FACULTY OF ENGINEERING

TECHNOLOGY

DEPARTMENT OF THERMO FLUIDS

Course: Turbulent Combustion

Course Code: 201700218

Assignment 2023-II

Jim Kok, Jesse Hofsteenge.

1 INTRODUCTION ____________________________________________________________________ 3

2 CANTERA __________________________________________________________________________ 4

3 ASSIGNMENT IIA: CHEMICAL EQUILIBRIUM ________________________________________ 5

4 ASSIGNMENT IIB: A LAMINAR FLAME ______________________________________________ 6

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 1 I N T R OD U CT I ON

In the course “Turbulent Combustion” the theory and modeling of flows of mixtures of multiple species
that have chemical, convective and diffusive interaction with each other, is discussed. In order to become
familiar with the material and the modeling of such turbulent flows, a turbulent flame will be predicted
with the use of computer simulation as a final assignment. In this assignment use needs to be made of
chemical reaction models and turbulence models.

In the course transport equations and models for chemical reaction are introduced, with application on
bi and multicomponent chemical systems. To master the theory, it is necessary to be able to apply it to
a practical situation. To this end the final assignment (3) will be on the numerical simulation of a
turbulent flame, stabilized on a specific burner design.

In this simulation choices need to be made for the modeling of chemistry and turbulence. This needs
some preparation with the use of computational tools available for the calculation of chemical
equilibrium and the properties of the chemistry when observed in a laminar flame.

The assignment 2a is an exercise in the calculation of chemical equilibrium. Investigated will be the
effect of steam and air/fuel ratio on the adiabatic flame temperature. The tool used will be part of the
software package CANTERA. The assignment 2b will be on the simulation of a freely propagating one
dimensional premixed laminar flame with a focus on blending hydrogen into natural gas.

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 2 CANTERA

The software package CANTERA is an assembly of several C++ codes. The codes use as an input some
thermo chemical databases, that need to be supplied separately. One of the exercises will be a tutorial
on the calculation of the chemical equilibrium temperature and composition of a gas mixture, on basis
of the initial condition, while keeping pressure constant. This is important information in the calculation
of the path of chemically reacting systems in a reactor or combustor.

CANTERA comprises a library of functions that can be called from Matlab or Python. The programming
details will not be described here.

Theory
The equilibrium temperature and composition of a gaseous mixture in a flame is determined by the local
air to fuel ratio. This ratio is called air factor λ or alternatively fuel equivalence ratio ε (they are each
other’s inverses). The air factor λ is defined as follows:

𝑚𝑎𝑖𝑟 /𝑚𝑡𝑜𝑡 𝑌𝑎𝑖𝑟

𝑚𝑓𝑢𝑒𝑙 /𝑚𝑡𝑜𝑡 𝑌𝑓𝑢𝑒𝑙
𝜆= = (1)
𝑚 /𝑚 𝑌
( 𝑎𝑖𝑟 𝑡𝑜𝑡 ) (𝑌 𝑎𝑖𝑟 )
𝑚𝑓𝑢𝑒𝑙 /𝑚𝑡𝑜𝑡 𝑠𝑡𝑜𝑖𝑐ℎ𝑖𝑜𝑚𝑒𝑡𝑟𝑖𝑐 𝑓𝑢𝑒𝑙 𝑠𝑡𝑜𝑖𝑐ℎ𝑖𝑜𝑚𝑒𝑡𝑟𝑖𝑐

with
𝑌𝑖 : mass fraction [𝑘𝑔/𝑘𝑔]
𝑚𝑖 : mass flow rate [𝑘𝑔/𝑠]

In some flames steam is injected, to improve the combustion properties and lower emission of Nitric
Oxides. The relative steam mass flow compared to the fuel mass flow is given by a parameter ω, defined
by:

𝑚𝑠𝑡𝑒𝑎𝑚
𝜔= (2)
𝑚𝑓𝑢𝑒𝑙

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 3 A SSI GN M E N T II A : C HE M IC A L E QU I LI B RI U M

The program ‘equilibrate’ in CANTERA calculates the chemical equilibrium of a gaseous mixture. To
this end the chemical system needs to be defined in terms of chemical species present and elements
involved. This information needs to be specified in a <XML> file, with regard to species, chemical
reactions and coefficients for polynomial expressions for cp. The latter coefficients are used to calculate
the cp and enthalpy and entropy of the mixture as a function of temperature and pressure. In this tutorial
a file will be used with data developed for the combustion of natural gas: GRI 3.0
(http://combustion.berkeley.edu/gri-mech/version30/text30.html). The mechanism contains data that
describe chemical reaction between 53 species involving 325 elementary chemical reactions. This
amount of detail allows the calculation of the formation of traces of toxic emission, like for example NO
or soot.

To calculate chemical equilibrium of a mixture, the initial conditions need to be defined. The initial
conditions are: the mass fractions of species present, the temperature at that composition, and the
thermodynamic constraints for chemical reaction to equilibrium. In general these constraints are that a
combination of 2 of the following variables are to be kept constant: pressure, volume, enthalpy, internal
energy or temperature.

The use of a computational script in Python allows to perform calculations of chemical equilibrium for
a series of different initial conditions, for example a range in fuel/air equivalence ratio.

Questions & exercises.

1. What equilibrium conditions are of application in a flame?

2. CANTERA calculations. You can refer to the provided jupyter notebook to get started.
a) Calculate the mole fractions of the reactants in fuel and air for 𝜔 = 0 and the following
series of values in : 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.2, 2.4, 2.6, 2.8.
b) Initiate “cantera.Solution” in such a way that it contains all cases calculated in (a). Initial
reactants are methane and air.
c) Perform the required calculations by means of CANTERA.
d) Repeat this process with 𝜔 = 3 and identical range in  as in step (a).

3. Analysis of the CANTERA results

a) Plot the adiabatic flame temperature as a function of .
b) What is the effect of the addition of steam on the adiabatic flame temperature?
c) Read in the plot the value of the air factor at which the maximum flame temperature is
reached for both dry and wet composition. What is the effect of the steam addition?
d) Plot the sum of the molar concentrations of NO and NO2 as a function of  for both values
of 𝜔. What is the trend that you observe? What is the effect of steam?
e) Industrial boilers are usually fired near lean stoichiometric conditions (4% residual O 2
concentration). The targeted NO + NO2 emission is of the order of 10 PPM (mole fraction
times 106). Please comment on the values you have computed for the equilibrium, is this
reached in these boilers?

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 4 A SSI GN M E N T II B : A LA M I NA R FL A M E

Blending hydrogen into natural gas is one of the important emerging trends in reducing carbon
emissions. This approach utilizes the existing gas pipelines and for up to 20% hydrogen blends, the
mixture can be directly used in most of existing energy conversion systems. In this exercise the Cantera
code will be used to calculate a laminar flame freely propagating through a mixture of reactants. The
fuel will be a 𝐶𝐻4 and 𝐻2 blend with reactants 𝑂2 and 𝑁2 . The pressure is 1 𝑎𝑡𝑚. The equations solved
are found in Poinsot & Veynante chapter 2. The equations are to be solved by Cantera.

Questions to be answered:

1. The lambda (“air factor” and the inverse of the equivalence ratio) of the given reactant species
inlet vector of pure methane as “𝐶𝐻4 : 1.0, 𝐻2 : 0.0, 𝑂2 : 2.4, 𝑁2 : 9.024” is larger than unity,
hence this flame is lean. Please verify this by computing the air factor. Are the 𝑂2 and 𝑁2 in
the volume fraction ratio of air 21% by volume of 𝑂2 ?

2. Using Cantera, compute the evolution of reactants through a 1D freely propagating flame.

3. Plot the evolution of temperature, density and mole fractions of 𝐶𝐻4 , 𝑂2 , 𝐻2 , 𝐻2 𝑂 and 𝐶𝑂2 as
a function of axial distance. Make note of laminar flame speed and flame thickness and specify
the location of the maximum temperature and the final temperature. Compare the final
temperature with the equilibrium temperature, that you calculate with “equilibrate”.

4. Gradually and while keeping the total inlet fuel mole count at 1.0, introduce more hydrogen in
20% increments into your fuel blend according to the following table. For each blend, calculate
the reactant species vector such that you maintain the same air factor as the pure methane
mixture in step 1.

𝑋𝐻2 /𝑋𝑓𝑢𝑒𝑙 0.0% 20% 40% 60% 80% 100%

𝐶𝐻4 1.0 0.8 0.6 0.4 0.2 0.0

𝐻2 0.0 0.2 0.4 0.6 0.8 1.0

5. Compute the flame thickness, laminar flame speed and flame temperature for each blend.
Compare and discuss the results by plotting these variables as a function of hydrogen
percentage present in the fuel.

6. What is the Lewis number unity assumption and where is it used in the performed
calculations? Compute the Lewis number, taking for the diffusion coefficient 5e-4 m2/s, at
initial and final conditions for the pure methane case and verify if it is near unity.

7. The Damkohler number gives the ratio between mixing of reactants and the chemical kinetic
time scale
𝑚𝑖𝑥𝑖𝑛𝑔 𝑡𝑖𝑚𝑒 𝑠𝑐𝑎𝑙𝑒 𝜏𝑚𝑖𝑥𝑖𝑛𝑔
𝐷𝑎 = = (3)
𝑐ℎ𝑒𝑚𝑖𝑐𝑎𝑙 𝑡𝑖𝑚𝑒𝑠𝑐𝑎𝑙𝑒 𝜏𝑐ℎ𝑒𝑚

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The kinetic time scale of the rate of change of CH4 as a function of distance in the flame can be
estimated using the flame thickness and laminar flame speed by:

𝐶𝐶𝐻4 𝛿𝐿
𝜏𝑐ℎ𝑒𝑚 = ≈ (4)
𝑑 𝑢 𝑓𝑙𝑎𝑚𝑒 𝑠𝑝𝑒𝑒𝑑
𝑑𝑡 (𝐶𝐶𝐻4 )

The mixing time scale can be estimated using the molecular diffusion coefficient (take 10^-5 m2/s)
and laminar flame speed by:

𝐷
𝜏𝑚𝑖𝑥𝑖𝑛𝑔 = (5)
𝑢2𝑓𝑙𝑎𝑚𝑒 𝑠𝑝𝑒𝑒𝑑

a) Verify the correlation given with a view to dimensional consistency.

b) Compute the Damkohler number for the fuel blends introduced in step 4 and plot this number
as a function of Hydrogen percentage present in the fuel.