studying the results of grid independency. This observation is due to
inlet fuel and oxidizer, furthermore the grid is more dense around the
Pipe inner diameters (Di), mm – 4.58
Pipe thickness, mm – 0.88 inlet nozzle.

Pipe length (Pl), mm 10Di 45.8

6. Results and discussion
Geometry width, mm 50Di 229
Geometry height, mm Pl+120Di 595.4
6.1. Validation

Table 3 In this section, the validation of the present numerical method has
Full details of the boundary conditions. been investigated. To achieve this purpose, the numerical predictions
of the mass fraction of CO,CO2 , H2 O,H2, N2 , O2 as well as normalized
name Value unit
temperature and velocity distributions are shown in Fig. 3. In order to
Jet velocity 76 m s−1 compare various reaction mechanisms and experimental data [32,33].
Coflow velocity 0.7 m s−1 The results indicate that the GRI-3.0 mechanism is more accurate than
Skeletal mechanism in order to predict all combustion parameters.
Inlet temperature 292 K
Inlet volume fraction of CO 0.4 –
This is maybe because of the fact that the GRI-3.0 mechanism is able to
Inlet volume fraction of H2 0.3 – understand the local extinction; therefore, concerning the high accu-
Inlet volume fraction of N2 0.3 – racy of the GRI-3.0 mechanism results, this is considered as the basis
Inlet volume fraction of O2 (coflow) 0.21 – for all investigations available in the present research.
Inlet volume fraction of N2 (coflow) 0.79 –
After validating the numerical method, the effect of changing the
inlet velocity as well as the inlet temperature on the combustion

Fig. 2. Configuration of 3D cells at different locations of the computational domain.

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M. Mansourian, R. Kamali Acta Astronautica 134 (2017) 133–140

Fig. 3. Comparison between current numerical results and experimental data [32,33].

Fig. 4. Influence of variation in velocity inlet on various combustion behaviors.

137
M. Mansourian, R. Kamali
Fig. 5. Influence of variation in temperature inlet on various combustion parameters.
behavior is investigated. The results are described in the following
sections.
6.2. Effect of inlet velocity
In this section, the influences of changing the inlet velocity (30, 76
and 100 m s−1) on the combustion process are studied in terms of
complete or incomplete reaction, pollutant emissions as well as the
combustion chamber temperature and the results are shown in Fig. 4.
The figure shows the distribution of CO,CO2 , H2 O,H2, N2 and normal-
ized temperatures at centerline and z/d of 20 and 50. It is shown that
when the inlet velocity is increasing, the measure of CO is also
increased, which shows the bad effects of the inlet velocity increase.
The main reason to increase of CO emission is a reduction in
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Acta Astronautica 134 (2017) 133–140
temperature [40] which is shown in Fig. 4. The distribution of
temperature in the fuel and oxidizer nozzle demonstrates that the
maximum temperature is fairly decreasing as the inlet velocity
increases, which could be the reason of the appearance of incomplete
combustion. This is consistent with the numerical results of Mardani
et al. [41], Mousavi and Abolfazli-Esfahani [42] and also the experi-
mental results of Medwell et al. [43]. Furthermore, it is shown that with
inlet velocity increasing, the amount of CO2 production at first
increases and when it reaches its production maximum value its
amount starts to decrease. Therefore, inlet velocity increasing does
not have an effect on average CO2 production. In addition, the
distribution of hydrogen and oxygen in combustion chamber length
for different speeds entry of fuel and oxidizer show that the rise in the
inlet velocity increases the amount of hydrogen and oxygen mass
M. Mansourian, R. Kamali
fraction. It shows the great difference with complete combustion due to
changes in the stoichiometric process as well as reduction in the flow
residence time. Increase and decrease in the amount of water vapor in
the combustion chambers indicates approaching complete process and
getting far from complete combustion process respectively. According
to Fig. 4, it is clear that the increase in the inlet flow velocity in parts of
the chamber, increases the produced water vapor and in some parts
decreases produced water vapor. This is caused by the fact that an
increase in the inlet velocity decreases the necessary time for complete
reaction of fuel and oxidizer.
6.3. Effect of inlet temperature
In this section, the effects of changes in fuel and oxidizer inlet
temperature on combustion process behavior are investigated. To
achieve this purpose, five various inlet temperatures are chosen that
are lower than self-ignition temperature of methane-air combustion
such as 200, 300, 400, 500 and 600 K. Fig. 5 shows distributions of
CO,CO2 , H2, N2 , O2 mass fractions in Z-direction as well as centerline
temperature, normalized velocity at z/d of 20 and 50 for different
temperatures. As shown in Fig. 5, the amount of CO,H2, N2 , O2 mass
fractions decrease as the inlet temperature increases, which indicate
that the combustion is completed. Reduction in H2 mass fraction, as an
original fuel in the intended combustion process, shows that unburned
H2 is decreased and accordingly, the combustion is complete and more
fuel is incorporated in process. Furthermore, the mass fraction of CO2
grows by increasing the inlet temperature. As mentioned in the above
discussion, more complete combustion is achieved by increasing the
inlet temperature. The growth of the CO2 mass fractions shows the
validity of this claim. In addition, the normalized temperature and
velocity decrease as the inlet temperature increases.
7. Conclusion
In the present study the RNG-LES methodology in the Openfoam
package is used to investigate the behavior of a syngas round jet
burner. The simulation is conducted with various reaction kinetics
mechanisms such as Skeletal and GRI MECH-3 and the results are
compared with the available experimental data [32,33] under the same
conditions. Consequently, it was found that the GRI-3 reaction
mechanism has the slightest computational error with a higher
accuracy than skeletal mechanism by 3% (on average), therefore GRI
MECH-3 was considered as the reference reaction mechanism.
Following that, the results of changes in inlet velocity show that the
mass fraction of CO increases as the inlet velocity grows. Furthermore,
changes in the inlet velocity do not have an effect on the average
CO2 production, and the maximum temperature is fairly decreasing as
the inlet velocity increases. It should be noted that by increasing the
velocity from 30 to 76 m s−1, the changes in behavior of combustion are
more noticeable than the case with velocity increase of 76–100 m s−1.
In addition, the effect of inlet temperature was investigated, which is
reflected in the decrease of the amounts of CO,H2, N2 , O2 mass fractions
by up to 8% as the inlet temperature increases, meaning the combus-
tion is completed. Furthermore, the mass fraction of CO2 grows up to
8% by increasing the inlet temperature.
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