Project #1

AE/ME 6766
Dr. Seitzman

A Study of Equilibrium Combustion
Temperatures

1/16/2014
Marius Popescu





Table of Contents
I. Abstract.1
II. Introduction1
III. Methods..1
IV. Discussion..11
V. Conclusion.12

Marius Popescu Page 1 AE 6766 Spring 2014|Project #1
Terms and Symbols Used
= Fuel Equivalence Ratio
K =Kelvin
atm = Pressure in atmospheres (101.325 kPa)
T
f
= Flame Temperature in K
Abstract
GasEq was used to determine equilibrium values for various conditions to determine
what factors contribute to changes in efficiency or emissions. Higher pressures resulted
in higher combustion temperatures, and higher reactant temperatures consequently
also rose combustion temperature. Both propane and methane peak temperatures
were in the slightly rich range, at s of around 1.05. Constant pressure flame
temperatures were lower than constant volume temperatures. Higher pressures result
in both higher combustion temperatures and lower pollutant emissions. At pressures
and temperatures typical in gas turbine combustion, sensitivity analysis suggests that
linear increases in pressure resulted in less significant increase in combustion
temperatures compared to the decrease in emissions of most pollutants.
Introduction
This report outlines a preliminary study of flame temperatures of various fuels and conditions using
a chemical equilibrium solver, in this case primarily GasEq. This first part of the study was the difference
between methane and propane gas adiabatic constant pressure flame temperatures. Then further
analysis is done between propanes constant pressure temperatures and constant volume temperatures
while varying fuel equivalence ratios. Lastly, pressures and temperatures were varied as well for
propane in constant pressure adiabatic flames and this time the molar fractions of the products are
analyzed. Although the goal of this study is primarily to gain a general insight of trends in typical
combustion processes, it also provides the first clues to designing more efficient and less polluting
combustors. It is important to note, however, that this solver uses formulas based on equilibrium and
therefore neglect other effects and tell us nothing about the rates of the reaction, and therefore may be
off by many magnitudes on some quantities.
Methods
For this report GasEq is used to determine most of the properties of the flames. GasEq uses
Lagrangian multipliers to solve for the lowest Gibbs free energy of the products, curve fitted enthalpies
to get initial and final enthalpies to match, and atomic conservation equations to solve for the flame
temperatures. For the calculations done in this report, GasEq cannot determine anything about the rate
of the combustion, and molar fractions cannot be fully trusted, but flame temperatures are going to be
relatively close to actual, since it is mostly given by the energy balance for which it is solving for.
Marius Popescu Page 2 AE 6766 Spring 2014|Project #1
Results
Part 1: Analysis between Methane and Propane Flame Temperatures
Figures 1 and 2 show varying from 0.4 to 2.5 while keeping the reactants at 1atm and 298K for
methane and propane respectively.

Figure 1. Methane adiabatic flame temperature at constant pressure, reactants @ 298K and 1atm.
Not shown: Peak @ =1.035 and T
f
= 2233.3K.

Figure 2. Propane adiabatic flame temperature at constant pressure, reactants @ 298K & 1atm. Not
shown: Peak @ =1.046 and T
f
= 2277.8K.
1000
1200
1400
1600
1800
2000
2200
2400
0 0.5 1 1.5 2 2.5 3
F
l
a
m
e

T
e
m
p

(
K
)

Stoichiometry/Fuel Equivalence Ratio
1000
1200
1400
1600
1800
2000
2200
2400
0 0.5 1 1.5 2 2.5 3
F
l
a
m
e

T
e
m
p

(
K
)

Stoichiometry/Fuel Equivalence Ratio
Marius Popescu Page 3 AE 6766 Spring 2014|Project #1
Figure 3 shows the two graphs overlapped with in a logarithmic scale. This help visualize the
regions of fuel rich and fuel lean better.

Figure 3. Propane and Methane adiabatic temperatures. Horizontal axis in log
2
scale.
Part 2: Difference between Adiabatic Constant Volume and Constant Pressure Flame Temperatures
Figure 4 shows the same conditions for propane except for constant volume flame temperatures
and Figure 5 shows the two graphs overlapped with on a logarithmic scale.
1000
1200
1400
1600
1800
2000
2200
2400
0.4 0.8 1.6
F
l
a
m
e

T
e
m
p

(
K
)

Stoichiometry/Fuel Equivalence Ratio
Methane
Propane
Marius Popescu Page 4 AE 6766 Spring 2014|Project #1

Figure 4. Adiabatic flame temperatures at constant volume, Propane. Not shown: Peak @ =1.093,
T
f
= 2654.3 K, final pressure = 9.553 atm.

Figure 5. Adiabatic Flame Temperatures with varying logarithmically.
1000
1200
1400
1600
1800
2000
2200
2400
2600
2800
0 0.5 1 1.5 2 2.5 3
C
o
m
b
u
s
t
i
o
n

T
e
m
p

(
K
)

Stoichiometry/Fuel Equivalence Ratio
1000
1200
1400
1600
1800
2000
2200
2400
2600
2800
0.4 0.8 1.6
C
o
m
b
u
s
t
i
o
n

T
e
m
p

(
K
)

Stoichiometry/Fuel Equivalence Ratio
constant v
constant p
Marius Popescu Page 5 AE 6766 Spring 2014|Project #1
Part 3: Analysis of Propane Varying Initial Conditions
Figures 6, 7 and 8 show the major and minor species mole fractions of propane at constant pressure of 1
atm and final Temperature while varying Temperatures from 250 K to 850K, for a stoichiometry/fuel
equivalence ratio of 0.7, 1, and 1.4. Minor species were considered to be anything with a mole fraction
never reaching above 0.1. Species below 1ppb were not considered, except for Ammonia, and N
2
O is
ignored as it never reached more than NO
2
unless it is less than 1ppb .

Figure 6a. Major Species for = 0.7. Reactant temperature varied from 250K to 850K, pressure @ 1atm.

Figure 6b. Minor Species for = 0.7. Reactant temperature varied from 250K to 850K, pressure @ 1atm.
Mole fractions in log
10
scale.
0
0.02
0.04
0.06
0.08
0.1
0.12
200 300 400 500 600 700 800 900
M
o
l
e

F
r
a
c
t
i
o
n
s

Reactant Temp (K)
H2O
CO2
O2
1E-12
1E-11
1E-10
1E-09
1E-08
0.0000001
0.000001
0.00001
0.0001
0.001
0.01
0.1
1
200 400 600 800
M
o
l
e

F
r
a
c
t
i
o
n
s

Reactant Temp (K)
OH
H
O
H2
NO
NO2
NH3
CO
Marius Popescu Page 6 AE 6766 Spring 2014|Project #1

Figure 6c. Product Temperature for = 0.7

Figure 7a. Major Species for = 1. Reactant temperature varied from 250K to 850K, pressure @ 1atm.

Figure 7b. Minor Species for = 1. Reactant temperature varied from 250K to 850K, pressure @ 1atm.
Mole fractions in log
10
scale.
1700
1800
1900
2000
2100
2200
2300
200 300 400 500 600 700 800 900
P
r
o
d
u
c
t

T
e
m
p

(
K
)

0
0.02
0.04
0.06
0.08
0.1
0.12
0.14
0.16
200 300 400 500 600 700 800 900
M
o
l
e

F
r
a
c
t
i
o
n
s

Reactant Temp (K)
H2O
CO2
O2
CO
1E-09
1E-08
0.0000001
0.000001
0.00001
0.0001
0.001
0.01
0.1
200 300 400 500 600 700 800 900
M
o
l
e

F
r
a
c
t
i
o
n
s

Reactant Temp (K)
NO2
H
O
H2
NO
NO2
NH3
Marius Popescu Page 7 AE 6766 Spring 2014|Project #1

Figure 7c. Product Temperature for = 1

Figure 8a. Major Species for = 1.4. Reactant temperature varied from 250K to 850K, pressure @ 1atm.

Figure 8b. Minor Species for = 1.4. Reactant temperature varied from 250K to 850K, pressure @ 1atm.
Mole fractions in log
10
scale.
2200
2250
2300
2350
2400
2450
2500
2550
200 300 400 500 600 700 800 900
P
r
o
d
u
c
t

T
e
m
p

(
K
)

0
0.02
0.04
0.06
0.08
0.1
0.12
0.14
0.16
200 300 400 500 600 700 800 900
M
o
l
e

F
r
a
c
t
i
o
n
s

Reactant Temp (K)
H2O
CO2
CO
1E-11
1E-10
1E-09
1E-08
0.0000001
0.000001
0.00001
0.0001
0.001
0.01
0.1
200 300 400 500 600 700 800 900
M
o
l
e

F
r
a
c
t
i
o
n
s

Reactant Temp (K)
OH
H
O
H2
NO
NO2
NH3
O2
Marius Popescu Page 8 AE 6766 Spring 2014|Project #1


Figure 8c. Product Temperature for = 1.4
Figures 9, 10 and 11 show the major and minor species mole fractions of propane at constant
temperature of 800K and pressure varying from 0.1 to 40 atm varying exponentionally, for a
stoichiometry/fuel equivalence ratio of 0.7, 1, and 1.4 respectively.

Figure 9a. Major Species for = 0.7. Pressure varied from 0.1 to 40, initial Temp @ 800K.

Figure 9b. Minor Species for = 0.7. Pressure varied from 0.1 to 40, initial Temp @ 800K.
1900
2100
2300
2500
200 300 400 500 600 700 800 900
P
r
o
d
u
c
t

T
e
m
p

(
K
)

0.07
0.08
0.09
0.1
0.11
0.12
0.1 1 10 100
M
o
l
e

F
r
a
c
t
i
o
n

Pressure (atm)
H2O
CO2
1E-10
1E-09
1E-08
0.0000001
0.000001
0.00001
0.0001
0.001
0.01
0.1
0.1 1 10 100
M
o
l
e

F
r
a
c
t
i
o
n

Pressure (atm)
CO
OH
H2
NO
O3
NO2
Marius Popescu Page 9 AE 6766 Spring 2014|Project #1

Figure 9c. Product Temperature for = 0.7

Figure 10a. Major Species for = 1. Pressure varied from 0.1 to 40, initial Temp @ 800K.

Figure 10b. Minor Species for = 1. Pressure varied from 0.1 to 40, initial Temp @ 800K.
2180
2200
2220
2240
2260
2280
0.1 1 10 100
P
r
o
d
u
c
t

T
e
m
p

(
K
)

0.06
0.07
0.08
0.09
0.1
0.11
0.12
0.13
0.14
0.15
0.16
0.1 1 10 100
M
o
l
e

F
r
a
c
t
i
o
n

Pressure (atm)
H2O
CO2
0.0000001
0.000001
0.00001
0.0001
0.001
0.01
0.1
0.1 1 10 100
M
o
l
e

F
r
a
c
t
i
o
n

Pressure (atm)
CO
OH
H2
NO
NO2
Marius Popescu Page 10 AE 6766 Spring 2014|Project #1

Figure 10c. Product Temperature for = 1

Figure 11a. Major Species for = 1.4. Pressure varied from 0.1 to 40, initial Temp @ 800K.

Figure 11b. Major Species for = 1.4. Pressure varied from 0.1 to 40, initial Temp @ 800K.
2350
2400
2450
2500
2550
2600
2650
0.1 1 10 100
P
r
o
d
u
c
t

T
e
m
p

(
K
)

0
0.02
0.04
0.06
0.08
0.1
0.12
0.14
0.16
0.1 1 10 100
M
o
l
e

F
r
a
c
t
i
o
n

Pressure (atm)
H2O
CO2
1E-09
1E-08
0.0000001
0.000001
0.00001
0.0001
0.001
0.01
0.1
0.1 1 10 100
M
o
l
e

F
r
a
c
t
i
o
n

Pressure (atm)
CO
OH
H2
NO
NO2
Marius Popescu Page 11 AE 6766 Spring 2014|Project #1

Figure 11c. Product Temperature for = 1.4
Part 4: Jet-A Comparison
Using NASAs CEA, some properties of Jet-A at compressor exit (assumed to be 800K and 30 atm and
=1) were found and compared to propane.
T
f
NO CO H OH

Jet-A 1.025 2492K 0.0017 0.0192 0.0026 0.002
Propane 1.06 2635.5K 0.00301 0.02577 0.000643 0.00375

Discussion
From the first figures, Figure 1 and 2, we can see that difference in temperatures are only about 4%
between the two hydrocarbons. This is probably accounted by the fact that the products are similar and
that the ratio of carbon dioxide to water in the products is slightly higher for larger alkanes since the
ratio of carbon to hydrogen atoms slightly increase. Since carbon dioxide has a higher enthalpy of
formation this can lead to higher temperatures.
The large difference in temperatures between Figure 2 and 4 for the difference between adiabatic
constant pressure and constant volume flame temperatures, is likely because the pressure of the system
is allowed to increase. Higher pressures tend to result in higher temperatures because of less
dissociation and since no heat or work is done out of the system this work goes back into raising internal
energy.
Looking at varying initial conditions of propane on mole fractions of products and flame
temperatures, a few things can be inferred. If reducing NOx emissions is desired, burning rich works
better and raising pressures reduces NOx when burning rich but does the opposite effect when burning
lean, in general raising temperatures has a relatively strong effect on raising NOx emissions. Reducing
CO emissions is strongly correlated with burning leaner, once again raising pressures reduces these
emissions, but this is regardless of burning rich or lean. Hydrogen and Hydrogen products rise with
richer burns and higher temperatures, although more strongly correlated to higher temperatures than
other products.
2320
2340
2360
2380
2400
2420
2440
0.1 1 10 100
P
r
o
d
u
c
t

T
e
m
p

(
K
)

Marius Popescu Page 12 AE 6766 Spring 2014|Project #1
Conclusion
For most hydrocarbons it seems that burning slightly fuel rich produces the highest adiabatic flame
temperatures. Burning fuel rich also seems to produce generally less pollutants and generally higher
temperatures. If it were possible to burn rich at first and then the rest of the fuel in a lean environment,
this could result in burning of more of the fuel yet produce less pollutants overall since remaining CO
will burn off.
Sources
1. GasEqs Calculations Document
2. Determination of Pollutant Emissions Characteristics of General Electrics CF6-6 and CF6-50 Model
Engines by T.F. Lyon, W.J.Dodds, D.W. Bahr, March 1980, ADA088927.