AS5640 : Combustion Explosion Detonation

Assignment Report
February 4, 2015
Athul P G : [AE11B039]
Undergraduate Student, Department of Aerospace Engineering,
Indian Institute of Technology, Madras,
Chennai, India

Contents
1 Question 1
1.1 Combustion of H2 in air . . . . . . . . . . . . . . . . . . . .
1.1.1 Using Average Cp . . . . . . . . . . . . . . . . . . . .
1.1.2 Using CEA Software, Variable Cp , No Dissociation .
1.1.3 Using CEA Software, Variable Cp, With Dissociation
1.1.4 Summary . . . . . . . . . . . . . . . . . . . . . . . .
1.2 Combustion of H2 in pure Oxygen . . . . . . . . . . . . . . .
1.2.1 Using Average Cp . . . . . . . . . . . . . . . . . . . .
1.2.2 Using CEA Software,Variable Cp , No Dissociation .
1.2.3 Using CEA Software, Variable Cp, With Dissociation
1.2.4 Summary . . . . . . . . . . . . . . . . . . . . . . . .

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2 Question 2
2.1 Part A . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.2 Part B . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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3 Acknowledgement

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List of Figures
1
2
3

Adiabatic Flame Temperature . . . . . . . . . . . . . . . . . . . . . . . .

Mole Fraction of CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Mole Fraction of NO . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

12
13
13

Question 1

1.1
1.1.1

Combustion of H2 in air
Using Average Cp

Consider the combustion of H2 in air according to the following equation.





79
1
79
1
O2 + N2 H2 O +
O2 + N2
H2 +
2
21
2
42
For = 0.55 the equation becomes




79
1 0.55
79
1
O2 + N2 0.55H2 O +
O2 + N2
0.55H2 +
2
21
2
42
or


1
79
79
0.55H2 +
O2 + N2 0.55H2 O + 0.225O2 + N2
2
21
42

(1)

(2)

(3)

Since we consider constant pressure combustion, we can write

Hreactants = Hproducts
where the enthalpy of a species i per unit mole is defined as
Z T0
o
Cp (T )dT
hi = hf +

(4)

(5)

Using the above definition we can write





Z T0
Z T0
1
o
o
0.55 hf H2 +
Cp H2 (T )dT +
hf O2 +
Cp O2 (T )dT
2
298.15
298.15




Z T0
Z Tf
1 79
o
o
hf N2 +
+
Cp N2 (T )dT = 0.55 hf H2 O +
Cp H2 O (T )dT
2 21
298.15
298.15




Z Tf
Z Tf
79
o
o
hf N2 +
Cp N2 (T )dT
+0.225 hf O2 +
Cp O2 (T )dT +
42
298.15
298.15

(6)

(7)
(8)

where T0 is the initial temperature of the reactants and Tf is the adiabatic flame
temperature. Since the reactants are initially at 298.15K we can simplify the equations
as

1


0.55 hf o H2 + +
hf o O2 +
2


Z Tf


1 79
o
o
+
hf N2 + = 0.55 hf H2 O +
Cp H2 O (T )dT
2 21
298.15




Z Tf
Z Tf
79
o
o
+0.225 hf O2 +
Cp O2 (T )dT +
hf N2 +
Cp N2 (T )dT
42
298.15
298.15

(9)
(10)
(11)

Assuming Cp is a constant average value Cp we can take it out of the integral and
write the equation as

1


0.55 hf o H2 + +
hf o O2 +
(12)
2
3





1 79
hf o N2 + = 0.55 hf o H2 O + CpH2 O (Tf 298.15)
(13)
2 21

79


(14)
+0.225 hf o O2 + CpO2 (Tf 298.15) +
hf o N2 + CpN2 (Tf 298.15)
42
Since enthalpies of formation of H2 ,O2 , and N2 are zero , we can simplify the equation
further as


0 = 0.55 hf o H2 O + CpH2 O (Tf 298.15)
(15)
+

+0.225 (CpO2 (Tf 298.15)) +

or
Tf =

79
(CpN2 (Tf 298.15))
42

0.55hf o H2 O
0.55CpH2 O + 0.225CpO2 +

79
CpN2
42

+ 298.15

(16)
(17)

Using hf o H2 O = 241845kJ/kmol, CpH2 O = 40kJ/kmolK, CpO2 = 35kJ/kmolK,

CpN2 = 33kJ/kmolK,we get
Tf =

1.1.2

0.55 241845
+ 298.15
0.55 40 + 0.225 35 + 79
33
42

(18)

Tf = 1446.65 + 298.15

(19)

Tf = 1744.80K

(20)

Using CEA Software, Variable Cp , No Dissociation

The input file to solve for the adibatic flame temperature using CEA considering dussociation is as follows.:
Code
prob case=ABCD5933
phi=0.55
reac
fuel H2
oxid O2
oxid N2
output short
output trace= 1e-5
only N2 H2O O2
end

hp patm=1

wt%= 100.0 t,k= 298.15

wt%= 23.3 t,k= 298.15
wt%= 76.7 t,k= 298.15

The output file is given below :

Code

NASA-GLENN CHEMICAL EQUILIBRIUM PROGRAM CEA2, FEBRUARY 5, 2004

BY BONNIE MCBRIDE AND SANFORD GORDON
REFS: NASA RP-1311, PART I, 1994 AND NASA RP-1311, PART II, 1996

prob case=ABCD5933
phi=0.55
reac
fuel H2
oxid O2
oxid N2
output short
output trace= 1e-5
only N2 H2O O2
end

hp patm=1

wt%= 100.0 t,k= 298.15

wt%= 23.3 t,k= 298.15
wt%= 76.7 t,k= 298.15

THERMODYNAMIC EQUILIBRIUM COMBUSTION PROPERTIES AT ASSIGNED

PRESSURES
CASE = ABCD5933
REACTANT
FUEL
OXIDANT
OXIDANT
O/F=

WT FRACTION
SEE NOTE
1.0000000
0.2330000
0.7670000

H2
O2
N2

61.93276

%FUEL=

1.588998

ENERGY
KJ/KG-MOL
0.000
0.000
0.000

R,EQ.RATIO= 0.550000

TEMP
K
298.150
298.150
298.150

PHI,EQ.RATIO= 0.550000

THERMODYNAMIC PROPERTIES
P, BAR
T, K
RHO, KG/CU M
H, KJ/KG
U, KJ/KG
G, KJ/KG
S, KJ/KGK

1.0132
1748.63
1.8315-1
0.00000
-553.23
-17119.4
9.7902

M, 1/n
26.280
dLV/dLPt
-1.00000
dLV/dLTp
1.0000
Cp, KJ/KGK
1.4681
GAMMAs
1.2747
SON VEL,M/SEC
839.8
MOLE FRACTIONS
H2O

2.0715-1

NOTE. WEIGHT FRACTION OF FUEL IN TOTAL FUELS AND OF OXIDANT IN TOTAL OXIDANTS

Tf = 1748.63K

(21)

1.1.3

Using CEA Software, Variable Cp, With Dissociation

The input file to solve for the adibatic flame temperature using CEA is as follows:
Code
prob case=WERT7123
phi=0.55
reac
fuel H2
oxid O2
oxid N2
output short
output trace= 1e-5
only H N2 H2 NO
end

hp patm=1

wt%= 100.0 t,k= 298.15

wt%= 23.3 t,k= 298.15
wt%= 76.7 t,k= 298.15

NO2

OH

H2O

O2

The output file is given below :

Code

NASA-GLENN CHEMICAL EQUILIBRIUM PROGRAM CEA2, FEBRUARY 5, 2004

BY BONNIE MCBRIDE AND SANFORD GORDON
REFS: NASA RP-1311, PART I, 1994 AND NASA RP-1311, PART II, 1996

prob case=WERT7123
phi=0.55
reac
fuel H2
oxid O2
oxid N2
output short
output trace= 1e-5
only H N2 H2 NO
end

hp patm=1

wt%= 100.0 t,k= 298.15

wt%= 23.3 t,k= 298.15
wt%= 76.7 t,k= 298.15

NO2

OH

H2O

O2

THERMODYNAMIC EQUILIBRIUM COMBUSTION PROPERTIES AT ASSIGNED

PRESSURES
CASE = WERT7123
REACTANT
FUEL
OXIDANT
OXIDANT
O/F=

WT FRACTION
SEE NOTE
1.0000000
0.2330000
0.7670000

H2
O2
N2

61.93276

%FUEL=

1.588998

ENERGY
KJ/KG-MOL
0.000
0.000
0.000

R,EQ.RATIO= 0.550000

THERMODYNAMIC PROPERTIES

TEMP
K
298.150
298.150
298.150

PHI,EQ.RATIO= 0.550000

P, BAR
T, K
RHO, KG/CU M
H, KJ/KG
U, KJ/KG
G, KJ/KG
S, KJ/KGK

1.0132
1740.95
1.8393-1
0.00000
-550.90
-17045.7
9.7910

M, 1/n
26.275
dLV/dLPt
-1.00005
dLV/dLTp
1.0021
Cp, KJ/KGK
1.5209
GAMMAs
1.2640
SON VEL,M/SEC
834.5
MOLE FRACTIONS
H2O

2.0678-1

NOTE. WEIGHT FRACTION OF FUEL IN TOTAL FUELS AND OF OXIDANT IN TOTAL OXIDANTS

Tf = 1740.95K
1.1.4

(22)

Summary

The adiabatic flame temperature calculated using various assumptions are summarised
in the table below
Constant Cp
1744.80 K

Variable Cp
1748.63 K

With Dissociation Accounted For

1740.95 K

Comments : We observe that all the approaches give very close answers. This is
becuase the constant CP used was at 1000K roughly close to the midpoint of 298K and
1700 K. The variable CP calculation also gives value. The temperatures are not high
enough for dissociation reactions to be have a substantial effect on the energetics of
the reaction and hence the AFT does not change drastically even when dissociation is
considered.

1.2
1.2.1

Combustion of H2 in pure Oxygen

Using Average Cp


0 = 0.55 hf o H2 O + CpH2 O (Tf 298.15)

(23)

+0.225 (CpO2 (Tf 298.15))

(24)

Tf =

0.55hf H2 O
+ 298.15
0.55CpH2 O + 0.225CpO2
7

(25)

Using hf o H2 O = 241845kJ/kmol, CpH2 O = 40kJ/kmolK, CpO2 = 35kJ/kmolK,we

get
Tf =

0.55 241845
+ 298.15
0.55 40 + 0.225 35
Tf = 4452.38 + 298.15

(26)
(27)

Tf = 4750.54K
1.2.2

(28)

Using CEA Software,Variable Cp , No Dissociation

The input file to solve for the adibatic flame temperature using CEA is as follows:
Code
prob case=BCDE3085
phi=0.55
reac
fuel H2
oxid O2
output short
output trace= 1e-5
only H2O O2
end

hp patm=1

wt%= 100.0 t,k= 298.15

wt%= 100.0 t,k= 298.15

The output file is given below :

Code

NASA-GLENN CHEMICAL EQUILIBRIUM PROGRAM CEA2, FEBRUARY 5, 2004

BY BONNIE MCBRIDE AND SANFORD GORDON
REFS: NASA RP-1311, PART I, 1994 AND NASA RP-1311, PART II, 1996

prob case=BCDE3085
phi=0.55
reac
fuel H2
oxid O2
output short
output trace= 1e-5
only H2O O2
end

hp patm=1

wt%= 100.0 t,k= 298.15

wt%= 100.0 t,k= 298.15

THERMODYNAMIC EQUILIBRIUM COMBUSTION PROPERTIES AT ASSIGNED

PRESSURES
CASE = BCDE3085
REACTANT

WT FRACTION
SEE NOTE

ENERGY
KJ/KG-MOL

TEMP
K

FUEL
OXIDANT
O/F=

H2
O2

14.43033

1.0000000
1.0000000
%FUEL=

6.480742

R,EQ.RATIO= 0.550000

0.000
0.000

298.150
298.150

PHI,EQ.RATIO= 0.550000

THERMODYNAMIC PROPERTIES
P, BAR
1.0132
T, K
3988.35
RHO, KG/CU M
6.7451-2
H, KJ/KG
0.00000
U, KJ/KG
-1502.20
G, KJ/KG
-55339.5
S, KJ/KGK
13.8753
M, 1/n
22.075
dLV/dLPt
-1.00000
dLV/dLTp
1.0000
Cp, KJ/KGK
2.4548
GAMMAs
1.1812
SON VEL,M/SEC
1332.1
MOLE FRACTIONS
H2O

7.0968-1

NOTE. WEIGHT FRACTION OF FUEL IN TOTAL FUELS AND OF OXIDANT IN TOTAL OXIDANTS

Tf = 3988.35K
1.2.3

Using CEA Software, Variable Cp, With Dissociation

The input file to solve for the adibatic flame temperature using CEA is as follows:
Code
prob case=QWSE6821
phi=0.55
reac
fuel H2
oxid O2
output short
output trace= 1e-5
only H H2O O O3
end

hp patm=1

wt%= 100.0 t,k= 298.15

wt%= 100.0 t,k= 298.15

H2

O2

HO2

OH

The output file is given below :

9

(29)

Code

NASA-GLENN CHEMICAL EQUILIBRIUM PROGRAM CEA2, FEBRUARY 5, 2004

BY BONNIE MCBRIDE AND SANFORD GORDON
REFS: NASA RP-1311, PART I, 1994 AND NASA RP-1311, PART II, 1996

prob case=QWSE6821
phi=0.55
reac
fuel H2
oxid O2
output short
output trace= 1e-5
only H H2O O O3
end

hp patm=1

wt%= 100.0 t,k= 298.15

wt%= 100.0 t,k= 298.15

H2

O2

HO2

OH

THERMODYNAMIC EQUILIBRIUM COMBUSTION PROPERTIES AT ASSIGNED

PRESSURES
CASE = QWSE6821
REACTANT
FUEL
OXIDANT
O/F=

WT FRACTION
SEE NOTE
1.0000000
1.0000000

H2
O2

14.43033

%FUEL=

6.480742

ENERGY
KJ/KG-MOL
0.000
0.000

R,EQ.RATIO= 0.550000

TEMP
K
298.150
298.150

PHI,EQ.RATIO= 0.550000

THERMODYNAMIC PROPERTIES
P, BAR
1.0132
T, K
2944.18
RHO, KG/CU M
8.2925-2
H, KJ/KG
0.00000
U, KJ/KG
-1221.88
G, KJ/KG
-41509.6
S, KJ/KGK
14.0989
M, 1/n
20.034
dLV/dLPt
-1.04193
dLV/dLTp
1.8854
Cp, KJ/KGK
10.1996
GAMMAs
1.1145
SON VEL,M/SEC
1166.9
MOLE FRACTIONS
HO2
H2O

9.9293-5
5.3050-1

NOTE. WEIGHT FRACTION OF FUEL IN TOTAL FUELS AND OF OXIDANT IN TOTAL OXIDANTS

10

Tf = 2944.18K
1.2.4

(30)

Summary

The adiabatic flame temperature calculated using various assumptions are summarised
in the table below
Constant Cp
4750.54 K

Variable Cp
3988.35 K

With Dissociation Accounted For

2944.18 K

Comments : We note that a constant CP assumption gave us a high AFT of 4750K

while a variable CP calculation using CEA evaluated the AFT as 3988 K , about 700
K lower. With dissociation included the AFT drops almost another 1000 K to 2944K.
Hence to predict the AFT of this reaction, dissociation needs to be considered.

11

Question 2

We consider 1-butene as the fuel and air(Oxygen and Nitrogen) as the oxidiser. The
input file to solve for the adibatic flame temperature and product species mole fractions
using CEA is as follows:
Code

prob case=NJ425769 hp patm=1

phi=0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2
reac
fuel C4H8,1-butene
wt%= 100.0 t,k= 298.15
oxid O2
wt%= 23.3 t,k= 298.15
oxid N2
wt%= 76.7 t,k= 298.15
output short
output trace= 1e-5
only C4H8,1-butene CO CO2 H N H2 N2 H2O NO NO2 O O2 OH
end

The output file is not presented as the plots already show the data.
The plots of adiabatic flame temperature, mole fraction of CO and mole fraction
of NO as functions of the equivalence ratio is plotted below. The mole fraction of
N O2 was less than the trace limit of 1E 5 set in the CEA program for all
equivalence ratios. Hence N O2 concentration as a function of equivalence ratio
is not plotted.

Figure 1: Adiabatic Flame Temperature

12

Figure 2: Mole Fraction of CO

Figure 3: Mole Fraction of NO

2.1

Part A

The maximum adiabatic flame temperature is 2332.45 K which is seen to occur at an

equivalence ratio of 1.1.
Explanation : As the equivalence ratio is increased towards 1.0 from low values,
13

most of the fuel and oxidiser and completely consumer by the reaction and there is no
fuel or oxidiser in the products. Since only the combustion products and not the fuel
or oxidiser is present finally to be heated up by the heat of the reaction, we see that
the adiabatic flame temperature increases as we go close to = 1.0.As the equivalence
ratio is increased beyond 1.0 the fuel no longer has enough oxygen to burn and hence
remains unburned in the product. A part of the heat of the reaction is used to heat up
the unburnt fuel and hence we see that the adiabatic flame temperature decreases beyond
an equivalence ratio of 1.0.
This explains why the AFT is maximum close to = 1.0. However the actual maximum occurs at = 1.1 and not exactly at = 1.0. There could be some other factor to
explain this behaviour.

2.2

Part B

Low NO : In order to minimize N O we need to operate at < 0.3 or > 1.5.

Low CO : In order to minimize CO we need to operate at < 0.8.
Hence theoretically, if we can operate in the range of < 0.3 we can reduce both
NO and CO simultaneously. However there are practical considerations which might not
allow this to be done. For example, at = 0.3, the AFT is around 1000K which might
not be sufficient in the case of a gas turbine engine to produce enough thrust/power.
Also below a certain value of the equivalence ratio the mixture may not be flammable
and may lead to some kind of flame blow out. For a high performance engine we need
to operate close to = 1.0 which gives the highest AFT, however the N O production is
also maximum at = 1.0. This is probably attributed to the fact that the mechanism
which produce N O get accelerated at high temperatures which occur close to = 1.0.

Acknowledgement

I would like to thank Chris Snyder and NASA Glenn Research Center for maintaining
an online GUI to use the legacy CEA code at http://cearun.grc.nasa.gov/index.html,
which was used to perform computations for this assignment.

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