ME 606: COMBUSTION

Project-1
Vidhi Shah (22110286) and Abhiram Ramachandran (24250006)
Department of Mechanical Engineering, IIT Gandhinagar

Instructor: Prof. (Dr.) Dilip Srinivas Sundaram

1. Use the Cantera program to compute the C2 𝐻4 + 3(𝑂2 + 3.76𝑁2 ) → Products

equilibrium temperature and mixture com-
position of ethylene-air mixture for equiv- though the actual product distribution varies significantly
alence ratios ranging from 0.4 to 2.0 in in- with equivalence ratio. The computations were performed
crements of 0.05 for the baseline condition. systematically across the specified equivalence ratio range.
The pressure can be taken as 1 atm and the
initial temperature can be taken as 298 K.

2. Plot major species (CO2, H2O, O2, CO, H2,

N2) and minor species (OH, H, O, etc.) as a
function of equivalence ratio (use a log ver-
sus linear scale) for the above case. It might
be a good idea to have separate plots for the
major species and minor species. Discuss
the trends.

The equilibrium compositions of major and minor species in

the ethylene-air combustion were analyzed across equivalence
ratios from 0.4 to 2.0. For clarity and better visualization, the
Figure 1. Adiabatic Flame Temperature
species were separated into two distinct plots based on their
concentration ranges.
The equilibrium temperature and mixture composition for the
ethylene-air mixture were analyzed using the Cantera chem-
ical kinetics software package. For the baseline conditions, Major Species Analysis: The major species (𝐶𝑂2 , 𝐻2 𝑂, 𝑂2 ,
calculations were performed at atmospheric pressure (1 atm) 𝐶𝑂, 𝐻2 , 𝑁2 ) show distinct trends across the equivalence ratio
with an initial temperature of 298 K. The equivalence ratio range. In the lean region Φ < 1, 𝑂2 concentration decreases
was varied from 0.4 to 2.0 in increments of 0.05 to examine steadily as more fuel becomes available for combustion, while
both lean and rich combustion conditions. The GRI 3.0 𝐶𝑂2 concentrations increase as complete combustion prod-
mechanism was employed for the calculations. ucts are formed. 𝑁2 remains relatively constant throughout,
showing only slight variations due to dilution effects. In the
The Adiabatic Flame Temperature (AFT) is defined as rich region Φ > 1, partial oxidation products, 𝐶𝑂 and 𝐻2 , begin
the temperature attained by the products upon complete to appear and 𝐶𝑂 increases in concentration, as the process
combustion of the reactants under adiabatic conditions, of incomplete combustion takes place at higher equivalence
where no heat is exchanged with the surroundings. Under the ratios, while the rate at which 𝐶𝑂2 is being formed reduces
specified baseline conditions, the maximum AFT was found due to the lack of complete combustion taking place. The 𝐻2 𝑂
to be approximately 2375 K. This temperature represents concentrations also decreases due to insufficient oxygen for
the theoretical maximum achievable under ideal conditions, complete combustion.
where the reaction proceeds to completion and chemical
equilibrium is achieved.
Minor Species Analysis: The minor species exhibit sig-
For the equilibrium composition analysis, both major and nificantly lower concentrations, typically orders of magnitude
minor species were tracked throughout the equivalence ratio smaller than the major species. These radical species show
range. The major species monitored included carbon dioxide peak concentrations near stoichiometric conditions where tem-
(CO), water vapor (HO), oxygen (O), carbon monoxide (CO), peratures are highest, promoting thermal dissociation. These
hydrogen (H), and nitrogen (N). The stoichiometric reaction species play crucial roles in the combustion chemistry despite
can be represented as their low concentrations, serving as important intermediate
species in the reaction mechanism.

ME 606: Combustion IIT Gandhinagar | February 18, 2025 | Project-1 | 1–6

 ME 606: COMBUSTION
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Figure 2. Major Species Composition versus Equivalence Ratio Figure 4. Heat Release Rate

more dissociation on the lean side than on the richer side. If

the dissociation of one mole of water is considered, one can
observe that one mole of hydrogen is produced and half a
mole of oxygen is produced. The lean mixture consists of large
amounts of unreacted oxygen molecules and the rich mixture
contains large amounts of unreacted hydrogen molecules.
Hence, the lean mixture can include more oxygen molecules
than rich mixture can include hydrogen molecules.

In closing, it is the large extent of product dissociation that

causes the shift of the Adiabatic Flame Temperature to peak
towards the richer side, and peaks at an equivalence ratio of
1.05.

4. Plot equilibrium temperature as a function

of equivalence ratio for four different pres-
Figure 3. Minor Species sures of 0.1, 1, 10, and 100 atm. Explain the
trends. In particular, explain how the equiv-
3. Does the peak adiabatic flame temperature alence ratio (accurate to at least two decimal
occur at the stoichiometric condition? Ex- places) corresponding to the peak equilib-
plain with reasoning. If required, you can rium temperature varies with pressure.
also plot various parameters such as product
composition, heat release rates, product spe-
cific heats, etc. to validate your reasoning.
The peak Adiabatic Flame Temperature occurs at an equiva-
lence ratio that is slightly richer in fuel.

The maximum heat release occurs when the equivalence

ratio is one, that is the stoichiometric ratio of the mixture.
The peak Adiabatic Flame Temperature (AFT) is rich-shifted
in this situation, when the product dissociation is considered.
This is due to the reduced heat release that occurs due to the
product dissociation. But then, it is known that the extent
of dissociation should be decrase with increase in pressure.
However, Ref 1 conducted calculations on methane-air Figure 5. Adiabatic Flame Temperature vs Pressures
mixture, and observed similar trends in the Adiabatic Flame
Temperature. They let the system pressure to assume large The influence of pressure on the adiabatic flame temper-
values of pressure. ature of ethylene-air mixtures was examined across four
pressure levels: 0.1, 1.0, 10.0, and 100.0 atm. The results
Since heat release during dissociation process is said to be demonstrate a clear relationship between pressure and
the cause of shifting, the fact that the observed shifting is to combustion characteristics, with higher pressures generally
the richer ratio implies that for a given temperature, there is leading to increased equilibrium temperatures. This trend is

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 ME 606: COMBUSTION
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particularly evident near stoichiometric conditions, where the presence in lean mixtures and increasing concentrations
maximum temperature difference between 0.1 and 100 atm is in rich conditions. This behaviour can be attributed to the
approximately 200K. competition for available oxygen between carbon and hydro-
gen atoms in the fuel. In rich mixtures, insufficient oxygen
A significant observation is the systematic shift in the leads to incomplete oxidation of hydrogen to 𝐻20 , resulting
equivalence ratio corresponding to peak temperatures as in higher 𝐻2 concentrations. The parallel trends of CO and
pressure increases. At 0.1 atm, the peak temperature occurs 𝐻2 in rich conditions demonstrate the similar mechanisms
at an equivalence ratio of approximately 1.05, while at 100 controlling their formation when oxygen becomes limited.
atm, this peak shifts to approximately 1.18. This progressive
movement toward richer mixtures with increasing pressure
Nitric oxide (NO) exhibits a distinctly different behaviour,
can be attributed to the enhanced dissociation effects and
showing peak concentrations near stoichiometric conditions
changes in chemical equilibrium at higher pressures. The
where temperatures are highest. This trend aligns with the
phenomenon aligns with Le Chatelier’s principle, where
thermal NO formation mechanism known as Zeldovich
increased pressure favors the production of fewer moles of
mechanism, which is highly temperature-dependent. NO
products, resulting in greater energy release and consequently
formation increases exponentially with temperature, ex-
higher temperatures.
plaining its maximum concentration near stoichiometric
conditions where the adiabatic flame temperature peaks.
The pressure effects exhibit varying significance across
In both very lean and very rich conditions, NO concen-
different equivalence ratio regions. In the lean region
trations decrease due to lower temperatures and, in rich
equivalence ratio is less than 1, the influence of pressure
conditions, the limited availability of oxygen for NO formation.
is relatively minimal at very lean conditions but becomes
more pronounced as the mixture approaches stoichiometric
conditions. The rich region equivalence ratio greater than 1 Zeldovich mechanism is a type of mechanism which
shows substantial pressure effects until an equivalence ratio governs the formation of NO. It is formed behind the flame
of about 1.6, after which the temperature curves begin to front, in the burned gas area, and the rate of reaction increases
converge. At very rich conditions equivalence ratio greater exponentially with increase in temperature. However, the
than 1.8, the pressure effect diminishes significantly, and all overall rate of combustion depicts that it is a slower process
curves show similar temperature values. ref5.

Notably, the impact of pressure on temperature is most sig-

nificant near peak conditions, where the combustion dynamics
are most sensitive to changes in system pressure. This be-
haviour can be explained by the combined effects of pressure-
dependent dissociation reactions, shifts in chemical equilib-
6. How is the adiabatic flame temperature af-
rium, and variations in the mixture’s thermodynamic prop- fected when the nitrogen in air is replaced
erties. The convergence of temperatures at extreme lean and by (a) helium, (b) argon, (c) carbon dioxide.
rich conditions suggests that pressure effects become less sig- Take the initial temperature as 298 K and
nificant when the mixture composition strongly deviates from pressure as 1 atm.
stoichiometric proportions.
The replacement of Nitrogen in air with noble gases such
5. Discuss trends of CO, H2, and NO observed as helium and argon, and carbon dioxide shows slightly
different thermophysical properties such as the adiabatic
for the 1 atm case.
flame temperatures, as compared to the combustion of
The behaviour of CO (carbon monoxide), 𝐻2 (hydrogen), and ethylene with air containing nitrogen.
NO (nitric oxide) in ethylene-air combustion at 1 atm pressure
reveals important insights into the combustion chemistry
Helium and Argon are monoatomic species. They have
and pollutant formation mechanisms. Each species exhibits
lower specific heats and does not absorb energies through the
distinct concentration trends across the equivalence ratio
rotational and vibrational modes, and as a result, the heat
range.
that is released can be used to increase the temperature of the
product mixtures. Hence the adiabatic flame temperatures
Carbon monoxide (CO) shows negligible concentrations
of mixtures containing these noble gases are higher than the
in lean conditions, equivalence ratio less than one, due to
temperatures obtained by burning the mixture in nitrogen-
sufficient oxygen availability for complete oxidation to 𝐶𝑂2 .
containing air.
However, as the mixture becomes rich, CO concentrations
increase significantly. This trend occurs because insufficient
oxygen prevents complete oxidation of carbon to 𝐶𝑂2 , leading In the case of carbon dioxide, it is a triatomic molecule. It
to partial oxidation products. The CO formation becomes absorbs energy from three modes- translation, rotation and
particularly pronounced at equivalence ratios above 1.2, vibration modes. Also, it has a higher heat capacity, and as a
indicating incomplete combustion in fuel-rich conditions. result, absorbs heat from the product mixture. As a result, the
adiabatic flame temperature is lower than the other mixtures
Hydrogen 𝐻2 follows a trend similar to CO, with minimal containing nitrogen, helium and argon.

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• The AFT with helium and argon is the highest, while CO2
results in the lowest AFT due to its high heat capacity.

• Table 1 summarizes the effect of increasing the initial

temperature from 298 K to 600 K on AFT for different
diluents.

Figure 6. Effect of replacing N2 with other gases

Diluent AFT at 298 K (K) AFT at 600 K (K)

N2 (Baseline) 2376.3 K 2498.4 K
He (Helium) 2642.7 K 2724.7 K
Ar (Argon) 2642.7 K 2724.7 K
CO2 (Carbon Dioxide) 1915.7 K 2068.3 K

Figure 7. Effect of Initial Temperature on Adiabatic Flame Temperature for

Different Diluents

7. How is the adiabatic flame temperature af-

fected when the initial temperature is in-
creased from 298 K to 600 K? The pressure
can be taken as 1 atm. Figure 8. Adiabatic Flame Temperature of various mixtures at 298 and 600K

The bar chart compares the Adiabatic Flame Temperature

(AFT) for different diluents at two initial temperatures (298
K and 600 K). The adiabatic flame temperature depends on
the enthalpy of reactants and the heat release. This can be
understood using the first law of thermodynamics:

𝐻final = 𝐻initial + 𝑄reaction (1)

where:

• 𝐻initial is the enthalpy of the reactants.

• 𝑄reaction is the heat released during combustion.

• 𝐻final is the enthalpy of the products.

Since increasing the initial temperature raises the enthalpy

of the reactants, we get:

Higher initial temperature → Higher 𝐻initial

→ Higher 𝐻final (2)
→ Higher AFT.

The effect is more for gases with high heat capacity (like
CO2 ) because they store more thermal energy, affecting the
overall flame temperature.

General trend:

• For all diluents, increasing the initial temperature from

298 K to 600 K increases the AFT.
Figure 9. Adiabatic Flame Temperature of various mixtures
• The increase in AFT is greatest for CO2 (+152 K) and
lowest for He/Ar (+82 K).

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Figure 11. Adiabatic Flame Temperature of various mixtures

Among the saturated hydrocarbons, ethane (𝐶2 𝐻6 ) demon-

strates a higher AFT (2368.6 K) compared to methane (2224.5
K) and propane (1632.3 K). The H/C ratios of various mixtures
are as follows:

• Methane (𝐶𝐻4 ): H/C = 4

• Ethane (𝐶2 𝐻6 ): H/C = 3

• Propane (𝐶3 𝐻8 ): H/C = 2.67

The relationship between H/C ratio and AFT is not strictly

linear, as it also depends on the molecular structure and bond
energies. Hydrogen, with no carbon atoms, shows a moderate
Figure 10. Adiabatic Flame Temperature of various mixtures
AFT of 2182.8 K, which is influenced by its high diffusivity
and rapid combustion characteristics.
8. Tabulate the adiabatic flame temperatures
of the following stoichiometric mixtures: (a) When compared to the ethylene-air mixture, these values
provide insights into how molecular structure and composi-
hydrogen-air mixture, (b) carbon monoxide-
tion influences the combustion temperatures. The presence
air mixture, (c) methane-air mixture, (d) of double or triple bonds, such as in acetylene, generally leads
ethane-air mixture, (e) acetylene-air mix- to higher AFTs due to the additional energy released during
ture (f) propane-air mixture. The pressure bond breaking, while larger saturated hydrocarbons tend to
can be taken as 1 atm and the initial tem- show varying temperatures based on their H/C ratios and
perature can be taken as 298 K. How do molecular structures.
these values compare with the computed
adiabatic flame temperature of the stoichio-
metric ethylene-air mixture? Explain the 9. If Jet-A fuel is to be used for gas-turbine
dependence of adiabatic flame temperature engine applications, exhaust temperatures
on H/C ratio. from the combustor cannot exceed 1800 K be-
The adiabatic flame temperatures (AFT) of various stoichio-
cause of turbine blade material limitations.
metric fuel-air mixtures were calculated at 1 atm pressure The temperature of air entering the combus-
and initial temperature of 298 K. A clear trend emerges when tor is 400 K. In light of the results obtained,
examining these temperatures in relation to the molecular what equivalence ratios could be used for
structure and composition of the fuels. the operation at 8 atm? What is the impli-
cation on concentrations of the pollutant
Acetylene exhibits the highest AFT at 2539.6 K, which
can be attributed to its triple bond structure and high energy
species NO and CO?
density. This unsaturated hydrocarbon releases significant In this analysis, we simulate Jet-A fuel combustion in a gas-
energy during combustion due to the breaking of its triple turbine engine using the POSF10325 surrogate fuel from the
bond. Following acetylene, carbon monoxide (CO) shows A2NOx mechanism at 8 atm pressure and 400 K inlet air tem-
the second-highest AFT at 2363.3 K, despite being a partial perature. From the results, the adiabatic flame temperature
oxidation product itself. This high temperature results from its remains below 1800K only at lean equivalence ratios roughly
simple molecular structure and the straightforward oxidation for (𝜙 < 0.58). Operating in this lean regime ensures that the
to 𝐶𝑂2 . combustor exhaust temperature does not exceed the 1800K
limit, thus preventing turbine blade damage.

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 ME 606: COMBUSTION
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• Stoichiometric combustion (𝜙 ≈ 1.0) → Peak NO for-

mation (highest temperatures).
• Rich combustion (𝜙 > 1.0) → NO decreases slightly
(less O2 available for NO formation).

2. CO Formation
CO is formed due to incomplete combustion, meaning there
is not enough oxygen to fully oxidize all carbon to CO2 :

𝐶𝑥 𝐻𝑦 + 𝑂2 → 𝐶𝑂 + 𝐻2 𝑂 (5)
𝐶𝑂 + 𝑂2 → 𝐶𝑂2 (6)

Figure 12. Adiabatic Flame Temperature of Jet-A

CO formation trend across 𝜙:
• Lean combustion (𝜙 < 1.0) → Minimal CO (enough
Pollutant Emissions: NO and CO oxygen for complete combustion).
• Stoichiometric combustion (𝜙 ≈ 1.0) → Slightly higher
CO but still relatively low.

• Rich combustion (𝜙 > 1.0) → High CO (oxygen deficit,

incomplete combustion).
Therefore, the best operating range for gas turbines (𝜙 ≈
0.40–0.58) provides a safe, low-emission operation that bal-
ances NO and CO emissions while protecting turbine blades.

References
[1] Law, Chung King, A. Makino, and T. F. Lu. "On the off-
stoichiometric peaking of adiabatic flame temperature."
Combustion and Flame 145.4 (2006): 808-819.

Figure 13. Equilibrium Mole-fractions of NO and CO

[2] Kenneth K. Kuo, Principles of Combustion, Second Edi-
tion, Wiley, 2005.
The emissions of NO (Nitric Oxide) and CO (Carbon Monox-
[3] H. Wang, R. Xu, K. Wang, C.T. Bowman, D.F. Davidson,
ide) are strongly influenced by temperature, equivalence ratio
R.K. Hanson, K. Brezinsky, F.N. Egolfopoulos, A physics-
(𝜙), and combustion chemistry. Here is a detailed breakdown
based approach to modeling real-fuel combustion chem-
of how each pollutant is affected.
istry - I. Evidence from experiments, and thermodynamic,
1. NO Formation chemical kinetic and statistical considerations, Combus-
NO formation is primarily governed by the Zeldovich (ther- tion and Flame 193 (2018) 502-519.
mal NO) mechanism, which is mentioned in an earlier ques-
tion, which involves high-temperature reactions between ni- [4] Chemical-Kinetic Mechanisms for Combustion Ap-
trogen and oxygen in the air: plications", San Diego Mechanism web page, Me-
chanical and Aerospace Engineering (Combustion
Research), University of California at San Diego
𝑁2 + 𝑂 → 𝑁𝑂 + 𝑁 (3) (http://combustion.ucsd.edu).
𝑁 + 𝑂2 → 𝑁𝑂 + 𝑂 (4)
[5] Zeldovich Mechanism https://archive.nptel.ac.in/cont
These reactions are highly temperature-dependent, mean- ent/storage2/courses/112104033/lecture4/4_2.htm
ing that at temperatures above 2000 K, NO formation increases
exponentially.
As seen in the adiabatic flame temperature plot, at 𝜙 ≥
1.0 (near-stoichiometric combustion), temperatures exceed
2200–2400 K, leading to a sharp rise in NO.
In contrast, at lean conditions (𝜙 < 0.58), the flame tem-
perature remains below 1800 K, significantly reducing NO
formation.
NO formation trend across 𝜙:
• Lean combustion (𝜙 < 0.58) → Low NO formation
(lower temperatures, less thermal NO).

6 | ME 606: Combustion et al.