Internal Combustion Engine

(ME60111)

Pabitra Badhuk
Assistant Professor
Department of Mechanical Engineering
IIT Kharagpur
Module 5 – Numerical
Modelling
Basics of thermochemistry
Standardized enthalpy and enthalpy of formation
For any species, we can define a standardized enthalpy that is the sum of an enthalpy that takes into
account the energy associated with chemical bonds, the enthalpy of formation, 𝒉𝒇 , and an enthalpy
that is only associated with the temperature, the sensible enthalpy change, 𝚫𝒉𝒔 . We can write the
molar standard enthalpy for species 𝑖 as
ℎത 𝑖 𝑇 = ℎത𝑓,𝑖
𝑜
𝑇𝑟𝑒𝑓 + Δℎത 𝑠,𝑖 𝑇

Standardized enthalpy Sensible enthalpy

at temperature T Enthalpy of formation change in going from
at standard reference 𝑇𝑟𝑒𝑓 to 𝑇.
state (𝑇𝑟𝑒𝑓 , 𝑃 𝑜 )
To make practical use of the above equation, it is necessary to define a standard reference state. We
employ 𝑇𝑟𝑒𝑓 = 25°𝐶 (298.1 𝐾) and 𝑃𝑟𝑒𝑓 = 1 𝑎𝑡𝑚 (101325 𝑃𝑎) . Furthermore, we adopt the
convention that enthalpies of formation are zero for the elements in their most stable naturally
occurring state at the reference temperature and pressure. For example, at 25°C and 1 atm,
oxygen exists as a diatomic molecules. Hence,
ℎത𝑓,𝑂
𝑜
2
298 𝐾 = 0
Standardized enthalpy and enthalpy of formation
To form oxygen atoms at the standard state requires the breakage of 𝑂 = 𝑂 bond. The bond
dissociation energy of 𝑂2 at 298 K is 498,390 kJ/kmol of 𝑂2 . Thus, the enthalpy of formation of
atomic oxygen is half of this value.
ℎത𝑓,𝑂
𝑜
298 𝐾 = 249,195 𝑘𝐽/𝑘𝑚𝑜𝑙 𝑜𝑓 𝑂
Thus, enthalpies of formation have a clear physical interpretation as the net change in enthalpy
associated with breaking the chemical bonds of the standard-state elements and forming new bonds to
create the compound of interest. The standard enthalpy of formation of a few common
molecules/atoms are listed below.
Species ℎത𝑓𝑜 298 𝐾 in kJ/kmol Species ℎത𝑓𝑜 298 𝐾 in kJ/kmol
CO - 110,541 N2 (g) 0
CO2 - 393,546 N 472,629
H2 (g) 0 NO 90,297
H 217,977 NO2 33,098
OH 38,985 O2 (g) 0
H2O - 241,845 O 249,197
Significance of positive, negative, and zero enthalpy of formation
Negative enthalpy of formation signifies high thermodynamic stability. Energy is released to the
surroundings when these compounds form from their pure elements.
Positive enthalpy of formation signifies low thermodynamic stability. Energy is absorbed from the
surroundings when these compounds form from their pure elements.
Elements in their naturally occurring and most thermodynamically stable form are assigned a
formation enthalpy value of zero at the reference temperature and pressure.

Species ℎത𝑓𝑜 298 𝐾 in kJ/kmol Species ℎത𝑓𝑜 298 𝐾 in kJ/kmol

CO - 110,541 N2 0
CO2 - 393,546 N 472,629
H2 0 NO 90,297
H 217,977 NO2 33,098
OH 38,985 O2 0
H2O - 241,845 O 249,197
Enthalpy of formation of various fuels
Since a positive enthalpy of formation signifies low thermodynamic stability, one may assume that
most fuels would have a positive enthalpy of formation since fuels oxidize to form products.

In fact, most fuels have negative or zero formation enthalpy. But the chemical reactions still proceed
because the formation enthalpy of the typical product species is even lower.

Species ℎത𝑓𝑜 298 𝐾 in kJ/kmol

H2O - 241,845
CO2 - 393,546
H2 0
C8H18 -250,100
CH4 -74,800
C2H2 226,700
NH3 - 45,900
Enthalpy of Reaction
Consider the steady flow reactor in which a stoichiometric mixture of reactants enters and products
exit, both at standard-state conditions (25°𝐶, 1 𝑎𝑡𝑚). The combustion process is assumed to be
complete. That is, all carbon in the fuel is converted to 𝐶𝑂2 and all hydrogen in the fuel is converted
to 𝐻2 𝑂. For the products to exit at the same temperature as the entering reactants, heat must be
removed from the reactor. The amount of heat removed can be related to the reactant and product
standardized enthalpies by applying the steady-flow form of the first law.
0 = ℎ𝑖 − ℎ𝑒 + 𝑞𝑐𝑣
𝑞𝑐𝑣 = ℎ𝑒 − ℎ𝑖 = ℎ𝑝𝑟𝑜𝑑 − ℎ𝑟𝑒𝑎𝑐

We define this difference as the

enthalpy of reaction.

ΔhR ≡ 𝑞𝑐𝑣 = ℎ𝑝𝑟𝑜𝑑 − ℎ𝑟𝑒𝑎𝑐

Visualizing the Enthalpy of Reaction

The concept of enthalpy of reaction is

shown in the adjacent picture using
representative values for a
stoichiometric methane–air mixture.
The water in the products is assumed
to be in the vapor state.

Note that the value of the enthalpy of

reaction depends on the temperature
chosen for its evaluation since the
enthalpies of both the reactants and
products vary with temperature; i.e.,
the distance between the 𝐻𝑝𝑟𝑜𝑑 and
𝐻𝑟𝑒𝑎𝑐 lines is not constant.
Heat of combustion, Upper and Lower Heating values
The heat of combustion is numerically equal to the heat of reaction, but with an opposite sign. The
upper or higher heating value, HHV, is the heat of combustion calculated assuming that all of the
water in the products has condensed to liquid. This scenario liberates the most energy, hence the
designation “upper.” The lower heating value, LHV, corresponds to the case where none of the
water is assumed to condense. For CH4, the upper heating value is approximately 11 percent larger
than the lower.
Fuel MW (kg/kmol) HHV (MJ/kg) LHV (MJ/kg)
Hydrogen 2 141.8 120
Methane 16 55.5 50.0
Ethanol 46 29.7 26.8
LPG 50 50.5 46.5
Petrol ~114 ~47.3 ~44
Diesel ~170 ~44.8 ~42.5
Kerosene ~154 ~46.2 ~43.1
Ammonia 17 22.5 18.6
Adiabatic Flame Temperatures
We define two adiabatic flame temperatures: one for constant-pressure combustion and one for
constant-volume. If a fuel–air mixture burns adiabatically at constant pressure, the standardized
enthalpy of the reactants at the initial state (say, T = 298 K, P = 1 atm) equals the standardized
enthalpy of the products at the final state (T = Tad , P = 1 atm). For constant pressure systems, we can
write, ℎ𝑟𝑒𝑎𝑐 𝑇𝑖 , 𝑃 = ℎ𝑝𝑟𝑜𝑑 (𝑇𝑎𝑑 , 𝑃). The concept is also illustrated graphically.

For constant volume systems, we will have

𝑢𝑟𝑒𝑎𝑐 𝑇𝑖 , 𝑣 = 𝑢𝑝𝑟𝑜𝑑 (𝑇𝑎𝑑 , 𝑣) . Conceptually,
the adiabatic flame temperature is simple;
however, evaluating this quantity requires
knowledge of the composition of the
combustion products.

The composition of the combustion products

can be obtained through chemical
equilibrium analysis.
Derivation of the chemical equilibrium condition
First law for a closed system with only PdV work: 𝛿𝑄 = 𝑑𝑈 + 𝑃𝑑𝑉
𝛿𝑄
Second law for a closed system: 𝑑𝑆 ≥ ⇒ 𝛿𝑄 ≤ 𝑇𝑑𝑆.
𝑇
Combining we get, 𝑑𝑈 + 𝑃𝑑𝑉 ≤ 𝑇𝑑𝑆 ⇒ 𝑑𝑈 + 𝑃𝑑𝑉 − 𝑇𝑑𝑆 ≤ 0.

Definition of Gibbs free energy: 𝐺 = 𝐻 − 𝑇𝑆 = 𝑈 + 𝑃𝑉 − 𝑇𝑆

We obtain the derivative: 𝑑𝐺 = 𝑑𝑈 + 𝑃𝑑𝑉 + 𝑉𝑑𝑃 − 𝑇𝑑𝑆 − 𝑆𝑑𝑇
At constant T and P, 𝑑𝐺 = 𝑑𝑈 + 𝑃𝑑𝑉 − 𝑇𝑑𝑆.

Combining two expressions we finally obtain,

𝑑𝐺 𝑇,𝑃,𝑚 ≤ 0.

The Gibbs function always decreases for a spontaneous, isothermal, isobaric change of a fixed-mass
system in the absence of all work except the P-dV work. This principle allows us to calculate the
equilibrium composition of a mixture at a given temperature and pressure. The Gibbs function attains
a minimum in equilibrium.
𝑑𝐺 𝑇,𝑃,𝑚 = 0 𝑎𝑡 𝑒𝑞𝑢𝑖𝑙𝑖𝑏𝑟𝑖𝑢𝑚.
Stoichiometry
If fuel and air are mixed in stoichiometric proportions, then neither excess fuel nor excess air remains
after complete combustion.
𝐶𝐻4 + 2 𝑂2 + 3.76𝑁2 = 𝐶𝑂2 + 2𝐻2 𝑂 + 7.52𝑁2
2𝐻2 + 𝑂2 + 3.76𝑁2 = 2𝐻2 𝑂 + 3.76𝑁2
𝑏 𝑏 𝑏
𝐶𝑎 𝐻𝑏 + 𝑎 + 𝑂2 + 3.76𝑁2 = 𝑎𝐶𝑂2 + 𝐻2 𝑂 + 3.76 𝑎 + 𝑁
4 2 4 2
𝑏
4.76 𝑎 +
𝑚𝑎𝑖𝑟 4 𝑀𝑊𝑎𝑖𝑟
Stoichiometric air-fuel ratio: 𝐴ൗ𝐹 = =
𝑠𝑡𝑜𝑖𝑐ℎ 𝑚𝑓𝑢𝑒𝑙 1 𝑀𝑊𝑓𝑢𝑒𝑙
𝑠𝑡𝑜𝑖𝑐

Iso-octane is a surrogate fuel of petrol.

𝐴
𝐶8 𝐻18 + 12.5 𝑂2 + 3.76𝑁2 = 8𝐶𝑂2 + 9𝐻2 𝑂 + 47𝑁2 , = 15.1
𝐹 𝑠𝑡𝑜𝑖𝑐
n-dodecane is a surrogate fuel of diesel.
𝐴
𝐶12 𝐻26 + 18.5 𝑂2 + 3.76𝑁2 = 12𝐶𝑂2 + 13𝐻2 𝑂 + 69.56𝑁2 , = 15.0
𝐹 𝑠𝑡𝑜𝑖𝑐
Equivalence ratio
The equivalence ratio compares the stoichiometric air-fuel ratio with the actual air-fuel ratio in a
mixture. 𝐴 𝐹
𝐹 𝑠𝑡𝑜𝑖𝑐 𝐴 𝑎𝑐𝑡𝑢𝑎𝑙
𝜙= =
𝐴 𝐹
𝐹 𝑎𝑐𝑡𝑢𝑎𝑙 𝐴 𝑠𝑡𝑜𝑖𝑐
If 𝜙 > 1, the mixture is called fuel-rich. In this scenario, complete oxidation of the fuel is not
possible. Hence, intermediate species such as CO and H 2 are present in the combustion products.
𝐸𝑥𝑎𝑚𝑝𝑙𝑒: 𝜙𝐶𝐻4 + 2 𝑂2 + 3.76𝑁2 → 𝑚𝐶𝑂 + 𝑛𝐶𝑂2 + 𝑝𝐻2 + 𝑞𝐻2 𝑂 + 7.52𝑁2
If 𝜙 < 1, the mixture is called fuel-lean. In this scenario, excess oxygen remains after complete
combustion.
𝐸𝑥𝑎𝑚𝑝𝑙𝑒: 𝜙𝐶𝐻4 + 2 𝑂2 + 3.76𝑁2 → 𝜙𝐶𝑂2 + 2𝜙𝐻2 𝑂 + 7.52𝑁2 + 2(1 − 𝜙)𝑂2
𝑏 𝜙𝑏 𝑏 𝑏
𝐸𝑥: 𝜙𝐶𝑎 𝐻𝑏 + 𝑎 + 𝑂2 + 3.76𝑁2 → 𝜙𝑎𝐶𝑂2 + 𝐻 𝑂 + 3.76 𝑎 + 𝑁 + 𝑎+ (1 − 𝜙)𝑂2
4 2 2 4 2 4

Typically, SI engines operate close to stoichiometric condition (0.9 < 𝜙 < 1.1), whereas CI engines
operate fuel-lean (𝜙~0.5).
Adiabatic Flame Temperatures

The figure shows equilibrium combustion product gas temperatures for constant volume (Tp,v) and
constant-pressure (Tp,p) adiabatic combustion of isooctane-air mixture initially at 700 K and 10 atm
(typical end-of-compression mixture conditions in a gasoline SI engine), as a function of fuel/air
equivalence ratio. Pressure (pp,v) is the equilibrium pressure for adiabatic constant-volume combustion.
Chemical Kinetics
Global reaction versus elementary reaction
Global reaction:
𝐶8 𝐻18 + 8 𝑂2 + 3.76𝑁2 → 8𝐶𝑂2 + 9𝐻2 𝑂 + 30.08𝑁2

Can the above reaction proceed as it is shown? Think about how many 𝐶 − 𝐶, 𝐶 − 𝐻, and 𝑂 = 𝑂
bonds need to break and how many 𝐶 − 𝑂, and 𝑂 − 𝐻 bonds need to form for the above reaction to
occur at once. In reality, we have elementary reactions involving the breakage of a single molecular
bond and the formation of another molecular bond.

Elementary reaction:
𝑂2 + 𝐻 𝑂𝐻 + 𝑂

The above is the example of an elementary reaction where a single 𝑂 = 𝑂 bond breaks and a single 𝑂 −
𝐻 bond forms. To describe the oxidation of any fuel, we need a list of such elementary equations. This
list is called a reaction mechanism.
Rate of an elementary reaction
Most elementary reactions of interest in combustion are bimolecular; that is, two molecules collide
and react to form two different molecules. For an arbitrary bimolecular reaction, this is expressed as
𝐴 + 𝐵 → 𝐶 + 𝐷.
The rate at which the reaction proceeds is directly proportional to the concentrations (kmol/m3) of the
two reactant species, i.e.,
𝑑𝐴
= −𝑘𝑓 𝐴 𝐵 .
𝑑𝑡
Here [𝐴] represents the molar concentration of 𝐴. That is, the number of moles of the species 𝐴
present in the mixture per unit volume. The rate coefficient 𝑘𝑓 is generally expressed using the
empirical Arrhenius form
𝛽
𝐸𝑎
𝑘𝑓 = 𝐴𝑇 exp − .
𝑅𝑢 𝑇
In the above expression, 𝐴 is the Arrhenius factor, 𝛽 is the temperature exponent, and 𝐸𝑎 is the
activation energy in kJ/kmol. These are empirical parameters which are fitted to experimental
measurements.
Termolecular reaction
Termolecular reactions involve three reactant species. The general form of a termolecular reaction is
𝐴+𝐵+𝑀 →𝐶+𝑀
Their rates can be expressed as
𝑑𝐴
= −𝑘𝑓 𝐴 𝐵 𝑀 .
𝑑𝑡
Here, M can be any molecule and is frequently referred to as the third body. In radical–radical
reactions, the third body is required to carry away the energy liberated in forming the stable species.
During the collision, the internal energy of the newly formed molecule is transferred to the third body,
M, and is manifest as kinetic energy of M. Without this energy transfer, the newly formed molecule
would dissociate back to its constituent atoms.

Not all species are equally adept at absorbing this energy. Hence, each species would have a third-
body efficiency, relevant for a specific termolecular reaction.
𝑁
𝑑𝐴
= −𝑘𝑓 𝐴 𝐵 ෍ 𝜖𝑛 [𝑛]
𝑑𝑡
𝑛=1
𝜖𝑛 is the third-body efficiency of species 𝑛. The default value for 𝜖𝑛 is 1, if not explicitly specified.
All elementary reactions are reversible
A few slides back, I had introduced this elementary reaction:
𝐴+𝐵 →𝐶+D

However, this description is not accurate. Since all elementary reactions are reversible. Hence, an
elementary reaction should more accurately be represented as,
𝐴+𝐵 𝐶+𝐷

The rate of reaction is more accurately represented as

𝑑𝐴
= −𝑘𝑓 𝐴 𝐵 + 𝑘𝑟 𝐶 𝐷 .
𝑑𝑡

The reverse reaction rate constant is generally not provided explicitly. It is obtained from the
equilibrium constant based on molar concentrations 𝐾𝑐 .
𝑘𝑓 𝐶 𝑒𝑞 𝐷 𝑒𝑞
= 𝐾𝑐 , 𝑤ℎ𝑒𝑟𝑒 𝐾𝑐 = .
𝑘𝑟 𝐴 𝑒𝑞 𝐵 𝑒𝑞
Net production rate of a species in generalized form
Now, let us think about the most general form of an elementary reaction.
𝑁 𝑁

෍ 𝜈𝑖′ 𝑋𝑖 ෍ 𝜈𝑖′′ 𝑋𝑖
𝑖=1 𝑖=1

Here, 𝜈𝑖′ and 𝜈𝑖′′ are stoichiometric coefficients on the reactants and products side. So, the net
production rate of species 𝒊 can be expressed as,
𝑁 𝑁
1 𝑑𝑁𝑖 𝜈𝑗′ 𝜈𝑗′′
𝜔ሶ 𝑖 = = 𝜈𝑖′′ − 𝜈𝑖′ 𝑘𝑓 ෑ 𝑋𝑗 − 𝑘𝑟 ෑ 𝑋𝑗 .
𝑉 𝑑𝑡
𝑗=1 𝑗=1

The above expression gives the net production rate of species 𝑖 in a particular reaction. To consider all
reactions in the reaction mechanism, we need to sum over all the reactions.

𝑅 𝑁 𝑁
′ ′′
′′ ′ 𝜈𝑗𝑟 𝜈𝑗𝑟
𝜔ሶ 𝑖 = ෍ 𝜈𝑖𝑟 − 𝜈𝑖𝑟 𝑘𝑓,𝑟 ෑ 𝑋𝑗𝑟 − 𝑘𝑟,𝑟 ෑ 𝑋𝑗𝑟 .
𝑟=1 𝑗=1 𝑗=1
𝐻2 mechanism example
Constant pressure, fixed
mass reactor
Reactor description
Consider reactants contained in a piston–cylinder arrangement that
react at every location within the gas volume at the same rate. Thus,
there are no temperature or composition gradients within the
mixture, and a single temperature and set of species concentrations
suffice to describe the evolution of this system. For exothermic
combustion reactions, both the temperature and volume will
increase with time, and there may be heat transfer through the
reaction vessel walls.

In the following, we will develop a system of first-order ordinary

differential equations whose solution describes the desired
temperature and species evolution. These equations and their initial
conditions define an initial-value problem.
Governing equations – 1
Starting with the rate form of the conservation of energy for a fixed-mass system, we write
𝑑𝑢
ሶ
𝑄−𝑊 =𝑚 ሶ .
𝑑𝑡
Assume that the only external work is the P-dV work. We get,
𝑑𝑉 𝑑𝑣
ሶ
𝑊=𝑃 = 𝑚𝑃
𝑑𝑡 𝑑𝑡
For constant-pressure systems, we arrive at
𝑑𝑢 𝑑𝑣 𝑑ℎ
ሶ
𝑄=𝑚 +𝑃 =𝑚 Eq. 0
𝑑𝑡 𝑑𝑡 𝑑𝑡
We can express the system enthalpy in terms of the system chemical composition as
𝐻 σ𝑁 ത
𝑖=1 𝑁𝑖 ℎ𝑖
ℎ= = .
𝑚 𝑚
Here, 𝑁𝑖 and ℎത 𝑖 are the number of moles and molar enthalpy of species 𝑖, respectively. Differentiating
the above equation, we obtain:
𝑁
𝑑ℎ 1 𝑑𝑁𝑖 𝑑 ℎത 𝑖
= ෍ ℎത 𝑖 + 𝑁𝑖 . Eq. 1
𝑑𝑡 𝑚 𝑑𝑡 𝑑𝑡
𝑖=1
Governing equations – 2
Assume ideal gas behavior, that is, ℎത 𝑖 is only a function of temperature. We will have,
𝑑 ℎത 𝑖 𝑑 ℎത 𝑖 𝑑𝑇 𝑑𝑇
= = 𝑐𝑝,𝑖 Eq. 2
𝑑𝑡 𝑑𝑇 𝑑𝑡 𝑑𝑡

Here, 𝑐𝑝,𝑖 is the molar constant pressure specific heat of species 𝑖. From the definition of molar
concentration we can write,
𝑁𝑖
𝑋𝑖 = . Eq. 3
𝑉
We also define the rate of production of species 𝑖 as,
1 𝑑𝑁𝑖
𝜔ሶ 𝑖 ≡ . Eq. 4
𝑉 𝑑𝑡
𝜔ሶ 𝑖 values are calculated from the detailed chemical kinetic mechanisms, as described in the previous
section.
𝑅 𝑁 𝑁
′ ′′
′′ ′ 𝜈𝑗𝑟 𝜈𝑗𝑟
𝜔ሶ 𝑖 = ෍ 𝜈𝑖𝑟 − 𝜈𝑖𝑟 𝑘𝑓,𝑟 ෑ 𝑋𝑗𝑟 − 𝑘𝑟,𝑟 ෑ 𝑋𝑗𝑟 .
𝑟=1 𝑗=1 𝑗=1
Governing equations – 3
Substitute Eq. 1 into Eq. 0.
𝑁
𝑑𝑁𝑖 𝑑 ℎത 𝑖
𝑄ሶ = ෍ ℎത 𝑖 + 𝑁𝑖 . Eq. 5
𝑑𝑡 𝑑𝑡
𝑖=1
Substitute Eq. 2 and Eq. 4 into Eq. 5.
𝑁
𝑑𝑇
𝑄ሶ = ෍ ℎത 𝑖 𝑉 𝜔ሶ 𝑖 + 𝑁𝑖 𝑐𝑝,𝑖 .
𝑑𝑡
𝑖=1
𝑁
𝑄ሶ 𝑑𝑇
ത
= ෍ ℎ𝑖 𝜔ሶ 𝑖 + [𝑋𝑖 ]𝑐𝑝,𝑖 .
𝑉 𝑑𝑡
𝑖=1
Rearranging,
𝑄ሶ
− σ𝑁
𝑖=1 ℎത 𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉
= . Eq. 6
𝑑𝑡 σ𝑁
𝑖=1 𝑋𝑖 𝑐𝑝,𝑖
Governing equations – 4
We have,
𝑄ሶ ത
− σ𝑁
𝑖=1 ℎ𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉
= . Eq. 6
𝑑𝑡 σ𝑁
𝑖=1 𝑋𝑖 𝑐𝑝,𝑖
ҧ

𝑇
ത ത ത 0
We evaluate the enthalpy ℎ𝑖 as ℎ𝑖 = ℎ𝑓,𝑖 + ‫𝑇׬‬ 𝑐𝑝,𝑖
ҧ 𝑑𝑇.
𝑟𝑒𝑓
To obtain the volume we apply mass conservation and the definition of 𝑋𝑖 in Eq. 3.
𝑁𝑖 𝑚𝑖 σ𝑁𝑖=1 𝑚𝑖 𝑚
𝑉= = = 𝑁 = 𝑁
𝑋𝑖 [𝑋𝑖 ]𝑀𝑊𝑖 σ𝑖=1[𝑋𝑖 ]𝑀𝑊𝑖 σ𝑖=1[𝑋𝑖 ]𝑀𝑊𝑖

The species molar concentrations, 𝑋𝑖 change with time as a result of both chemical reactions and
changing volume, i.e.,
𝑁𝑖
𝑑 𝑋𝑖 𝑑 1 𝑑𝑁𝑖 𝑁𝑖 𝑑𝑉 𝑋𝑖 𝑑𝑉
= 𝑉 = − 2 = 𝜔ሶ 𝑖 − . Eq. 7
𝑑𝑡 𝑑𝑡 𝑉 𝑑𝑡 𝑉 𝑑𝑡 𝑉 𝑑𝑡

The first term accounts for chemical production and the second term accounts for changing volume.
Governing equations – 5
𝑑𝑉
The ideal gas law can be used to eliminate the term.
𝑑𝑡

𝑃𝑉 = ෍ 𝑁𝑖 𝑅𝑢 𝑇 ⇒ 𝑃𝑑𝑉 + 𝑉𝑑𝑃 = ෍ 𝑁𝑖 𝑅𝑢 𝑑𝑇 + 𝑑𝑁𝑖 𝑅𝑢 𝑇.

𝑖 𝑖
𝑃𝑑𝑉 + 𝑉𝑑𝑃 σ𝑖 𝑁𝑖 𝑅𝑢 𝑑𝑇 + 𝑑𝑁𝑖 𝑅𝑢 𝑇 𝑑𝑉 𝑑𝑃 𝑑𝑇 σ𝑖 𝑑𝑁𝑖
= ⇒ + = + .
𝑃𝑉 σ 𝑖 𝑁𝑖 𝑅𝑢 𝑇 𝑉 𝑃 𝑇 σ 𝑗 𝑁𝑗
1 𝑑𝑉 1 𝑑𝑃 1 𝑑𝑇 1 𝑑𝑁𝑖 1 𝑑𝑉 1 𝑑𝑁𝑖 1 𝑑𝑇
⇒ + = + ෍ ⇒ = ෍ + 𝑃 = 𝑐𝑜𝑛𝑠𝑡𝑎𝑛𝑡 .
𝑉 𝑑𝑡 𝑃 𝑑𝑡 𝑇 𝑑𝑡 σ 𝑗 𝑁𝑗 𝑖 𝑑𝑡 𝑉 𝑑𝑡 σ 𝑗 𝑁𝑗 𝑖 𝑑𝑡 𝑇 𝑑𝑡
Eq. 8
.
Substituting Eq. 3 and Eq. 8 into Eq. 7 gives us,

𝑑 𝑋𝑖 𝑋𝑖 𝑑𝑉 1 𝑑𝑁𝑖 1 𝑑𝑇 σ 𝜔ሶ 𝑖 1 𝑑𝑇
= 𝜔ሶ 𝑖 − = 𝜔ሶ 𝑖 − 𝑋𝑖 ෍ + = 𝜔ሶ 𝑖 − 𝑋𝑖 +
𝑑𝑡 𝑉 𝑑𝑡 σ𝑗 𝑁𝑗 𝑑𝑡 𝑇 𝑑𝑡 σ𝑗[𝑋𝑗 ] 𝑇 𝑑𝑡
𝑖

Eq. 9
Reactor model summary
Succinctly stated, our problem is to find solution to
𝑄ሶ
− σ𝑁 ℎത 𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉 𝑖=1
= . Eq. 6
𝑑𝑡 σ𝑁
𝑖=1 𝑋𝑖 𝑐𝑝,𝑖

𝑑 𝑋𝑖 σ 𝜔ሶ 𝑖 1 𝑑𝑇
= 𝜔ሶ 𝑖 − 𝑋𝑖 + ; 𝑖 ∈ 1 𝑡𝑜 𝑁 Eq. 9
𝑑𝑡 σ𝑗 𝑋𝑗 𝑇 𝑑𝑡

𝑑𝑉 𝑉 𝑑𝑁𝑖 𝑉 𝑑𝑇
= ෍ +
𝑑𝑡 σ𝑗 𝑁𝑗 𝑑𝑡 𝑇 𝑑𝑡
𝑖
With initial conditions,
𝑇 𝑡 = 0 = 𝑇0 𝑎𝑛𝑑 𝑋𝑖 𝑡 = 0 = 𝑋𝑖 0 .
The reaction rates are to be evaluated from the reaction mechanism.
𝑅 𝑁 𝑁
′ ′′
′′ ′ 𝜈𝑗𝑟 𝜈𝑗𝑟
𝜔ሶ 𝑖 = ෍ 𝜈𝑖𝑟 − 𝜈𝑖𝑟 𝑘𝑓,𝑟 ෑ 𝑋𝑗𝑟 − 𝑘𝑟,𝑟 ෑ 𝑋𝑗𝑟 .
𝑟=1 𝑗=1 𝑗=1
CHEMKIN example – Reactor physical properties
1. Install Ansys FluidStructures_2025_R2 ([Link]
2. Launch CHEMKIN
3. Navigate to the directory <installation directory/samples2025R2>
4. Load sample project file titled closed_homogeneous__CH4_IgnitionDelay_RealGas.ckprj
5. Click on ‘Apply new defaults’ button (if appears)
CHEMKIN example: Understanding the thermo file

H in the above equation is defined as,

𝐻 𝑇 = ∆𝐻𝑓 298 + [𝐻 𝑇 − 𝐻(298)]
CHEMKIN example – Reactant species
 Fuel
Pressure
Sample results

Time
Time
Oxidizer

Temperature

Time
Products
Time

Time

Volume
Intermediate species
Time

Time
Constant volume, fixed mass
reactor
Governing equations – 1
The application of energy conservation to the constant-volume reactor follows closely that of the
constant-pressure reactor, with the major difference being the absence of work in the constant-
volume reactor. The first law takes the form,
𝑑𝑢
ሶ
𝑄=𝑚 .
𝑑𝑡
Following the same line of derivation as the constant pressure reactor, we arrive at
𝑄ሶ
− σ𝑁
𝑖=1 𝑢
ത 𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉
= .
𝑑𝑡 σ𝑁
𝑖=1 𝑋𝑖 𝑐𝑣,𝑖

For ideal gases, 𝑢ത 𝑖 = ℎത𝑖 − 𝑅𝑢 𝑇 and 𝑐𝑣,𝑖 = 𝑐𝑝,𝑖 − 𝑅𝑢 . Substituting these relations to the above expression
.
we obtain,
𝑄ሶ ത
+ 𝑅𝑢 𝑇 σ𝑁 𝜔ሶ 𝑖 − σ𝑁
𝑖=1 ℎ𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉 𝑖=1
= . Eq. 1
𝑑𝑡 σ𝑁
𝑖=1 𝑋𝑖 𝑐𝑝,𝑖 − 𝑅𝑢
Governing equations – 2
In constant-volume explosion problems, the time-rate-of-change of the pressure is of interest. To
calculate dP/dt, we differentiate the ideal-gas law, subject to the constant-volume constraint:
𝑑𝑃 𝑑 σ𝑖 𝑁𝑖 𝑑𝑇
𝑃𝑉 = ෍ 𝑁𝑖 𝑅𝑢 𝑇 ⇒ 𝑉 = 𝑅𝑢 𝑇 + 𝑅𝑢 ෍ 𝑁𝑖 .
𝑑𝑡 𝑑𝑡 𝑑𝑡
𝑖 𝑖
By definition:
𝑁𝑖
𝑋𝑖 ≡ .
𝑉
1 𝑑𝑁𝑖 𝑑 𝑋𝑖
𝜔ሶ 𝑖 ≡ ⇒ = 𝜔ሶ 𝑖 . Eq. 2
𝑉 𝑑𝑡 𝑑𝑡
Substituting these to the P-V relation we obtain,
𝑃 = ෍[𝑋𝑖 ] 𝑅𝑢 𝑇
𝑖
𝑑𝑃 𝑑𝑇
= 𝑅𝑢 𝑇 ෍ 𝜔ሶ 𝑖 + 𝑅𝑢 ෍[𝑋𝑖 ] . Eq. 3
𝑑𝑡
𝑖
𝑑𝑡
𝑖
which completes our simple analysis of homogeneous constant-volume combustion.
Reactor model summary
Succinctly stated, our problem is to find solution to
𝑄ሶ 𝑁 ത
+ 𝑅𝑢 𝑇 σ𝑁 𝜔ሶ 𝑖 − σ𝑖=1 ℎ𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉 𝑖=1
= Eq. 1
𝑑𝑡 σ𝑁
𝑖=1 𝑋𝑖 𝑐𝑝,𝑖 − 𝑅𝑢

𝑑 𝑋𝑖
= 𝜔ሶ 𝑖 ; 𝑖 𝜖 1 𝑡𝑜 𝑁 Eq. 2
𝑑𝑡

𝑑𝑃 𝑑𝑇
= 𝑅𝑢 𝑇 ෍ 𝜔ሶ 𝑖 + 𝑅𝑢 ෍[𝑋𝑖 ] Eq. 3
𝑑𝑡 𝑖
𝑑𝑡
𝑖
With initial conditions,
𝑇 𝑡 = 0 = 𝑇0 𝑎𝑛𝑑 𝑋𝑖 𝑡 = 0 = 𝑋𝑖 0 .
 Fuel
Volume
Sample results

Time
Time
Oxidizer

Temperature

Time
Products
Time

Time

Pressure
Intermediate species
Time

Time
Homogeneous Charge
Compression Ignition
(HCCI) Engine
Governing equations for HCCI engine – 1
Starting with the rate form of the conservation of energy for a fixed-mass system, we write
𝑑𝑢
ሶ
𝑄−𝑊 =𝑚ሶ .
𝑑𝑡
Assume that the only external work is the P-dV work. We get,
𝑑𝑉 𝑑𝑣
ሶ
𝑊=𝑃 = 𝑚𝑃
𝑑𝑡 𝑑𝑡
We arrive at
𝑑𝑢 𝑑𝑣 𝑑ℎ 𝑑𝑃
ሶ
𝑄=𝑚 +𝑃 =𝑚 −𝑉 Eq. 0
𝑑𝑡 𝑑𝑡 𝑑𝑡 𝑑𝑡
We can express the system enthalpy in terms of the system chemical composition as
𝐻 σ𝑁 ത
𝑖=1 𝑁𝑖 ℎ𝑖
ℎ= = .
𝑚 𝑚
Here, 𝑁𝑖 and ℎത 𝑖 are the number of moles and molar enthalpy of species 𝑖, respectively. Differentiating
the above equation, we obtain:
𝑁
𝑑ℎ 1 𝑑𝑁𝑖 𝑑 ℎത 𝑖 𝑑𝑃
= ത
෍ ℎ𝑖 + 𝑁𝑖 −𝑉 . Eq. 1
𝑑𝑡 𝑚 𝑑𝑡 𝑑𝑡 𝑑𝑡
𝑖=1
Governing equations for HCCI engine – 2
Assume ideal gas behavior, that is, ℎത 𝑖 is only a function of temperature. We will have,
𝑑 ℎത 𝑖 𝑑 ℎത 𝑖 𝑑𝑇 𝑑𝑇
= = 𝑐𝑝,𝑖 Eq. 2
𝑑𝑡 𝑑𝑇 𝑑𝑡 𝑑𝑡

Here, 𝑐𝑝,𝑖 is the molar constant pressure specific heat of species 𝑖. From the definition of molar
concentration we can write,
𝑁𝑖
𝑋𝑖 = . Eq. 3
𝑉
We also define the rate of production of species 𝑖 as,
1 𝑑𝑁𝑖
𝜔ሶ 𝑖 ≡ . Eq. 4
𝑉 𝑑𝑡
𝜔ሶ 𝑖 values are calculated from the detailed chemical kinetic mechanisms, as described in the previous
section.
𝑅 𝑁 𝑁
′ ′′
′′ ′ 𝜈𝑗𝑟 𝜈𝑗𝑟
𝜔ሶ 𝑖 = ෍ 𝜈𝑖𝑟 − 𝜈𝑖𝑟 𝑘𝑓,𝑟 ෑ 𝑋𝑗𝑟 − 𝑘𝑟,𝑟 ෑ 𝑋𝑗𝑟 .
𝑟=1 𝑗=1 𝑗=1
Governing equations for HCCI engine – 3
Substitute Eq. 1 into Eq. 0.
𝑁
𝑑𝑁𝑖 𝑑 ℎത 𝑖 𝑑𝑃
ሶ ത
𝑄 = ෍ ℎ𝑖 + 𝑁𝑖 −𝑉 . Eq. 5
𝑑𝑡 𝑑𝑡 𝑑𝑡
𝑖=1
Substitute Eq. 2 and Eq. 4 into Eq. 5.
𝑁
𝑑𝑇 𝑑𝑃
𝑄ሶ = ෍ ℎത 𝑖 𝑉 𝜔ሶ 𝑖 + 𝑁𝑖 𝑐𝑝,𝑖 −𝑉 .
𝑑𝑡 𝑑𝑡
𝑖=1
𝑁
𝑄ሶ 𝑑𝑇 𝑑𝑃
ത
= ෍ ℎ𝑖 𝜔ሶ 𝑖 + [𝑋𝑖 ]𝑐𝑝,𝑖 − .
𝑉 𝑑𝑡 𝑑𝑡
𝑖=1
Rearranging,
𝑄ሶ 𝑑𝑃
+ − σ𝑁 ℎത 𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉 𝑑𝑡 𝑖=1 Eq. 6
= .
𝑑𝑡 σ𝑁
𝑖=1 𝑋𝑖 𝑐𝑝,𝑖

𝑇
We evaluate the enthalpy ℎത 𝑖 as ℎത 𝑖 = ℎത𝑓,𝑖
0
+ ‫𝑇׬‬ 𝑐𝑝,𝑖
ҧ 𝑑𝑇.
𝑟𝑒𝑓
Governing equations for HCCI engine – 4
We have,
𝑄ሶ 𝑑𝑃 ത
+ − σ𝑁
𝑖=1 ℎ𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉 𝑑𝑡 Eq. 6
= .
𝑑𝑡 σ𝑁
𝑖=1 𝑋𝑖 𝑐𝑝,𝑖
ҧ
𝑑𝑃
An expression for can be obtained by using the ideal gas law.
𝑑𝑡

𝑃𝑉 = ෍ 𝑁𝑖 𝑅𝑢 𝑇 ⇒ 𝑃𝑑𝑉 + 𝑉𝑑𝑃 = ෍ 𝑁𝑖 𝑅𝑢 𝑑𝑇 + 𝑑𝑁𝑖 𝑅𝑢 𝑇.

𝑖 𝑖
𝑃𝑑𝑉 + 𝑉𝑑𝑃 σ𝑖 𝑁𝑖 𝑅𝑢 𝑑𝑇 + 𝑑𝑁𝑖 𝑅𝑢 𝑇 𝑑𝑉 𝑑𝑃 𝑑𝑇 σ𝑖 𝑑𝑁𝑖
= ⇒ + = + .
𝑃𝑉 σ𝑗 𝑁𝑗 𝑅𝑢 𝑇 𝑉 𝑃 𝑇 σ𝑗 𝑁𝑗

1 𝑑𝑉 1 𝑑𝑃 1 𝑑𝑇 1 𝑑𝑁𝑖
⇒ + = + ෍
𝑉 𝑑𝑡 𝑃 𝑑𝑡 𝑇 𝑑𝑡 σ 𝑗 𝑁𝑗 𝑑𝑡 Eq. 7
𝑖

𝑑𝑉
At this point, we can inject an expression for from engine kinematics.
𝑑𝑡
Engine kinematics
From simple trigonometry,
𝑠 𝜃 = 𝑎𝑐𝑜𝑠𝜃 + 𝐿2𝑟 − 𝑎2 sin2 𝜃
TDC
In engine modeling, we typically care about how far the piston has Cylinder
moved down from Top Dead Center, not its absolute distance from 𝑥(𝜃) boundary
the crankshaft. At TDC (𝜃 = 0), the piston is at its absolute highest
point. So, we have 𝑠𝑚𝑎𝑥 = 𝑎 + 𝐿𝑟 . The instantaneous downward
displacement of the piston from the TDC (𝑥 𝜃 ) is given by: Piston
𝑥 𝜃 = 𝑠𝑚𝑎𝑥 − 𝑠(𝜃).
𝐿𝑟
𝑥 𝜃 = 𝐿𝑟 + 𝑎 − 𝑎𝑐𝑜𝑠𝜃 − 𝐿2𝑟 − 𝑎 2 sin2 𝜃
𝑠(𝜃)
To convert distance to volume, we multiply 𝑥 𝜃 by the piston area
𝜋𝐵 2
. Finally, the cylinder volume is obtained by adding the clearance 𝜃
4
volume. The final expression is shown below. a
𝜋𝐵 2 O
𝑉𝑐𝑦𝑙 𝜃 = 𝑉𝑐𝑙𝑒𝑎𝑟𝑛𝑎𝑐𝑒 + 𝐿𝑟 + 𝑎 − acos 𝜃 − 𝐿2𝑟 − 𝑎 2 sin2 𝜃 Eq. 8
4
Governing equations for HCCI engine – 5
From engine kinematics
𝜋𝐵 2
𝑉𝑐𝑦𝑙 𝜃 = 𝑉𝑐𝑙𝑒𝑎𝑟𝑛𝑎𝑐𝑒 + 𝐿𝑟 + 𝑎 − acos 𝜃 − 𝐿2𝑟 − 𝑎 2 sin2 𝜃 .
4
Hence,
𝑑𝑉 𝑑𝑉 𝑑𝜃 𝜋𝐵 2 𝑎𝑐𝑜𝑠𝜃
= =Ω 𝑎𝑠𝑖𝑛𝜃 1 + , Eq. 9
𝑑𝑡 𝑑𝜃 𝑑𝑡 4 2 2 2
𝐿𝑟 − 𝑎 sin 𝜃
here Ω is the engine speed in radians per second.
We can substitute Eq. 9 into Eq. 7 to obtain,
1 𝜋𝐵 2 𝑎𝑐𝑜𝑠𝜃 1 𝑑𝑃 1 𝑑𝑇 1 𝑑𝑁𝑖
Ω 𝑎𝑠𝑖𝑛𝜃 1 + + = + ෍
𝑉 4 2 2
𝐿𝑟 − 𝑎 sin 𝜃 2 𝑃 𝑑𝑡 𝑇 𝑑𝑡 σ 𝑁
𝑗 𝑗 𝑑𝑡
𝑖
1 𝜋𝐵 2 𝑎𝑐𝑜𝑠𝜃 1 𝑑𝑃 1 𝑑𝑇 σ 𝜔ሶ 𝑖
⇒ Ω 𝑎𝑠𝑖𝑛𝜃 1 + + = + Eq. 10
𝑉 4 𝐿2𝑟 − 𝑎 2 sin2 𝜃 𝑃 𝑑𝑡 𝑇 𝑑𝑡 σ𝑗[𝑋𝑗 ]
Governing equations for HCCI engine – 6
The species molar concentrations, 𝑋𝑖 change with time as a result of both chemical reactions and
changing volume, i.e.,
𝑁𝑖
𝑑 𝑋𝑖 𝑑 1 𝑑𝑁𝑖 𝑁𝑖 𝑑𝑉 𝑋𝑖 𝑑𝑉
= 𝑉 = − 2 = 𝜔ሶ 𝑖 − . Eq. 11
𝑑𝑡 𝑑𝑡 𝑉 𝑑𝑡 𝑉 𝑑𝑡 𝑉 𝑑𝑡

The first term accounts for chemical production and the second term accounts for changing volume.
Substituting Eq. 11 into Eq. 9 gives us,
𝑑 𝑋𝑖 𝑋𝑖 𝑑𝑉 𝑋𝑖 𝜋𝐵 2 𝑎𝑐𝑜𝑠𝜃
= 𝜔ሶ 𝑖 − = 𝜔ሶ 𝑖 − Ω 𝑎𝑠𝑖𝑛𝜃 1 + . Eq. 12
𝑑𝑡 𝑉 𝑑𝑡 𝑉 4 2 2
𝐿𝑟 − 𝑎 sin 𝜃2
Reactor Summary
Succinctly stated, our problem is to find solution to
𝑄ሶ 𝑑𝑃
+ − σ𝑁 ℎത 𝑖 𝜔ሶ 𝑖
𝑑𝑇 𝑉 𝑑𝑡 𝑖=1
= Eq. 6
𝑑𝑡 σ𝑁𝑖=1 𝑋𝑖 𝑐𝑝,𝑖

𝑑 𝑋𝑖 𝑋𝑖 𝑑𝑉
= 𝜔ሶ 𝑖 − ; 𝑖 𝜖 1 𝑡𝑜 𝑁 Eq. 12
𝑑𝑡 𝑉 𝑑𝑡

1 𝑑𝑃 1 𝑑𝑇 1 𝑑𝑁𝑖 1 𝑑𝑉
= + ෍ − Eq. 10
𝑃 𝑑𝑡 𝑇 𝑑𝑡 σ 𝑗 𝑁𝑗 𝑑𝑡 𝑉 𝑑𝑡
𝑖
𝑑𝑉 𝜋𝐵 2 𝑎𝑐𝑜𝑠𝜃
=Ω 𝑎𝑠𝑖𝑛𝜃 1 + Eq. 8
𝑑𝑡 4 𝐿2𝑟 − 𝑎 2 sin2 𝜃

With initial conditions,

𝑇 𝑡 = 0 = 𝑇0 , 𝑃 𝑡 = 0 = 𝑃0 , 𝑎𝑛𝑑 𝑋𝑖 𝑡 = 0 = 𝑋𝑖 0 .
Woschni heat transfer model
During operation, the engine will lose thermal energy to the colder cylinder walls and cylinder heads,
which are actively cooled. Hence, the heat loss from the gases to the solid walls should be taken into
account for an accurate modelling of the process. The heat loss is calculated according to this:
𝑄 = 𝐴ℎ(𝑇 − 𝑇𝑤𝑎𝑙𝑙 )
In reduced order models such as those we will use in this course, 𝑇𝑤𝑎𝑙𝑙 is user specified, and ℎ is
obtained from Nusselt number correlations, as follows.
ℎ𝐵
𝑁𝑢ℎ = = 𝑎𝑅𝑒 𝑏 𝑃𝑟 𝑐
𝜆
ഥ
𝜌 𝑤𝐵
Here, a, b, c are user-specified inputs. The Reynolds number 𝑅𝑒 = is calculated based on the
𝜇
average gas velocity (𝑤) ഥ inside the combustor. The average gas velocity inside the combustor is
estimated based on Woschni correlations.
𝐶12 𝑣𝑠𝑤𝑖𝑟𝑙 𝑉𝑑 𝑇𝑖
𝑤
ഥ = 𝐶11 + 𝑆𝑝 + 𝐶2 (𝑃 − 𝑃𝑚 )
𝑆𝑝 𝑃 𝑉
𝑖 𝑖
Here, 𝐶11 , 𝐶12 , and 𝐶2 are modelling parameters, 𝑣𝑠𝑤𝑖𝑟𝑙 is the swirl velocity, 𝑉𝑑 is the displacement
volume, 𝑃𝑚 is the motored cylinder pressure, and 𝑇𝑖 , 𝑉𝑖 , and 𝑃𝑖 are the initial temperature, volume, and
pressure inside the cylinder, respectively.
Woschni heat transfer model
𝐶12 𝑣𝑠𝑤𝑖𝑟𝑙 𝑉𝑑 𝑇𝑖
𝑤(𝜃)
ഥ = 𝐶11 + 𝑆𝑝 + 𝐶2 (𝑃(𝜃) − 𝑃𝑚 (𝜃))
𝑆𝑝 𝑃𝑖 𝑉𝑖
Here, 𝐶11 , 𝐶12 , and 𝐶2 are modelling parameters, 𝑣𝑠𝑤𝑖𝑟𝑙 is the swirl velocity, 𝑉𝑑 is the displacement
volume, 𝑃𝑚 is the motored cylinder pressure, and 𝑇𝑖 , 𝑉𝑖 , and 𝑃𝑖 are the initial temperature, volume, and
pressure inside the cylinder, respectively.

We may use different sets of values for 𝐶11 , 𝐶12 , and 𝐶2 during the compression, combustion, and
expansion intervals, respectively. The motored cylinder pressure is obtained by assuming isentropic
compression and expansion.
𝑉𝑖 𝛾
𝑃𝑚 𝜃 = 𝑃𝑖
𝑉 𝜃
CHEMKIN example: Launch procedure
1. Install Ansys FluidStructures_2025_R2 ([Link]
2. Launch CHEMKIN
3. Navigate to the directory <installation directory/samples2025R2>
4. Load sample project file titled ic_engine__hcci_heat_loss_methane.ckprj
5. Click on the ‘Apply new defaults’ button (if it appears)
CHEMKIN example: Understanding the thermo file

H in the above equation is defined as,

𝐻 𝑇 = ∆𝐻𝑓 298 + [𝐻 𝑇 − 𝐻(298)]
CHEMKIN example – Piston movement option
CHEMKIN example – Piston movement option
Conventional opposed piston engine

Opposed piston opposed cylinder engine

CHEMKIN example – Engine parameters
CHEMKIN example – Basic model parameters
CHEMKIN example – Heat transfer parameters
CHEMKIN example – Reactant species
Understanding the solution variables
CA heat release (10%, 50%, 90%): The specific crank angles at which 10%, 50%, and 90% of the
total cumulative heat release have occurred.

P-V work IVC-EVO: The indicated work done by the gas on the piston, calculated by integrating the
in-cylinder pressure over the cylinder volume.
𝐸𝑉𝑂
𝑊𝐼𝑉𝐶−𝐸𝑉𝑂 = න 𝑃𝑑𝑉
𝐼𝑉𝐶
IMEP IVC-EVO: The theoretical constant pressure that, if applied to the piston during the power
stroke would produce the same work as the actual cycle.
𝐼𝑀𝐸𝑃 = 𝑊/𝑉𝑑

𝑊𝑁
Power IVC-EVO: 𝑃 =
2

𝑃
Torque IVC-EVO: 𝜏 = 2𝜋𝑁
60
 Fuel
Volume
Sample results

Time
Time
Oxidizer

Temperature

Time
Products
Time

Time

Pressure
Intermediate species
Time

Time