Governing Equations

Combustion
This feature is available for the Advanced module users only.
Under certain conditions a mixture consisting of the several substances can react. If
energy is released in the reaction, it is referred to as combustion. FloEFD can account for
the thermal effects of chemical reactions related to the combustion of gas-phase mixtures.
A model implemented in FloEFD refers to the equilibrium approach to consideration of
combustion products, where the several substances mixed up to the molecular level react
instantly until the chemical equilibrium is achieved. Final composition of the reacting
mixture in equilibrium determines the resultant temperature of mixture. Both the
temperature and composition of the resulting mixture at given pressure are obtained from
the initial composition and enthalpies of the components .
If an isolated system is considered, the amount of substances entered into the reaction after
an infinite period of time depends on the reacting ability (valence) of atoms of the
electrically neutral mixture. Introducing the binary mixture ratio Km as the ratio of the
oxidiser mass to the fuel mass allows to determine the stoichiometric mixture ratio

Kmst

at

which reacting components entirely change into products of combustion, i.e. the situation
when there is no vacant maximal valences among all atoms in the mixture. In accordance
with this assumption the mixture can be considered as lean ( Km > Kmst ) or rich ( Km < Kmst )
and amount of residual fuel or residual oxidiser can be calculated.
Method of calculation of the equilibrium state of an isolated volume of mixture bases on
finding the maximal entropy of the system. Entropy can be expressed as:

S=

k
R Tn
0
( pi )

=
S
n
S i R 0 ln 0 i ni

i
i
v
i =1
i =1
k

where: ni is the mole per mass unit;

partial pressure

(1.39)

S i( pi ) is the entropy of the i-th component at the

pi = R0T ni / v , which is achieved at equilibrium; v is the specific

volume of the entire system;

S i0

is the standard entropy of the i-th component.

The following additional conditions are required to find the extremal of given functional:
Total internal energy for the isolated system does not change;
Mass of chemical elements in the isolated system does not change;
Entire system is electrically neutral;
Equation of state establishes the relations between thermodynamic state and
composition of the system.

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Thus, the problem of finding the maximal entropy S reduces to the problem of conditional
extremum (Ref. 5, Ref. 6, Ref. 7, Ref. 8).
Using the solution of the equilibrium problem mentioned above, the thermodynamic
closure of the transport equations in the form provided in Eq. (1.17) is constructed.
Accordingly, all substances in the mixture are divided into two conventional groups, one
is called Fuel, and another is Oxidiser. Each of these groups can consist of several
substances (arbitrary in general case). For each group the transport equation (1.25) is
solved, and transport properties apply to the entire group. Mixing occurs between both
groups as well. Thus, the conservation of atoms is ensured for the fluid/oxidiser pair. Such
procedure requires limited number of transport equations. The equation of state is
calculated once before the start of solver and is stored in tabular form. The table contains
thermodynamic and thermophysical properties of mixture within user-defined ranges of
operational temperature and pressure.

Limited Combustion Rate

Equilibrium approach implies that the combustion starts immediately upon mixing.
If some fuel/oxidiser mixture is considered at room temperature, according to the
equilibrium model and depending on the mixture ratio, this mixture is the product, or
mixture of product and one of the components. If a low-temperature mixture is set
somewhere inside the computational domain or at an inlet, it corresponds to the cold
products of combustion. To achieve the expected combustion temperature it is necessary to
provide supply of pure oxidiser and fuel into the combustion region. Inability to treat
premixed components is the limitation of equilibrium approach.
Limited combustion rate option extends the equilibrium model to the case of premixed
combustion. Introducing a conventional product allows postulating a single reaction
irreversible mechanism that can be expressed as:
K 2 (T )
M O + M F
M p

where: M0, MF, MP are the pseudo molecules of oxidiser, fuel and product respectively;

K2(T) is the reaction rate parameter, which depends on temperature.

Parameter K2 determines the dependency of reaction rate on temperature. The combustion
rate is high where the temperature overcomes the ignition temperature specified by user,
and zero otherwise. Particularly,

K2 =

1
Rign 1 + tanh C ign (T Tign ) ,
2

where: Rign = 1 105 [mol], Cign = 0.2 are the coefficients of the model, T is the current
temperature, Tign is the ignition temperature.

FloEFD FE10 Technical Reference

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Governing Equations

The product that appears in the reaction is transferred over a fluid region in accordance
with the following equation:
2

t Z P
Z P

(
1 ZP )

+
ui Z P +
= mP
(1 YF )YF K2

t
xi
mO mF
Sc Sct xi

where: ZP is the mass fraction of the combustion product; YF is the mass fraction of the
fuel, is the density; , t are the laminar and turbulent viscosities; Sc, Sct are the
Schmidts laminar and turbulent numbers; mO, mF, mP are the molar masses of the
oxidiser, fuel and product respectively; K2 is the reaction rate parameter.
In this model the equation of state has the following form:

h(T , p,YF , Z p ) = yO hO + y F hF + y P hP
y
y
y
(T , p,YF , Z p ) = O + F + P
O F P

where: hO, hF, hP are the enthalpies of the oxidiser, fuel and product; O, F, P are the
densities of the oxidiser, fuel and product at given pressure and temperature;
yO = (1 - YF)(1 - ZP), yF = YF (1 - ZP), yP = ZP are the mass fractions of the oxidiser
residue, fuel residue and product.
Under certain conditions this model requires simulation of an igniter to start the
combustion.

Boundary Conditions and Engineering Devices

Internal Flow Boundary Conditions
For internal flows, i.e., flows inside models, FloEFD offers the following two options of
specifying the flow boundary conditions: manually at the model inlets and outlets (i.e.
model openings), or to specify them by transferring the results obtained in another
FloEFD calculation in the same coordinate system (if necessary, the calculation can be
performed with another model, the only requirement is the flow regions at the boundaries
must coincide).
With the first option, all the model openings are classified into "pressure" openings,
"flow" openings, and "fans", depending on the flow boundary conditions which you
intend to specify on them.

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