[Type here]

Mini Thesis

Development of a Predictive Model for Laminar Burning

Velocities of Methane for Combustion in DI-CNG Engines.

Diese Arbeit wurde am Institut für Technische Verbrennung vorgelegt von:

Rahul Mohandasan Karuvingal
Matrikelnummer: 374654

Fakultätsinterner Betreuer:
Zweitprüfer:
Betreuender wissenschaftlicher Mitarbeiter:

Aachen, den 04/05/20

Erklärung zur selbständigen Erstellung der Arbeit
Ich versichere, dass ich die vorliegende Arbeit einschließlich aller beigefügter Materialien selbstständig
und ohne Benutzung anderer, als der angegebenen Hilfsmittel angefertigt habe. Alle Stellen, die
wörtlich oder sinngemäß aus veröffentlichten oder unveröffentlichten Werken entnommen sind, sind in
jedem Einzelfall unter Angabe der Quelle deutlich als solche kenntlich gemacht. Die Arbeit ist in
gleicher oder ähnlicher Form noch nicht als Prüfungsarbeit eingereicht worden.

Aachen, den 04/05/20 Unterschrift

Abstract

For internal combustion engine simulations, laminar burning velocity plays a significant role. This study
deals with development of a model for laminar burning velocity to carry out the engine simulation for a
DI-CNG engine with Methane as a fuel for combustion. The temperatures and pressures investigated in
this study are at a high range. For a CFD simulation which is used normally to calculate the laminar
burning velocity the computational time and effort is too large. The Flame Master software package is
used to carry out the simulation for a premixed unstretched combustion to calculate laminar burning
velocity using the existing detailed chemical mechanisms, GRI MECH 3.0 and Aramco Mechanism. In
this study efforts are put to check the existing approximation formulas with the simulation results to
understand the gap in the solution for calculating laminar burning velocity for pressures ranging from 40
to 90 bar. Investigation is carried out to check the applicable temperature and equivalence ratio ranges
at these high pressures. The fuel dealt in the study is methane. The updated parameters for the
asymptotic based approximation formula for methane is used to compare the values of laminar burning
velocities obtained from the simulations. Comparisons of results obtained from experiments, flame
master simulations, approximation formulas and power law formulas are plotted in order to give a clear
understanding. The final aim is to enable the use of the approximation formula and decrease the
computational time for simulations for the desired values of pressures and temperatures.

I
Table of Contents

Abbreviation.................................................................................................................................... III
Figure Directory.............................................................................................................................. IV
Table Directory................................................................................................................................ V
Attachments Directory..................................................................................................................... VI
1. Introduction............................................................................................................................... 1
2. Literature Review...................................................................................................................... 2
2.1 Laminar Burning Velocity............................................................................................................2
2.2 Experimental ways to calculate LBV...........................................................................................2
2.2.1 Bunsen Burner.......................................................................................................................... 3
2.2.2 Combustion Bomb..................................................................................................................... 3
2.3 Power law expression.................................................................................................................5
2.4 Asymptotics Based Approximation Formulae.............................................................................7
2.5 Flame Master Simulations..........................................................................................................8
3. Simulations and Model building.................................................................................................9
3.1 Building a Flame Master Simulation Model................................................................................9
3.1.1 Grid Study................................................................................................................................. 9
3.1.2 Phi Study................................................................................................................................. 10
3.1.3 Higher pressures and Temperatures Phi Study with GRI mechanism....................................11
3.1.4 Higher pressures and Temperatures Phi Study with Aaramco mechanism............................11
3.2 Modelling the Power Law expression with Gulder Models.......................................................11
3.3 Modelling the Asymptotics Based Approximation Formulae.....................................................12
4. Results.................................................................................................................................... 13
4.1 Grid study Results.....................................................................................................................13
4.2 Phi Study Results......................................................................................................................14
4.3 High Pressure High temperature simulations with equation models........................................16
4.4 Comparison with Different Mechanism.....................................................................................21
5. Conclusion.............................................................................................................................. 22
Bibliography................................................................................................................................... 23
Attachments................................................................................................................................... 24

II
Abbreviation
Abbreviation Description

DI Direct Injection

PFI Port Fuel Injection

CR Compression Ratio

NG Natural Gas

LBV Laminar Burning Velocity

SI Spark Ignition

AEM Asymptotic Equation Model

GEM Gulder Equation Model

III
Figure Directory

Figure 2-1: Bunsen Burner experimental setup.........................................................................................3

Figure 2-2: Combustion Bomb flame propagation.....................................................................................4
Figure 2-3: Schematic Representation of Experimental Set up -ITV RWTH.............................................4
Figure 4-1 : Graph Plot for the changes in LBV when Initialgridpoints is varied fom 70 to 200...............12
Figure 4-2:Graph Plot for the changes in LBV when Maxgridpoints are varied from 120 to 300............12
Figure 4-3:Graph plot of LBV values for comparison at 1atm 298k.........................................................13
Figure 4-4: Graph plot of LBV values for comparison at 1atm 298k........................................................14
Figure 4-5: Graph plot of LBV values for comparison at 5bar 298k.........................................................14
Figure 4-6: Graph plot of LBV values for comparison at 90bar................................................................15
Figure 4-7: Graph plot of LBV values for comparison at 80bar................................................................15
Figure 4-8:Graph plot of LBV values for comparison at 70bar.................................................................16
Figure 4-9: Graph plot of LBV values for comparison at 60bar................................................................16
Figure 4-10: Graph plot of LBV values for comparison at 50bar..............................................................17
Figure 4-11: Graph plot of LBV values for comparison at 40bar..............................................................17
Figure 4-12: Graph plot of LBV values for comparison at 30bar..............................................................18
Figure 4-13: Graph plot of LBV values for comparison at 20bar..............................................................18
Figure 4-14: Graph plot of LBV values for comparison at 10bar..............................................................19
Figure 4-15: Graph plot of LBV values for comparison at phi = 0.80.......................................................19
Figure 4-16: Graph plot of LBV values for comparison at phi = 1.00.......................................................20
Figure 4-17: Graph plot of LBV values for comparison with different Mechanisms.................................20

IV
 Table Directory

Table 2-1: Values of the Gulder constants used for Methane....................................................................5

Table 2-2: Values of the constants for asymptotic formula........................................................................6
Table 4-1: Experimental Values of LBV...................................................................................................13

V
Attachments Directory

Attachment 1 : Python Program for Gulder Equation Model....................................................................23

Attachment 2 : Python Program for Asymptotic equation model.............................................................24
Attachment 3 : Flame Master Input file for GRI Mechanism....................................................................25
Attachment 4 : ITV_NEW_JOB.sh #job submission script.......................................................................26
Attachment 5 : Run.sh #Main shell script connecting all the other files to run the simulation.................27
Attachment 6 :Directory.sh # creating different files and setting up the input file for simulation..............28
Attachment 7 : grab_LBV.sh #shell script to grab the output files...........................................................29
Attachment 8 :grab.sh #shell script to grab the values of LBV and make a file for plotting.....................30

VI
1. Introduction

The recent production with the bifuel vehicles are with the natural gas (NG) and gasoline. The supply
of fuel is via port fuel injection (PFI). The volumetric efficiency is reduced significantly when gaseous
fuel is injected in the intake port and this gives us a lesser torque as compared to gasoline. To
overcome the reduction in volumetric efficiency direct injection (DI) of natural gas can be used to
supply fuel. This enhances the in-cylinder flow, mixing and combustion process which improves the
efficiency and hence the performance.
The existing challenges regarding market acceptance and widespread adoption of dual-fuel NG-
gasoline vehicle applications includes practical concerns such as loss of cargo volume and payload
due to the NG storage tank, extended NG refueling times and performance degradation when the
vehicle runs out of natural gas. The higher knock resistance of NG compared to gasoline could
enable improved engine efficiency especially at high engine loads. The advantages of NG DI over
NG PFI has been studied by different researchers and the results showed significant improvements
in torque with NG DI configuration. It could also achieve 5% reduction in specific fuel consumption
compared to the gasoline baseline. Inorder to carry out the research further and to improve the
engine efficiency various engine simulations are to be carried out. The laminar burning velocity
(LBV) plays an important role in different combustion models for engine simulations.
The LBV has been a parameter of extensive research. Analytical correlations that allow it to be
calculated have been developed and are used in engine simulations. They are usually preferred to
detailed chemical kinetic models for saving computational time. Therefore, there is a need of having
a formulation that provides the value of LBV as accurate as possible. However, many previous
empirical correlations have been based on a limited set of experimental measurements, which have
been often carried out over a limited range of operating conditions. Thus, it can result in low
accuracy and usability. In this study, the purpose is to compare the asymptotics based
approximation formulae with the existing power law formulae to calculate the LBV for premixed
combustion at higher pressures and temperatures. The idea is to make simulations for these higher
pressures and temperatures with the Flame Master software. Then compare both the formulae
based results and the simulation results. This makes the calculations for obtaining LBV for the
engine simulations easier and reduces the time consumption for computation with flame master
simulation.

1
2. Literature Review

2.1 Laminar Burning Velocity

In a SI engine power is generated by the expansion of the gaseous products generated by

combustion. The pressure is exerted on the piston by these gaseous products. Ideally fuel is
supposed to burn instantaneously such that the process of combustion is completed when the piston
reaches the top dead center at the end of the compression stroke. In the actual world it takes a finite
time for the fuels to combust necessitating the spark ignition before the end of compression stroke.
Premixed combustion requires that the fuel and oxidizer species be completely mixed before
combustion can take place. The premixing occurs only at sufficiently low temperatures. The
combustion reactions are considered frozen at these conditions. The chain-breaking mechanism that
drives the reaction chain in hydrogen and hydrocarbon oxidation is unable to compete with the effect
of three-body chain- breaking reactions. This state is metastable as a sufficiently strong heat source
can increase the temperature above the threshold and initiate combustion. After the fuel and oxidizer
species are mixed homogeneously a heat source is supplied. A flame front can propagate through
the mixture. The gas behind the flame front is called the burned gas. This gas approaches chemical
equilibrium. The premixed gas in front of the flame remains unburned and is referred as unburned
gas. The state of both burned and unburned gas exists concurrently in the system. They are just
separated by the flame front which is used in the calculation of LBV.
LBV is a fundamental measurement describing how a planar flame propagates into quiescent
unburned mixture ahead of the flame at a specified pressure and temperature. LBV is defined as the
unstretched flame displacement speed with respect to the unburnt mixture. It is also described as
one of the most important quantities characterizing a fuel. A fuel with a high LBV is expected to show
faster combustion in an engine.  [2]
LBV can be calculated experimentally, mathematically and by simulations. The process of
combustion in an engine is very complicated to be modelled and simulated. The numerical
simulation of technical combustion processes prepares the occurrence of turbulent flows and
complex chemical processes which are indeed a lot to process and calculate. It is therefore the need
to construct models to minimize the high demand for computing time and storage capacity. For
engine simulations various combustion models rely on the LBV as the physical quantity describing
the progress of chemical reactions, diffusion and heat conduction. With respect to computational
time needed for CFD, the calculation of the laminar burning velocities using a detailed chemical
mechanism is replaced by incorporation of an approximation formula, based on rate – ratio
asymptotic, or by empirically obtained correlations, like power law correlations.

2.2 Experimental ways to calculate LBV

The two examples for calculating LBV for a premixed flame are
 Bunsen Burner.
 Combustion Bomb.

2
 2.2.1 Bunsen Burner

The classical device to generate a laminar premixed flame is the Bunsen burner. The device has a
small orifice through which the gaseous fuel from the fuel supply enters. It has a mixing chamber to
generate a premixed gas where the velocity of the fuel jet entering may be varied and mixing of air
can be optimized. The figure shows the device used for the measurement of LBV. The calculations
for which is not included in this study.

Figure 2- 1: Bunsen Burner experimental setup

2.2.2 Combustion Bomb

In this setup up a flame is initiated by a central spark. Spherical propagation of a flame then takes
place which may optically be detected through quartz windows and the flame propogation velocity
ⅆrf
may be recorded. Now the flame front is not stationary. If the radial flow velocities are defined
ⅆt
positive in inward direction, the velocity of the front must be substracted from these in the mass flow
balance through the flame front.

ⅆ rf ⅆr
(
ρu ν u−
ⅆt) (
=ρb ν b− f
ⅆt )

3
At the flame front the kinematic balance between propagation velocity,flow velocity and burning
velocity with respect to the unburnt mixture is

ⅆrf
=v u+ s L ,u
ⅆt

Similarly, the kinematic balance with respect to the burnt gas is

ⅆrf
=v b+ s L ,b
ⅆt

The figure below gives us an idea of the flame propogation in a combustion bomb.

Figure 2- 2: Combustion Bomb flame propagation.

The experimental data obtained to validate the study uses the combustion bomb combined with an
optical Schlieren cinematography setup. This method is used to acquire burning velocities at
elevated pressures and temperatures. The following figure shows a schematic representation of the
experimental setup.

Figure 2-3: Schematic Representation of Experimental Set up -ITV RWTH

4
The location of the spherically propagating flame is imaged using a dual- field lens Schlieren
arrangement. A high-speed camera is used to capture the image and overexposure of the camera
from the flame radiation is prevented by an optical filter. A detailed study of the experimental
procedure is not a part of this study.

5
2.3 Power law expression

The LBV can be calculated by one of the following different approaches. The first method is to use
the Metghalchi and Keck correlation, given by

sl =B m+ B 2 ( ϕ−ϕ m )2
ref

where ϕ is the equivalence ratio and Bm , B2 and ϕ m are user-supplied constants appropriate for the
fuel and oxidizer used in the simulation.
The second method is to use the Gulder(1984) correlation, given by

sl =ω ϕη exp [−ξ ( ϕ−1.075 )2 ]

ref

Where ω , η and ξ are user-supplied constants appropriate for the fuel and oxidizer used in the
simulation.
For both the Metghalchi and Gulder methods, once the reference LBV is calculated at the rederence
pressure and temperature, the LBV is adjusted for the actual pressure and temperature using the
following equation:
γ β
Tu P
sl=s l ref
[ ][ ]
Tu
ref
Pref
( 1−2.1Y dil )

Where T uis the unburned temperature , T u is the reference unburned temperature, P is the
ref

pressure, Pref is the reference pressure, Y dil is the mass fraction of dilution species.

The temperature and pressure exponents are defined as

γ =a+m ( ϕ−1 )
and

β=a+m ( ϕ−1 )
respectively.

Fuel Methane
ω 0.422
η 0.15
ξ 5.18
sl_temp_a 2
sl_pres_a -0.5
sl_temp_m -0.8
sl_pres_m 0.22
Tu_ref [K] 298
Table 2-1: Values of the Gulder constants used for Methane.
P_ref [pascal] 101325

6
7
2.4 Asymptotics Based Approximation Formulae

The approximation formula first introduced by Göttgens to calculate the laminar burning velocity ¿ ¿)
uses an algebraic expression based on rate-ratio asymptotics [1]. It is given by
n
T u T b −T 0
Sl=Y
m
F ,u
0
F exp (−G ∕ T ) 0
[
T T b −T u ]
Here, for simplicity, the so called inner layer temperature T 0 is considered as a variable independent
of the equivalence ratio ϕ and only dependent on pressure p
−1
p
T 0=−E ln ( )B
T u is the temperature in the unburnt. The adiabatic flame temperature T b is obtained from
T b=a T u +b+cϕ +ⅆ ϕ2 +ⅇ ϕ3

The dependence on equivalence ratios appear through the fuel mass fraction Y F ,u . The assumptions
made during the asymptotic analysis limit the formula to lean and stoichiometric flames. Fuel specific
coefficients a , b , c , ⅆ , ⅇ , B , E , F ,G , m∧n were published by Göttgens for methane. In this study
the values of the coefficients are considered from the coefficents of approximation formula for
Methane [1] under the table present study. The values are listed as under:

Fuel Methane
B [bar] 3.46E+08
E [K] 18891.2
F [cm/s] 1054.6
G [K] -663
m 0.29
n 2.474
a 0.655
b[K] 989
c[K] -437.4
Table 2-2: Values of the constants for asymptotic formula
d[K] 3384.9
e[K] -1934

8
2.5 Flame Master Simulations

Building a combustion model for simulation includes detailed chemical kinetics with complicated
transport phenomena. As the number of chemical species and the geometric complexity of the
computational domain increases the modelling of such systems gets more difficult and time
consuming to solve in the largest super computers. Due to the analytical nature of the approximation
or the correlation formulas, the results are obtained faster with respect to time in calculating the
burning velocities compared to detailed flame simulations. In this study Flame Master Software is
used to get the results of premixed methane fuel. The idea is to validate the simulation results with
the experimental results and then check the performance of the approximation formulas for the
higher pressures and higher temperatures.
Flame Master is a comprehensive tool for numerical modeling of combustion processes. Multiple
configurations are supported as well as the use of complex chemical kinetic mechanisms. The
application consists of two main programs, ScanMan and Flame Master. ScanMan is a program for
preprocessing a chemical kinetic mechanism, connecting it with necessary thermo data, and
performing some checks of consistency. Flame Master is the main program that formulates the
conservation equations for the selected configuation and solves them using appropriate solving
algorithms.

9
3. Simulations and Model building

The idea in this study is to create an appropriate Flame Master simulation for Methane fuel with a
pressure range from 1 to 90 bar and a temperature range from 300k to 950k and acquire the LBV
values from the simulations. The simulation values are to be validated for 1atm pressure at 298K,
1atm pressure at 373K and 5bar pressure at 373K with the experimental values. Comparing these
values to the values obtained from the experiment leads to a simulation input file that can be
dependent on for the higher-pressure range. Once the simulation results are obtained it has to be
compared to the two equation models for the LBV. Both the power law with gulder constants and the
asymtotics based approximation formula models are built using python. The aim of the study is to
check if the formula-based model can be used to calculate LBV for higher pressures and
temperatures as experiments and simulations take a lot of effort and cost. The fuel for Combustion in
this study is Methane and it is used for the DI-CNG engines.

3.1 Building a Flame Master Simulation Model

For a Flame Master Simulation, the general work flow is as follows:

 Convert the required thermodynamic data and transport properties into a Binary file using
CreateBinFile.
 Compile a chemical-kinetic mechanism using ScanMan.
 Create an Input file with appropriate grid and numerical settings and supported
configurations of combustion with all necessary parameters.
 Check if the simulation needs a start solution depending on the type of simulation. Use of the
result file from the previous run is optimum for the start profile.
 Run the Flame Master Simulation.
 The created Output files contain all the necessary information. In this study emphasis is
given to the values of LBV obtained from the output file.

Choosing a mechanism file appropriate for the simulation is also a necessary aspect to reaching an
accurate result. Two different mechanism files for Methane were used for this study.
 GriMech3.0 [4]
 AramcoMech3.0 [5]
The configuration selected for the simulation is of Premixed combustion Unstretched configuration.
To setup the simulation environment various studies were carried out to understand the effects on
different settings. The two studies influencing the simulation are:
 Grid Study
 Phi Study

3.1.1 Grid Study

Creating a Flame Master input file includes understanding the numerical grid settings. The grid study
was performed to test the changes in the results with the changes in the following values in input file:
 DeltaNewGrid
 Initialgridpoints
 Maxgridpoints

10
DeltaNewGrid sets the number of Newton iterations before a new grid is generated. Initialgridpoints
determines whether or not a equidistant initial grid is generated. In cases where the initial grid points
are less than the grids in the start solution the grid in the start solution is used. This allows to go to a
larger number of grid points while starting with the grid of the start solution. Maxgridpoints sets the
maximum number of grid points when generating a new grid.
Understanding the effects of the above parameters is important as it affects the computational time
for the simulation and the precision of the calculated value of LBV. To understand each parameter
three types of shell scripts where written to get the values for each simulation.
 At first, the value of DeltaNewGrid was varied from 5 to 45 with Initialgridpoints being at 89
and maxgridpoints being at 139.
 Second, DeltaNewGrid was kept as 25 initialgridpoints varied from 71 to 200 and
maxgridpoints was kept as 200.
 Third, DeltaNewGrid was kept as 25 inititalgridpoints as 89 and maxgridpoints varied from
125 to 300.
The RWTH ITV cluster system was used with Linux interface for carrying out the simulation.
Shellscripts enables to automate the process of simulation as the number of simulations to be
carried out are more. The changes to the input files are done with the help of shell scripts. Shell
scripts and input files can be found in the attachments.

3.1.2 Phi Study

Phi is the fuel air equivalence ratio. It is the ratio of fuel air ratio in the unburnt side to that of a
stoichiometric mixture. Stoichiometric mixture requires that the ratio of the number of moles of fuel
and oxidizer in the unburnt mixture is equal to the ratio of the stoichiometric coefficients. The
stoichiometric coefficients are the numbers we use to make sure our equation is balanced. In simple
words a mixture of fuel air is called stoichiometric when both fuel and oxygen are entirely consumed
when combustion is completed. The fuel air equivalence ratio determines the measure for anti-
pollution and performance of an engine combustion. If the value of Phi is 1 then the mixture is called
stoichiometric mixture. If phi is greater than 1 then the mixture is called rich which means the mixture
has more fuel and phi less than 1 then the mixture is called lean which means the mixture has
excess of oxygen.
The range for the phi study was from 0.5 to 1.5 with the grid settings being
 DeltaNewGrid = 25
 Initialgridpoints = 89
 Maxgridpoints = 139
From the grid study it was learnt that the Maxgridpoints can be increased to get a more precise
solution with the simulation, but it takes a lot of time for the computational process. Since in this
study the purpose was to find the range of Phi to be used for the further simulations at high
pressures and temperatures the use of smaller grids was effective with respect to the time.
For this study the value of phi was incremented with 0.01 as step in order to get a precise variation
in the solution and then compare it with the experimental results. A shell script in Linux was written
for the same purpose as to create the input files for the Flame Master simulation and to automate
the process as far as possible. A separate shell script was used to grab the values of the LBV from
the output file. This file was used for plotting. Python programming was used to plot the graphs and
the results.

11
Once the results were obtained efforts were put in understanding the changes in result with
increasing the Maxgridpoints and the initial gridpoints. After analysing these results, the actual
simulation input model file was finalised to carry out with the simulations for the Higher temperatures
and pressures.

3.1.3 Higher pressures and Temperatures Phi Study with GRI mechanism

The mechanism used for the simulation was GRImech3.0. The input file required for the simulation
with the required conditions were finalised and the grid settings that were used were:
 DeltaNewgrid = 25
 Initialgridpoints = 89
 Maxgridpoints = 2500/ 2700
To carry out the simulations it was required to understand the number of simulations required.
The pressure range for the simulation was from 1 to 90 bar and the unburnt temperature
range was from 300 to 950 K. The increment of the pressure step was supposed to be 10 %
of the pressure for the start solution required for the flame master simulation. The output file
from the simulation was to be used as the start profile for the next simulation. Keeping all
this requirement the calculations for estimating the number of simulations were made. The
total number of simulations to be carried out were 37747 and the estimated time for the over
all simulations were nearly 37 days. The time estimation sheet can be found in the
attachments with this study.

The following shell scripts were created to run the simulations in a semi-automated process:
 Run.sh: main shell script to start the process of creating a file system and to call appropriate
shell scripts at the time interval specified to run the simulation.
 directory.sh: this shell script enables to create different directories for a pressure and
temperature. Also sorts the files needed for the simulation.
 Itv_new_job.sh: to submit the jobs to the different nodes in the ITV computer system.
 grab.sh: grabs the output files from the simulation results and places it separately in a
directory.
 grab_LBV.sh: grabs the value of LBV from the separately stored output files.
 FlameMaster.input: Main input file which gets modified and pasted in the different directories
to run the simulation according to the shell scripts.
Each of these scripts and files can be found in the attachments.

3.1.4 Higher pressures and Temperatures Phi Study with Aaramco

mechanism

Aaramco mechanism are very detailed mechanism and it takes a lot of time for the simulations to be
carried out with these mechanisms. One simulation would take approximately 20 hours which is a lot
of time with high computing power. In this study it was possible to do the simulation for 80 bar
pressure at 600 k due to time considerations. Carrying out the other simulations could be the further
developments in this study.

3.2 Modelling the Power Law expression with Gulder Models.

12
The equations from the chapter 2 for power law expressions have been used in Python
programming to model the Power law expressions with the Gulder Constants. Refer Table 2-1 for
the constants. The program has been written for Python and can be found in the attachments of this
study. The program has a special way of maintaining the file system so that it can be used for
plotting with the plot program written to plot the files derived from simulations and the formula
models. The file name for the program is gulder.py. The pressure range is from 1 to 100 bar,
temperature varies from 400 to 1000K .and phi ranges from 0.7 to 1.4. These values can be easily
changed by changing the variables in the program.

3.3 Modelling the Asymptotics Based Approximation Formulae

Refering to chapter 2 section 2.4 the equations are used to program in Python to obtain the values of
LBV using the approximation-based formula. Table 2-2 has all the values of the constants used in
the program to model the equation. The values of LBV is saved as a text file for the convenience of
plotting them by using the plot program written in python. The pressure ranges from 1 to 100 bar,
temperature ranges from 400 to 1000k and phi ranges from 0.7 to 1.4. The individual values are also
changed according to the experimental values to validate the program. The file name for the
program is asymptotic.py. The program can be found in the attachment section of the report.

13
4. Results

4.1 Grid study Results

 The Laminar Burning velocity (cm/sec) at pressure 1bar and temperature 298K with changes
in the initial grid points can be observed from the following graph.

Figure 4-4 : Graph Plot for the changes in LBV when Initialgridpoints is varied fom 70 to 200

 The Laminar Burning velocity (cm/sec) at pressure 1bar and temperature 298K with changes
in the maximum grid points can be observed from the following graph.

Figure 4-5:Graph Plot for the changes in LBV when Maxgridpoints are varied from 120 to 300

14
4.2 Phi Study Results

 Experimental results for validating the simulation are given in the following table.

Phi SL Experiment at SL Experiment at SL Experiment at

298K and 1 373K and 1 373K and 5
atm atm bar Pressure
Pressure Pressure

0.7 15.84 24.49 12.4

0.8 24.04 36.05 19.64

0.9 29.91 43.86 25.36

1 34.18 49.46 28.48

1.1 35.97 50.68 29.77

1.2 32.85 47.71 26.09

1.3 25.55 38.22 17.33

1.36 21.5 31.43 13.6

Table 4-3: Experimental Values of LBV

 The LBV values obtained from the simulation for Pressure 1atm and temperature 298K are
plotted along with the values of equation models and the experimental resutls.

Figure 4-6:Graph plot of LBV values for comparison at 1atm 298k

15
 The LBV values obtained from the simulation for Pressure 1atm and temperature 373K are
plotted along with the values of equation models and the experimental resutls.

Figure 4- 7: Graph plot of LBV values for comparison at 1atm 298k

 The LBV values obtained from the simulation for Pressure 5bar and temperature 373K are
plotted along with the values of equation models and the experimental resutls.

Figure 4-8: Graph plot of LBV values for comparison at 5bar 298k

16
4.3 High Pressure High temperature simulations with equation models
The following results are plotted for the High Pressures ranging from 90 bar to 10 bar and High
temperatures ranging from 400k to 900 k. using GRI Mech 3.0 Mechanism.
 The LBV values obtained from the simulation for Pressure 90 bar are plotted along with the
values of equation models (EM).

Figure 4- 9: Graph plot of LBV values for comparison at 90bar

 The LBV values obtained from the simulation for Pressure 80 bar are plotted along with the
values of equation models(EM).

Figure 4-10: Graph plot of LBV values for comparison at 80bar

17
 The LBV values obtained from the simulation for Pressure 70 bar are plotted along with the
values of equation models (EM).

Figure 4- 11:Graph plot of LBV values for comparison at 70bar

 The LBV values obtained from the simulation for Pressure 60 bar are plotted along with the
values of equation models (EM).

Figure 4-12: Graph plot of LBV values for comparison at 60bar

18
 The LBV values obtained from the simulation for Pressure 50 bar are plotted along with the
values of equation models (EM).

Figure 4-13: Graph plot of LBV values for comparison at 50bar

 The LBV values obtained from the simulation for Pressure 40 bar are plotted along with the
values of equation models (EM).

Figure 4-14: Graph plot of LBV values for comparison at 40bar

19
 The LBV values obtained from the simulation for Pressure 30 bar are plotted along with the
values of equation models (EM).

Figure 4-15: Graph plot of LBV values for comparison at 30bar

 The LBV values obtained from the simulation for Pressure 20 bar are plotted along with the
values of equation models (EM).

Figure 4-16: Graph plot of LBV values for comparison at 20bar

 The LBV values obtained from the simulation for Pressure 10 bar are plotted along with the

20
 values of equation models (EM).

Figure 4-17: Graph plot of LBV values for comparison at 10bar

 The LBV values at Phi= 0.80 compared with the simulation results and equations models
(EM) at different temperatures.

Figure 4- 18: Graph plot of LBV values for comparison at phi = 0.80

 The LBV values at Phi= 1.00 compared with the simulation results and equations models
(EM) at different temperatures.

21
 Figure 4- 19: Graph plot of LBV values for comparison at phi = 1.00

4.4 Comparison with Different Mechanism

Using the Aramco Mechanism for 80 bar Pressure at 600 k the graph was plotted to compare
between the GRI mechanism simulations and the equation models for the same pressure and
temperature.

Figure 4-20: Graph plot of LBV values for comparison with different Mechanisms

22
5. Conclusion

 From the Grid study the role of parameters DeltaNewGrid and Initial grid points doesn’t
affect the simulation and can be kept at default 25 and 89 respectively.
 The larger the Maximum grid points the better is the solution. The computational time
increase with the increase in the Maximum grid points. Decision must be made considering
the computational time and the role of discretization error for the flame master simulation. In
this study for the case of premixed methane fuel maximum grid points from 2500 to 2700
has been used for the GRI mechanism.
 Comparing the results of Phi study from the simulation using GRI mechanism and the
experiments are satisfactory and hence the simulation results stands validated. There is a
scope for improving the simulation results as to match it with the experimental results. Using
Aramco mechanism could help in getting a very close value to the experimental value.
 Simulations with Aramco mechanisms consume a lot of time and a lot of memory for
computation. In future studies this should be accounted for and the proper use of start
solutions and grid settings can enable in reducing the time of simulation.
 For Higher Pressures and temperatures, the Asymptotic equation model gives a higher value
as compared to the simulation results and the Gulder equation model gives very less value.
 The constants Asymptotic based approximation formula must be reworked to fit the curve
according to the simulation results.
 The Simulation takes a long time and a lot of computational effort to find out the values of
Laminar Burning Velocity [LBV]. This time and efforts can be saved if the Asymptotic based
formula is reworked to fit the curve and the results can be obtained in very less time to carry
out the engine simulation.
 With the simulation that is carried out for Aramco mechanism and GRI mechanism the
asymptotic based formula gives results closer to both the simulations and is better than the
Power law expression with Gulder constants.

23
Bibliography
[1] Hesse, R., Beeckmann, J., Wantz, K., and Pitsch, H., “Laminar Burning Velocity of Market Type
Gasoline Surrogates as a Performance Indicator in Internal Combustion Engines,” SAE Technical Paper
2018-01-1667, 2018, doi:10.4271/2018-01-1667.

[2] R.Cracknell,B.Head,S.Remmert,Y.Wu,A.Prakash,M.Luebbers,“Laminar burning velocity as a fuel

characteristic: Impact on vehicle performance” link: https://doi.org/10.1533/9781782421849.4.149  

[3] Beeckmann, J., Hesse, R., Bejot, F., Xu, N. et al., "Assessment of the Approximation Formula for the
Calculation of Methane/Air Laminar Burning Velocities Used in Engine Combustion Models," SAE
Technical Paper 2017-24-0007, 2017, doi:10.4271/2017-24-0007.

[4] Smith G. P., Golden D. M., Frenklach M., Moriarty N. W., Eiteneer B., Goldenberg M., Bowman C. T.,
Hanson R. K., Song S., Gardiner W. C. J., Lissianski V. V. und Qin Z., „GRI-Mech3.0,” 30 Juli 1999. [Online].
Available: http://www.me.berkeley.edu/gri_mech/.

[5] Cai L. und Pitsch H., „Optimized chemical mechansim for combustion of gasoline surrogate fuels,”
Combustion and Flame, pp. 1623-1637, 2015.

[6] H.Pitsch, R.Seiser, B. Varatharajan “ A Guide to FlameMaster”

[7] H.Pitsch “ Creating a Flamelet library for the Steady Flamelet Model or the Flamelet/Progress
variable Approach.”

[8] N.Peters RWTH Aachen “Fifteen lectures on Laminar and Turbulent Combustion”

24
Attachments
Attachment 1 : Python Program for Gulder Equation Model

# Program to calculate the Laminar Burning Velocity using Gulder Equation

import numpy as np
import math
# defining the values of constants
w = 0.4220 #sl_gulder_omega
n = 0.150 #sl_gulder_eta
E = 5.18 #sl_gulder_xi
at = 2.00 #sl_temp_a
ap = -0.50 #sl_pres_a
mt = -0.8 #sl_temp_m
mp = 0.22 #sl_pres_m
vf = 1
vo2 = 2
Wf = 16.043
Wo2 = 32
Yo2u = 0.232
Turef = 298.0
Pref = 101325.0 #reference pressure in pascal
# Stoichiometric mass ratio v
v = (vf * Wo2)/(vo2 * Wf)
#p= 1.01325
for p in range(10,100,10):
pressure = str(p) +" bar "
print ( pressure )
#Tu = 298
for Tu in range(400,1000,100):
temperature = str(Tu) + " k the values for LBV are "
print(temperature)
#Creating a new file to save the values of phi and Lbv for a particular pressure and temperature
Ppas = p*100000 # converting pressure into pascal
filename = "Gulder_"+str(p)+"_"+str(Tu)+".txt"
edfile = open(filename ,"w+")
for phi in np.arange(0.7,1.4,0.05):
# Mass Fraction of the Fuel Yfu
Yfu = (phi * Yo2u)/v
EN = -E * math.pow(phi - 1.075,2) # a component needed to calculate Slref
#reference Laminar Burning velocity by Gulder correlation
Slref = w * math.pow(phi,n) * math.exp(EN)
G = (at +( mt * (phi - 1))) #gamma
B = (ap +(mp * (phi - 1))) #Beta
#Calculating the laminar burning velocity with the Gulder Equation
Sl = Slref * math.pow((Tu/Turef),G) * math.pow(((Ppas)/Pref),B) * (1 - (2.1 * Yfu)) #LBV in m/s
Slconv = Sl * 100 # LBV in cm/s
combi = Slconv,phi
print (combi)
edfile.write("%.2f %.2f\n"%combi)
edfile.close

25
Attachment 2 : Python Program for Asymptotic equation model

# Program to calculate the Laminar Burning Velocity using Asymptotics Based Approximation Formula
import numpy as np
import math
# defining the values of constants
B = 3.458e6
E = 18891.2
F = 1054.6
G = -663.0
m = 0.290
n = 2.474
a = 0.655
b = 989.0
c = -437.4
d = 3384.9
e = -1934.0
vf = 1
vo2 = 2
Wf = 16.043
Wo2 = 32
Yo2u = 0.232
# Stoichiometric mass ratio v
v = (vf * Wo2)/(vo2 * Wf)
for p in range(10,100,10):
#Calculating the inner Layer Temperature
To = -E*math.pow(math.log((p)/B),-1)
for Tu in range(400,1000,100):
#Creating a new file to save the values of phi and Lbv for a particular pressure and temperature
filename = "EM_"+str(p)+"_"+str(Tu)+".txt"
edfile = open(filename ,"w+")
for phi in np.arange(0.7,1.4,0.05):
# Mass Fraction of the Fuel Yfu
Yfu = (phi * Yo2u)/v
#Adiabatic flame temperature
Tb = a*Tu + b + c*phi + d*phi*phi + e*phi*phi*phi
#Calculating the laminar burning velocity with the asymptotic equation
Sl = (math.pow(Yfu , m) * F * math.exp(-G/To) * Tu * math.pow( Tb - To , n))/(To * math.pow(Tb - Tu ,
n))
combi = Sl,phi
edfile.write("%.2f %.2f\n"%combi)
edfile.close

26
Attachment 3 : Flame Master Input file for GRI Mechanism

############
# Numerics #
############
#### Newton solver ####
UseNumericalJac is TRUE
UseSecondOrdJac is TRUE
UseModifiedNewton = TRUE
DampFlag = TRUE
LambdaMin = 1.0e-6
MaxIter = 5000
TolRes = 1.0e-20
TolDy = 1e-9
#### grid ####
DeltaNewGrid = 25
OneSolutionOneGrid = TRUE
initialgridpoints = 89
maxgridpoints = 2700
q = -0.25
R = 60
########################
# Sensitivity Analysis #
########################
ReactionFluxAnal is TRUE
SensObjAll is TRUE
#######
# I/O #
#######
WriteEverySolution = TRUE
#PrintMolarFractions is TRUE
AdditionalOutput is TRUE
OutputPath is ./Output
StartProfilesFile is ./changeplease
#############
# Chemistry #
#############
MechanismFile is grimech30.dat.pre
globalReaction is CH4 + 2O2 == CO2 + 2H2O;
fuel is CH4
oxidizer is o2
#########
# Flame #
#########
Flame is UnstretchedPremixed
ExactBackward is TRUE
phi = 1.00
pressure = changepressuree5
ComputeWithRadiation is FALSE
Thermodiffusion is TRUE
# Use a simpler transport model
#TransModel is MonoAtomic
# Note that the computation of the thermal conductivity
# still requires a transport model

27
ConstantLewisNumber is False
#LewisNumberFile is LewisNumberOne
#ComputeWithRadiation is TRUE
#######################
# Boundary conditions #
#######################
#ConstMassFlux is TRUE
#MassFlux = 0.3
Unburnt Side {
dirichlet {
t = changetemperature
}
}
Attachment 4 : ITV_NEW_JOB.sh #job submission script

#!/bin/zsh
## Job name and files
#SBATCH --job-name=flame_test_sbatch
## OUTPUT AND ERROR
#SBATCH -o job.%j.out
#SBATCH -o job.%j.out
#SBATCH --export=NONE
#SBATCH --account='itv'
#SBATCH --partition='ih'
#SBATCH -C 'westmere'
## Request the number of nodes
#SBATCH --nodes=1 # number of nodes
## Set tasks per node
#SBATCH --tasks-per-node=2 # NOTE new machine has 48 core per node
## Set cpus per task (multiple tasks for hyperthreading)
#SBATCH --cpus-per-task=1
## memory per cpu
##SBATCH --mem-per-cpu=7600
## do not share nodes
##SBATCH --exclusive
## OPTIONAL
#SBATCH --time=04:00:00
########## END OF SLURM INSTRUCTION ###########
##!!! DO NOT PLACE SHELL VARIABLES ABOVE!!!####
module purge; module load DEVELOP DEPRECATED
module load intel
module load intelmpi/2018.3.222
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/itv/compile_centos7/lib/sundials/2.7.0_intel19.0_intel
mpi_2018_mkl/Install_DIR/lib/
source /home/ol753946/codes/FlameMaster/Bin/bin/Source.zsh
## #executable name (e.g. arts_cf)
exe='/home/ol753946/codes/FlameMaster/Bin/bin/FlameMan'
### executable arguments
args=''
date
$exe $args
Date

28
Attachment 5 : Run.sh #Main shell script connecting all the other files to run the simulation.

#!/bin/zsh
source /home/ol753946/codes/FlameMaster/Bin/bin/Source.zsh
for p in $(seq 10 1 20)
do
for t in $(seq 300 50 950)
do
mkdir Phi_Study_"$p"bar_"$t"
cp ~/MiniThesis/PhiStudy/FlameMaster.input
~/MiniThesis/PhiStudy/Phi_Study_"$p"bar_"$t"/FlameMaster.input
cp ~/MiniThesis/PhiStudy/itv_new_job.sh
~/MiniThesis/PhiStudy/Phi_Study_"$p"bar_"$t"/itv_new_job.sh
cp ~/MiniThesis/PhiStudy/directory.sh ~/MiniThesis/PhiStudy/Phi_Study_"$p"bar_"$t"/directory.sh
cp ~/MiniThesis/PhiStudy/grab_LBV.sh ~/MiniThesis/PhiStudy/Phi_Study_"$p"bar_"$t"/grab_LBV.sh
cp ~/MiniThesis/PhiStudy/grab.sh ~/MiniThesis/PhiStudy/Phi_Study_"$p"bar_"$t"/grab.sh
cp ~/MiniThesis/PhiStudy/delete.sh ~/MiniThesis/PhiStudy/Phi_Study_"$p"bar_"$t"/delete.sh
cd Phi_Study_"$p"bar_"$t"
sed -i -e "s/changepressure/$p/g" FlameMaster.input
sed -i -e "s/changetemperature/$t/g" FlameMaster.input
sed -i -e "s/changepressure/$p/g" directory.sh
sed -i -e "s/changetemperature/$t/g" directory.sh
sed -i -e "s/changepressure/$p/g" grab_LBV.sh
sed -i -e "s/changetemperature/$t/g" grab_LBV.sh
sed -i -e "s/changepressure/$p/g" grab.sh
sed -i -e "s/changetemperature/$t/g" grab.sh
sed -i -e "s/changepressure/$p/g" delete.sh
./directory.sh
sleep 2000
./grab_LBV.sh
sleep 20
cd Output
files=(*(ND.))
counter=$(echo $#files)
if [ "$counter" -lt 31 ]
then
sleep 100
fi
cp * ~/MiniThesis/PhiStudy/Output
cd ..
./grab_LBV.sh
./grab.sh
./delete.sh
cd ..
done
cp ~/MiniThesis/PhiStudy/Phi_Study_"$p"bar_650/Output/* ~/MiniThesis/PhiStudy/Output
done

29
Attachment 6 :Directory.sh # creating different files and setting up the input file for simulation

#!/bin/zsh
source /home/ol753946/codes/FlameMaster/Bin/bin/Source.zsh
for a in $(seq 50 5 95)
do
mkdir Phichangepressurebar_0."$a"
cp ~/MiniThesis/PhiStudy/Output/00"$a"
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_0."$
a"/00"$a"
cp ~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/FlameMaster.input
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_0."$
a"/FlameMaster.input
cp ~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/itv_new_job.sh
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_0."$
a"/itv_new_job.sh
cd Phichangepressurebar_0."$a"
mkdir Output
sed -i -e "s/phi = .*/phi = 0.$a/" FlameMaster.input
sed -i -e "s/changeplease/00$a/" FlameMaster.input
sbatch itv_new_job.sh
cd ..
done
for x in $(seq 0 5 5)
do
mkdir Phichangepressurebar_1.0"$x"
cp ~/MiniThesis/PhiStudy/Output/010"$x"
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_1.0"
$x"/010"$x"
cp ~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/FlameMaster.input
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_1.0"
$x"/FlameMaster.input
cp ~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/itv_new_job.sh
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_1.0"
$x"/itv_new_job.sh
cd Phichangepressurebar_1.0"$x"
mkdir Output
sed -i -e "s/phi = .*/phi = 1.0$x/" FlameMaster.input
sed -i -e "s/changeplease/010$x/" FlameMaster.input
sbatch itv_new_job.sh
cd ..
done
for y in $(seq 10 5 95 )
do
mkdir Phichangepressurebar_1."$y"
cp ~/MiniThesis/PhiStudy/Output/01"$y"
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_1."$
y"/01"$y"
cp ~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/FlameMaster.input
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_1."$
y"/FlameMaster.input
cp ~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/itv_new_job.sh
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_1."$
y"/itv_new_job.sh

30
cd Phichangepressurebar_1."$y"
mkdir Output
sed -i -e "s/phi = .*/phi = 1.$y /" FlameMaster.input
sed -i -e "s/changeplease/01$y/" FlameMaster.input
sbatch itv_new_job.sh
cd ..
done
mkdir Phichangepressurebar_2.00
cp ~/MiniThesis/PhiStudy/Output/0200
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_2.00
/0200
cp ~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/FlameMaster.input
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_2.00
/FlameMaster.input
cp ~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/itv_new_job.sh
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Phichangepressurebar_2.00
/itv_new_job.sh
cd Phichangepressurebar_2.00
mkdir Output
sed -i -e "s/phi = .*/phi = 2.00 /" FlameMaster.input
sed -i -e "s/changeplease/0200/" FlameMaster.input
sbatch itv_new_job.sh
cd ..

Attachment 7 : grab_LBV.sh #shell script to grab the output files

#!/bin/zsh
source /home/ol753946/codes/FlameMaster/Bin/bin/Source.zsh
mkdir Output
for a in $(seq 50 5 95)
do
cd Phichangepressurebar_0."$a"
cp Output/CH4_pchangepressure_0phi0_"$a"00tu0changetemperature
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Output/CH4_pchangepress
ure_0phi0_"$a"00tu0changetemperature
cd ..
mv Output/CH4_pchangepressure_0phi0_"$a"00tu0changetemperature Output/00"$a"
done
for x in $(seq 0 5 5)
do
cd Phichangepressurebar_1.0"$x"
cp Output/CH4_pchangepressure_0phi1_0"$x"00tu0changetemperature
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Output/CH4_pchangepress
ure_0phi1_0"$x"00tu0changetemperature
cd ..
mv Output/CH4_pchangepressure_0phi1_0"$x"00tu0changetemperature Output/010"$x"
done
for y in $(seq 10 5 95 )
do
cd Phichangepressurebar_1."$y"
cp Output/CH4_pchangepressure_0phi1_"$y"00tu0changetemperature
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Output/CH4_pchangepress
ure_0phi1_"$y"00tu0changetemperature
cd ..

31
mv Output/CH4_pchangepressure_0phi1_"$y"00tu0changetemperature Output/01"$y"
done
cd Phichangepressurebar_2.00
cp Output/CH4_pchangepressure_0phi2_0000tu0changetemperature
~/MiniThesis/PhiStudy/Phi_Study_changepressurebar_changetemperature/Output/CH4_pchangepress
ure_0phi2_0000tu0changetemperature
cd ..
mv Output/CH4_pchangepressure_0phi2_0000tu0changetemperature Output/0200

Attachment 8 :grab.sh #shell script to grab the values of LBV and make a file for plotting

#!/bin/zsh

source /home/ol753946/codes/FlameMaster/Bin/bin/Source.zsh
for i in $(seq 50 5 200 )
do
if [ $i -lt 100 ];
then
grep -a 'burningVelocity' Output/00"$i" |cut -d' ' -f3 |tr -d '\n'
echo " 0.$i"
else
grep -a 'burningVelocity' Output/0"$i" |cut -d' ' -f3 |tr -d '\n'
echo " $i*0.01 "
fi
done > LBV_changepressurebar_changetemperature.txt

32