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Chapter 14.

Modeling Non-Premixed
Combustion
In non-premixed combustion, fuel and oxidizer enter the reaction zone
in distinct streams. This is in contrast to premixed systems, in which
reactants are mixed at the molecular level before burning. Examples of
non-premixed combustion include methane combustion, pulverized coal
furnaces, and diesel (compression) internal-combustion engines.
Under certain assumptions, the thermochemistry can be reduced to a
single parameter: the mixture fraction. The mixture fraction, denoted
by f, is the mass fraction that originated from the fuel stream. In other
words, it is the local mass fraction of burnt and unburnt fuel stream
elements (C, H, etc.) in all the species (CO
2
, H
2
O, O
2
, etc.). The
approach is elegant because atomic elements are conserved in chemical
reactions. In turn, the mixture fraction is a conserved scalar quantity,
and therefore its governing transport equation does not have a source
term. Combustion is simplified to a mixing problem, and the difficulties
associated with closing non-linear mean reaction rates are avoided. Once
mixed, the chemistry can be modeled as in chemical equilibrium, or near
chemical equilibrium with the laminar flamelet model.
These models are presented in the following sections:
• Section 14.1: Description of the Equilibrium Mixture Fraction/PDF
Model
• Section 14.2: Modeling Approaches for Non-Premixed Equilibrium
Chemistry
• Section 14.3: User Inputs for the Non-Premixed Equilibrium Model
• Section 14.4: The Laminar Flamelet Model
• Section 14.5: Adding New Species to the prePDF Database
c Fluent Inc. November 28, 2001 14-1
Modeling Non-Premixed Combustion
14.1 Description of the Equilibrium Mixture Fraction/
PDF Model
The non-premixed modeling approach involves the solution of transport
equations for one or two conserved scalars (the mixture fractions). Equa-
tions for individual species are not solved. Instead, species concentra-
tions are derived from the predicted mixture fraction fields. The ther-
mochemistry calculations are preprocessed in prePDF and tabulated for
look-up in FLUENT. Interaction of turbulence and chemistry is accounted
for with a probability density function (PDF).
Information about the non-premixed mixture fraction/PDF model is pre-
sented in the following subsections:
• Section 14.1.1: Benefits and Limitations of the Non-Premixed Ap-
proach
• Section 14.1.2: Details of the Non-Premixed Approach
• Section 14.1.3: Restrictions and Special Cases for Non-Premixed
Modeling
See Section 14.2 for an overview of modeling and solution procedures,
and Section 14.3 for instructions on using the model.
14.1.1 Benefits and Limitations of the Non-Premixed Approach
Advantages of the Non-Premixed Approach
The non-premixed modeling approach has been specifically developed for
the simulation of turbulent diffusion flames with fast chemistry. For such
systems, the method offers many benefits over the finite rate formulation
described in Chapter 13. The non-premixed model allows intermediate
(radical) species prediction, dissociation effects, and rigorous turbulence-
chemistry coupling. The method is computationally efficient in that it
does not require the solution of a large number of species transport equa-
tions. When the underlying assumptions are valid, the non-premixed
approach is preferred over the finite rate formulation.
14-2 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
Limitations of the Non-Premixed Approach
As detailed in Section 14.1.2, the non-premixed approach can be used
only when your reacting flow system meets several requirements. First,
the FLUENT implementation requires that the flow be turbulent. Sec-
ond, the reacting system includes a fuel stream, an oxidant stream, and,
optionally, a secondary stream (another fuel or oxidant, or a non-reacting
stream). Finally, the chemical kinetics must be rapid so that the flow is
near chemical equilibrium. These issues are detailed in Sections 14.1.2
and 14.1.3.
Note that the non-premixed model can be used only with the segregated !
solver; it is not available with the coupled solvers.
14.1.2 Details of the Non-Premixed Approach
Definition of the Mixture Fraction
The basis of the non-premixed modeling approach is that under a certain
set of simplifying assumptions, the instantaneous thermochemical state
of the fluid is related to a conserved scalar quantity known as the mixture
fraction f. The mixture fraction can be written in terms of the atomic
mass fraction as [213]
f =
Z
i
−Z
i,ox
Z
i,fuel
−Z
i,ox
(14.1-1)
where Z
i
is the elemental mass fraction for some element, i. The sub-
script ox denotes the value at the oxidizer stream inlet and the subscript
fuel denotes the value at the fuel stream inlet. If the diffusion coefficients
for all species are equal, then Equation 14.1-1 is identical for all elements,
and the mixture fraction definition is unique. The mixture fraction is
thus the elemental mass fraction that originated from the fuel stream.
Note that this mass fraction includes all elements from the fuel stream,
including inert species such as N
2
, and any oxidizing species mixed with
the fuel, such as O
2
.
If a secondary stream (another fuel or oxidant, or a non-reacting stream)
is included, the fuel and secondary mixture fractions are simply the mass
c Fluent Inc. November 28, 2001 14-3
Modeling Non-Premixed Combustion
fractions of the fuel and secondary streams. The sum of all three mixture
fractions in the system (fuel, secondary stream, and oxidizer) is always
equal to 1:
f
fuel
+f
sec
+f
ox
= 1 (14.1-2)
This indicates that only points on the plane ABC (shown in Figure 14.1.1)
in the mixture fraction space are valid. Consequently, the two mixture
fractions, f
fuel
and f
sec
, cannot vary independently; their values are valid
only if they are both within the triangle OBC shown in Figure 14.1.2.
f
ox
B
C
A
O
f
fuel
f
sec
1
1
1
0
Figure 14.1.1: Relationship of f
fuel
, f
sec
, and f
ox
FLUENT discretizes the triangle OBC as shown in Figure 14.1.2. Es-
sentially, the primary mixture fraction, f
fuel
, is allowed to vary between
zero and one, as for the single mixture fraction case, while the secondary
mixture fraction lies on lines with the following equation:
f
sec
= p
sec
×(1 −f
fuel
) (14.1-3)
where p
sec
is the normalized secondary mixture fraction and is the value
at the intersection of a line with the secondary mixture fraction axis.
14-4 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
p
sec
f
f
fuel
sec
1
1
0
O
C
B
Figure 14.1.2: Relationship of f
fuel
, f
sec
, and p
sec
Note that unlike f
sec
, p
sec
is bounded between zero and one, regardless
of the f
fuel
value.
An important characteristic of the normalized secondary mixture frac-
tion, p
sec
, is its assumed statistical independence from the fuel mixture
fraction, f
fuel
. Note that unlike f
sec
, p
sec
is not a conserved scalar. The
normalized mixture fraction definition for the second scalar variable is
used everywhere except when defining the rich limit for a secondary fuel
stream, which is defined in terms of f
sec
.
Transport Equations for the Mixture Fraction
Under the assumption of equal diffusivities, the species equations can
be reduced to a single equation for the mixture fraction, f. The re-
action source terms in the species equations cancel, and thus f is a
conserved quantity. While the assumption of equal diffusivities is prob-
lematic for laminar flows, it is generally acceptable for turbulent flows
where turbulent convection overwhelms molecular diffusion. The mean
(time-averaged) mixture fraction equation is
c Fluent Inc. November 28, 2001 14-5
Modeling Non-Premixed Combustion

∂t
(ρf) +∇· (ρvf) = ∇·

µ
t
σ
t
∇f

+S
m
+S
user
(14.1-4)
The source term S
m
is due solely to transfer of mass into the gas phase
from liquid fuel droplets or reacting particles (e.g., coal). S
user
is any
user-defined source term.
In addition to solving for the mean mixture fraction, FLUENT solves a
conservation equation for the mean mixture fraction variance, f

2
[105]:

∂t

ρf

2

+∇·

ρvf

2

= ∇·

µ
t
σ
t
∇f

2

+C
g
µ
t


2
f

−C
d
ρ

k
f

2
+S
user
(14.1-5)
where f

= f − f. The constants σ
t
, C
g
, and C
d
take the values 0.85,
2.86, and 2.0, respectively, and S
user
is any user-defined source term.
The mixture fraction variance is used in the closure model describing
turbulence-chemistry interactions (see below).
For a two-mixture-fraction problem, f
fuel
and f

2
fuel
are obtained from
Equations 14.1-4 and 14.1-5 by substituting f
fuel
for f and f

2
fuel
for f

2
.
f
sec
is obtained from Equation 14.1-4 by substituting f
sec
for f. p
sec
is
then calculated using Equation 14.1-3, and p

2
sec
is obtained by solving
Equation 14.1-5 with p
sec
substituted for f. Solution for p

2
sec
instead of
f

2
sec
is justified by the fact that the amount of the secondary stream is
relatively small compared with the total mass flow rate. To a first-order
approximation, the variances in p
sec
and f
sec
are relatively insensitive to
f
fuel
, and therefore p

2
sec
is essentially the same as f

2
sec
.
The Non-Premixed Model for LES
For large eddy simulations (LES), an equation for the mean mixture
fraction is solved, which is identical in form to Equation 14.1-4 except
that µ
t
is the subgrid-scale viscosity.
A transport equation is not solved for the mixture fraction variance.
Instead, it is modeled as
14-6 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
f

2
= C
var
L
2
sgs
|∇f|
2
(14.1-6)
where
C
var
= user-adjustable constant
L
sgs
= subgrid length scale
Mixture Fraction vs. Equivalence Ratio
The mixture fraction definition can be understood in relation to common
measures of reacting systems. Consider a simple combustion system
involving a fuel stream (F), an oxidant stream (O), and a product stream
(P) symbolically represented at stoichiometric conditions as
F +r O →(1 +r) P (14.1-7)
where r is the air-to-fuel ratio on a mass basis. Denoting the equivalence
ratio as φ, where
φ =
(air/fuel)
actual
(air/fuel)
stoichiometric
(14.1-8)
the reaction in Equation 14.1-7, under more general mixture conditions,
can then be written as
φ F +r O →(φ +r) P (14.1-9)
Looking at the left side of this equation, the mixture fraction for the
system as a whole can then be deduced to be
f =
φ
φ +r
(14.1-10)
Equation 14.1-10 is an important result, allowing the computation of
the mixture fraction at stoichiometric conditions (φ = 1) or at fuel-rich
conditions (e.g., φ > 2).
c Fluent Inc. November 28, 2001 14-7
Modeling Non-Premixed Combustion
Relationship of f to Species Mass Fraction, Density, and Temperature
The power of the mixture fraction modeling approach is that the chem-
istry is reduced to one or two conserved mixture fractions. All thermo-
chemical scalars (species mass fraction, density, and temperature) are
uniquely related to the mixture fraction(s). Given a description of the
reacting system chemistry, and certain other restrictions on the system
(see Section 14.1.3), the instantaneous mixture fraction value at each
point in the flow field can be used to compute the instantaneous values
of individual species mole fractions, density, and temperature.
If, in addition, the reacting system is adiabatic, the instantaneous val-
ues of mass fractions, density, and temperature depend solely on the
instantaneous mixture fraction, f:
φ
i
= φ
i
(f) (14.1-11)
for a single fuel-oxidizer system. If a secondary stream is included, the
instantaneous values will depend on the instantaneous fuel mixture frac-
tion, f
fuel
, and the secondary partial fraction, p
sec
:
φ
i
= φ
i
(f
fuel
, p
sec
) (14.1-12)
In Equations 14.1-11 and 14.1-12, φ
i
represents the instantaneous species
mass fraction, density, or temperature. In the case of non-adiabatic
systems, this relationship generalizes to
φ
i
= φ
i
(f, H

) (14.1-13)
for a single mixture fraction system, where H

is the instantaneous en-
thalpy (identical to H as defined in Equation 11.2-7):
H

=
¸
j
m
j
H
j
=
¸
j
m
j
¸

T
T
ref,j
c
p,j
dT +h
0
j
(T
ref,j
)
¸
(14.1-14)
If a secondary stream is included,
14-8 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
φ
i
= φ
i
(f
fuel
, p
sec
, H

) (14.1-15)
Examples of non-adiabatic flows include systems with radiation, heat
transfer through walls, heat transfer to/from discrete phase particles or
droplets, and multiple inlets at different temperatures. Additional detail
about the mixture fraction approach in such non-adiabatic systems is
provided on page 14-18.
The details of the functional relationship between φ
i
(species mass frac-
tion, density, and temperature) and mixture fraction (Equations 14.1-11
through 14.1-15) depend on the description of the system chemistry. You
can choose to describe this relationship using the flame sheet (mixed-is-
burned), equilibrium chemistry, or non-equilibrium chemistry (flamelet)
model, as described below.
Models Describing the Sy stem Chemistry
FLUENT provides three options for description of the system chemistry
when you use the non-premixed modeling approach. These options are:
• The Flame Sheet Approximation (Mixed-is-Burned): The simplest
reaction scheme is the flame sheet or “mixed-is-burned” approx-
imation. This approach assumes that the chemistry is infinitely
fast and irreversible, with fuel and oxidant species never coexist-
ing in space and complete one-step conversion to final products.
This description allows species mass fractions to be determined di-
rectly from the given reaction stoichiometry, with no reaction rate
or chemical equilibrium information required. This simple system
description yields straight line relationships between the species
mass fractions and the mixture fraction, as shown in Figure 14.1.3.
Because no reaction rate or equilibrium calculations are required,
the flame sheet approximation is easily computed and yields a rapid
calculation. However, the flame sheet model is limited to the pre-
diction of single-step reactions and cannot predict intermediate
species formation or dissociation effects. This often results in a se-
rious overprediction of peak flame temperature, especially in those
c Fluent Inc. November 28, 2001 14-9
Modeling Non-Premixed Combustion
systems that involve very high temperature (e.g., systems using
pre-heat or oxygen-enrichment).
• Equilibrium Assumption: The equilibrium model assumes that the
chemistry is rapid enough for chemical equilibrium to always exist
at the molecular level. An algorithm based on the minimization
of Gibbs free energy [120] is used to compute species mole frac-
tions from f. Figure 14.1.4 shows the resulting mole fractions for
a reacting system that includes 10 species in the combustion of
methane in air.
The equilibrium model is powerful since it can predict the forma-
tion of intermediate species and it does not require a knowledge of
detailed chemical kinetic rate data. Instead of defining a specific
multi-step reaction mechanism (see Chapter 13), you simply define
the important chemical species that will be present in the system.
FLUENT then predicts the mole fraction of each species based on
chemical equilibrium.
FLUENT allows you to restrict the full equilibrium calculation to
those situations in which the instantaneous mixture fraction is be-
low a specified rich limit, f
rich
. In fuel-rich regions (e.g., equivalence
ratio greater than 1.5 ) when the instantaneous mixture fraction
exceeds f
rich
, FLUENT assumes that the combustion reaction is
extinguished and that unburned fuel coexists with reacted mate-
rial. In such fuel-rich regions the composition at a given value of
mixture fraction is computed from the composition of the limiting
mixture (f=f
rich
) and that of the fuel inlet stream (f=1) based on
a known stoichiometry. The stoichiometry is either supplied by you
or determined automatically from chemical equilibrium at the rich
limit (f=f
rich
). This approach, known as the partial equilibrium
approach, allows you to bypass complex equilibrium calculations
in the rich flame region. The latter are time-consuming to com-
pute and may not be representative of the real combustion process.
When a full equilibrium approach is required, you can simply define
the rich limit as f
rich
= 1.0.
Guidelines on the choice of which species to include in the equi-
librium calculation are provided in Section 14.3. The species you
include must exist in the chemical database accessed by prePDF.
14-10 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
Note that the species included in the equilibrium calculation should
probably not include NO
x
species, as the NO
x
reaction rates are
slow and should not be treated using an equilibrium assumption.
Instead, NO
x
concentration is predicted most accurately using the
FLUENT NO
x
postprocessor where finite rate chemical kinetics are
incorporated.
• Non-Equilibrium Chemistry (Flamelet Model): In combustion mod-
els where non-equilibrium effects are important, the assumption of
local chemical equilibrium can lead to unrealistic results. Typ-
ical cases in which the equilibrium assumption breaks down are
modeling the rich side of hydrocarbon flames, predicting the inter-
mediate species that govern NO
x
formation, and modeling lift-off
and blow-off phenomena in jet flames.
Several approaches are available to overcome these modeling diffi-
culties on a case-by-case basis; in FLUENT the partial-equilibrium/
rich-limit approximation (described above) can be used to model
the fuel-rich side of the hydrocarbon flames. Flamelet models have
been proposed as a more general solution to the problem of mod-
erate non-equilibrium flame chemistry. See Section 14.4 for details
about the laminar flamelet model in FLUENT.
PDF Modeling of Turbulence-Chemistry Interaction
Equations 14.1-11 through 14.1-15 describe the instantaneous relation-
ships between mixture fraction and species mass fraction, density, and
temperature as given by the equilibrium, flamelet, or mixed-is-burned
chemistry model. The FLUENT prediction of the turbulent reacting flow,
however, is concerned with prediction of the time-averaged values of these
fluctuating scalars. How these time-averaged values are related to the
instantaneous values depends on the turbulence-chemistry interaction
model. FLUENT applies the assumed shape probability density function
(PDF) approach as its closure model when the non-premixed modeling
approach is used. The PDF closure model is described in this section.
c Fluent Inc. November 28, 2001 14-11
Modeling Non-Premixed Combustion
M
a
s
s

F
r
a
c
t
i
o
n
,

Y


a
n
d

E
n
t
h
a
l
p
y
,

h
Mixture Fraction, f
0 1 f
st
h
Y
F
Y
O
Y
P
Figure 14.1.3: Species Mass Fractions and Enthalpy Derived Using the
Flame Sheet Approximation
1.00E+00
8.00E-01
6.00E-01
4.00E-01
2.00E-01
0.00E+00
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
prePDF V4.00
KEY
Fluent Inc.
Mixture Fraction F
M
o
l
e

F
r
a
c
t
i
o
n
INSTANTANEOUS SPECIES COMPOSITION
CHEMICAL EQUILIBRIUM
H2
CO
N2
H2O
CO2
O2
CH4
Figure 14.1.4: Species Mole Fractions Computed Based on Chemical
Equilibrium
14-12 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
Description of the Probability Density Function
The probability density function, written as p(f), can be thought of as
the fraction of time that the fluid spends at the state f. Figure 14.1.5
illustrates this concept. The fluctuating value of f, plotted on the right
side of the figure, spends some fraction of time in the range denoted as
∆f. p(f), plotted on the left side of the figure, takes on values such that
the area under its curve in the band denoted, ∆f, is equal to the fraction
of time that f spends in this range. Written mathematically,
p(f) ∆f = lim
T→∞
1
T
¸
i
τ
i
(14.1-16)
where T is the time scale and τ
i
is the amount of time that f spends
in the ∆f band. The shape of the function p(f) depends on the nature
of the turbulent fluctuations in f. In practice, p(f) is expressed as a
mathematical function that approximates the PDF shapes that have
been observed experimentally.

τ
i
τ
i
ƒ
ƒ
ƒ
ƒ
p( )
Figure 14.1.5: Graphical Description of the Probability Density Func-
tion, p(f)
c Fluent Inc. November 28, 2001 14-13
Modeling Non-Premixed Combustion
Derivation of Mean Scalar Values from the Instantaneous Mixture Fraction
The probability density function p(f), describing the temporal fluctua-
tions of f in the turbulent flow, has the very beneficial property that it
can be used to compute time-averaged values of variables that depend
on f. Time-averaged values of species mole fractions and temperature
can be computed (in adiabatic systems) as
φ
i
=

1
0
p(f)φ
i
(f)df (14.1-17)
for a single mixture fraction system. When a secondary stream exists,
the average values are calculated as
φ
i
=

1
0

1
0
p
1
(f
fuel
)p
2
(p
sec

i
(f
fuel
, p
sec
)df
fuel
dp
sec
(14.1-18)
where p
1
is the PDF of f
fuel
and p
2
is the PDF of p
sec
. Here, statis-
tical independence of f
fuel
and p
sec
is assumed, so that p(f
fuel
, p
sec
) =
p
1
(f
fuel
)p
2
(p
sec
).
Similarly, the true time-averaged fluid density, ρ, can be computed as
1
ρ
=

1
0
p(f)
ρ(f)
df (14.1-19)
for a single mixture fraction system, and
1
ρ
=

1
0

1
0
p
1
(f
fuel
)p
2
(p
sec
)
ρ(f
fuel
, p
sec
)
df
fuel
dp
sec
(14.1-20)
when a secondary stream exists. ρ(f) or ρ(f
fuel
, p
sec
) is the instantaneous
density obtained using the instantaneous species mole fractions and tem-
perature in the gas law equation. Equations 14.1-19 and 14.1-20 provide
a more accurate description of the time-averaged density than the alter-
nate approach of applying the gas law using time-averaged species and
temperature.
14-14 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
Using Equations 14.1-17 and 14.1-19 (or Equations 14.1-18 and 14.1-20),
it remains only to specify the shape of the function p(f) (or p
1
(f
fuel
) and
p
2
(p
sec
)) in order to determine the local time-averaged state of the fluid
at all points in the flow field.
The PDF Shape
The shape of the assumed PDF, p(f), is described in FLUENT by one of
two mathematical functions:
• the double delta function
• the β-function
The double delta function is the most easily computed, while the β-
function most closely represents experimentally observed PDFs. The
shape produced by these functions depends solely on the mean mixture
fraction, f, and its variance, f

2
. The choice of these functions (and
others, such as the clipped Gaussian) have their basis in experimental
measurements of concentration fluctuations [17, 105]. A detailed descrip-
tion of each function follows.
The Double Delta Function PDF
The double delta function is given by
p(f) =

0.5, f = f −

f

2
0.5, f = f +

f

2
0, elsewhere
(14.1-21)
with suitable bounding near f = 1 and f = 0. One example of the
double delta function is illustrated in Figure 14.1.6. As noted above, the
double delta function PDF is very easy to compute but is invariably less
accurate than the alternate β-function PDF. For this reason, it should
be employed only in special circumstances.
c Fluent Inc. November 28, 2001 14-15
Modeling Non-Premixed Combustion
0 f f
p(f)
0.5
0
Figure 14.1.6: Example of the Double Delta Function PDF Shape
The β-Function PDF
The β-function PDF shape is given by the following function of f and
f

2
:
p(f) =
f
α−1
(1 −f)
β−1

f
α−1
(1 −f)
β−1
df
(14.1-22)
where
α = f
¸
f(1 −f)
f

2
−1
¸
(14.1-23)
and
β = (1 −f)
¸
f(1 −f)
f

2
−1
¸
(14.1-24)
Figures 14.1.7 and 14.1.8 show the form of the β function for two condi-
tions of f and f

2
.
14-16 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
P
r
o
b
a
b
i
l
i
t
y

D
e
n
s
i
t
y

p
5.53E+00
4.43E+00
3.32E+00
2.21E+00
1.11E+00
0.00E+00
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
prePDF V4.00
KEY
Fluent Inc.
Mixture Fraction F
F-Bar = 3.00E-01, F-Fluc = 5.00E-03.
BETA PROBABILITY DENSITY FUNCTION
Figure 14.1.7: β-Function PDF Shapes for f = 0.3 and f

2
= 0.005
P
r
o
b
a
b
i
l
i
t
y

D
e
n
s
i
t
y

p
1.63E+01
1.30E+01
9.78E+00
6.52E+00
3.26E+00
0.00E+00
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
prePDF V4.00
KEY
Fluent Inc.
Mixture Fraction F
F-Bar = 1.00E-01, F-Fluc = 1.00E-02.
BETA PROBABILITY DENSITY FUNCTION
Figure 14.1.8: β-Function PDF Shapes for f = 0.1 and f

2
= 0.01
c Fluent Inc. November 28, 2001 14-17
Modeling Non-Premixed Combustion
Importantly, the PDF shape p(f) can be computed at all points in the
flow in terms of its first two moments, namely mean, f, and variance,
f

2
. Thus, given FLUENT’s prediction of f and f

2
at each point in the
flow field (Equations 14.1-4 and 14.1-5), the known PDF shape can be
computed and used as the weighting function to determine the time-
averaged mean values of species mass fraction, density, and temperature
using, Equations 14.1-17 and 14.1-19 (or, for a system with a secondary
stream, Equations 14.1-18 and 14.1-20). This logical dependence is de-
picted visually in Figure 14.1.9 for a single mixture fraction. (When a
secondary stream is included, the PDF shape will be computed for the
fuel mixture fraction, f
fuel
, and the secondary partial fraction, p
sec
, and
the order of the calculations is different, as shown in Figure 14.2.2.)
PDF Shape
Chemistry Model
(ƒ) φ
p(ƒ) = p (ƒ, ƒ
¯
Look-up Table φ = φ
(ƒ, ƒ )
)
2
´
2
´
i i
φ = ∫
o
1
p(ƒ)
φ (ƒ) dƒ
i i
i
Figure 14.1.9: Logical Dependence of Averaged Scalars φ
i
on f, f

2
, and
the Chemistry Model (Adiabatic, Single-Mixture-Fraction Systems)
Non-Adiabatic Extensions of the Non-Premixed Model
Many reacting systems involve heat transfer to wall boundaries, droplets,
and/or particles by convective and radiative heat transfer. In such flows
the local thermochemical state is no longer related only to f, but also
14-18 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
to the enthalpy H

. The system enthalpy impacts the chemical equilib-
rium calculation and the temperature of the reacted flow. Consequently,
changes in enthalpy due to heat loss must be considered when computing
scalars from the mixture fraction. Thus, the scalar dependence becomes
φ
i
= φ
i
(f, H

) (14.1-25)
where H

is given by Equation 14.1-14. In such non-adiabatic systems,
turbulent fluctuations should be accounted for by means of a joint PDF
p(f, H

). The computation of p(f, H

) is not practical for most engineer-
ing applications, however. The problem can be simplified significantly by
assuming that the enthalpy fluctuations are independent of the enthalpy
level (i.e., heat losses do not significantly impact the turbulent enthalpy
fluctuations). When this is assumed, we again have p = p(f) and
φ
i
=

1
0
φ
i
(f, H

)p(f)df (14.1-26)
Determination of φ
i
in the non-adiabatic system thus requires solution
of the modeled transport equation for time-averaged enthalpy:

∂t
(ρH

) +∇· (ρvH

) = ∇·

k
t
c
p
∇H

+S
h
(14.1-27)
where S
h
accounts for source terms due to radiation, heat transfer to wall
boundaries, and heat exchange with the second phase. Figure 14.1.10
depicts the logical dependence of mean scalar values (species mass frac-
tion, density, and temperature) on FLUENT’s prediction of f, f

2
, and
H

in non-adiabatic single-mixture-fraction systems.
When a secondary stream is included, the scalar dependence becomes
φ
i
= φ
i
(f
fuel
, p
sec
, H

) (14.1-28)
and the mean values are calculated from
c Fluent Inc. November 28, 2001 14-19
Modeling Non-Premixed Combustion
PDF Shape
Chemistry Model
(ƒ, H ) φ
p(ƒ) = p (ƒ, ƒ
¯
Look-up Table φ = φ
(ƒ, ƒ )
)
2
´
2
´
i i
φ = ∫
o
1
p(ƒ)
φ (ƒ,H )dƒ
i i
i
*
*
,H *
Figure 14.1.10: Logical Dependence of Averaged Scalars φ
i
on f, f

2
,
H

, and the Chemistry Model (Non-Adiabatic, Single-Mixture-Fraction
Systems)
φ
i
=

1
0

1
0
φ
i
(f
fuel
, p
sec
, H

)p
1
(f
fuel
)p
2
(p
sec
)df
fuel
dp
sec
(14.1-29)
As noted above, the non-adiabatic extensions to the PDF model are re-
quired in systems involving heat transfer to walls and in systems with
radiation included. In addition, the non-adiabatic model is required in
systems that include multiple fuel or oxidizer inlets with different inlet
temperatures or that include flue gas recycle. Finally, the non-adiabatic
model is required in particle-laden flows (e.g., liquid fuel systems or
coal combustion systems) since such flows include heat transfer to the
dispersed phase. Figure 14.1.11 illustrates several systems that must
include the non-adiabatic form of the PDF model. Note that even if
your system is non-adiabatic, you may want to perform the much sim-
pler adiabatic calculation as an initial exercise. This will allow you to
bound the non-adiabatic analysis in an efficient manner, as described in
Section 14.3.
14-20 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
f = 1
f = 0
Fuel
Oxidant
Q or Q
wall radiation
(c) Dispersed Phase Heat or Mass Transfer (e.g.,
Liquid Fuel or Coal Combustion)
(b) Multiple Fuel or Oxidant Inlets at Different
Temperatures
(a) Heat Transfer to Domain Boundaries and/ or
Radiation Heat Transfer
Oxidant
Oxidant
Fuel
T = T
T = T
1
2
Oxidant
Liquid Fuel or
Pulverized Coal
Figure 14.1.11: Reacting Systems Requiring Non-Adiabatic Non-
Premixed Model Approach
c Fluent Inc. November 28, 2001 14-21
Modeling Non-Premixed Combustion
14.1.3 Restrictions and Special Cases for the Non-Premixed
Model
Restrictions on the Mixture Fraction Approach
The unique dependence of φ
i
(species mass fractions, density, or tem-
perature) on f (Equation 14.1-11 or 14.1-13) requires that the reacting
system meet the following conditions:
• The chemical system must be of the diffusion type with discrete fuel
and oxidizer inlets (spray combustion and pulverized fuel flames
may also fall into this category).
• The Lewis number must be unity. (This implies that the diffusion
coefficients for all species and enthalpy are equal, a good approxi-
mation in turbulent flow).
• When a single mixture fraction is used, the following conditions
must be met:
– Only one type of fuel is involved. The fuel may be made up of
a burnt mixture of reacting species (e.g., 90% CH
4
and 10%
CO) and you may include multiple fuel inlets. The multiple
fuel inlets must have the same composition, however. Two or
more fuel inlets with different fuel composition are not allowed
(e.g., one inlet of CH
4
and one inlet of CO). Similarly, in spray
combustion systems or in systems involving reacting particles,
only one off-gas is permitted.
– Only one type of oxidizer is involved. The oxidizer may consist
of a mixture of species (e.g., 21% O
2
and 79% N
2
) and you
may have multiple oxidizer inlets. The multiple oxidizer inlets
must, however, have the same composition. Two or more
oxidizer inlets with different composition are not allowed (e.g.,
one inlet of air and a second inlet of pure oxygen).
• When two mixture fractions are used, three streams can be involved
in the system. Valid systems are as follows:
14-22 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
– Two fuel streams with different compositions and one oxidizer
stream. Each fuel stream may be made up of a mixture of re-
acting species (e.g., 90% CH
4
and 10% CO). You may include
multiple inlets of each fuel stream, but each fuel inlet must
have one of the two defined compositions (e.g., one inlet of
CH
4
and one inlet of CO).
– Mixed fuel systems including gas-liquid, gas-coal, or
liquid-coal fuel mixtures with a single oxidizer. In systems
with a gas-coal or liquid-coal fuel mixture, the coal volatiles
and char are treated as a single composite fuel stream.
– Coal combustion in which volatiles and char are tracked sep-
arately.
– Two oxidizer streams with different compositions and one fuel
stream. Each oxidizer stream may consist of a mixture of
species (e.g. 21% O
2
and 79% N
2
). You may have multiple
inlets of each oxidizer stream, but each oxidizer inlet must
have one of the two defined compositions (e.g., one inlet of air
and a second inlet of pure oxygen).
– A fuel stream, an oxidizer stream, and a non-reacting sec-
ondary stream.
• The flow must be turbulent.
It is important to emphasize that these restrictions eliminate the use
of the non-premixed approach for directly modeling premixed combus-
tion. This is because the unburned premixed stream is far from chemical
equilibrium. Note, however, that an extended mixture fraction formula-
tion, described in Chapter 16, can be applied to premixed and partially
premixed flames.
Figures 14.1.12 and 14.1.13 illustrate typical reacting system configu-
rations that can be handled by the non-premixed model in FLUENT.
Figure 14.1.14 shows a premixed configuration that cannot be modeled
using the non-premixed model.
c Fluent Inc. November 28, 2001 14-23
Modeling Non-Premixed Combustion
60% CH
4
40% CO
f = 1
f = 0
21% O
79% N
2
2
60% CH
4
40% CO
f = 1
f = 0
2
2
35% O
65% N
2
35% O
65% N
2
f = 0
f = 1
f = 0
f = 1
21% O
79% N
2
2
60% CH
4
20% CO
3 8
10% C H
10% CO
2
60% CH
4
20% CO
3 8
10% C H
10% CO
2
(a) Simple Fuel/ Oxidant Diffusion Flame
(b) Diffusion System Using Multiple Oxidant Inlets
(c) System Using Multiple Fuel Inlets
Figure 14.1.12: Chemical Systems That Can Be Modeled Using a Single
Mixture Fraction
14-24 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
CH / CO/ C H
4 3 8
Oxidant
CH / C H
4 3 8
21% O
2
Fuel
35% O
2
(a) System Containing Two Dissimilar Fuel Inlets
(b) System Containing Two Dissimilar Oxidant Inlets
Figure 14.1.13: Chemical System Configurations That Can Be Modeled
Using Two Mixture Fractions
c Fluent Inc. November 28, 2001 14-25
Modeling Non-Premixed Combustion
O
2
N
2
CH
4
Figure 14.1.14: Premixed Systems CANNOT Be Modeled Using the
Non-Premixed Model
Using the Non-Premixed Model for Liquid Fuel or Coal
Combustion
You can use the non-premixed model if your FLUENT simulation includes
liquid droplets and/or coal particles. In this case, fuel enters the gas
phase within the computational domain at a rate determined by the
evaporation, devolatilization, and char combustion laws governing the
dispersed phase. In the case of coal, the volatiles and the products of
char can be defined as two different types of fuel (using two mixture
fractions) or as a single composite off-gas (using one mixture fraction),
as described in Section 14.3.5.
Using the Non-Premixed Model with Flue Gas Recy cle
While most problems you solve using the non-premixed model will in-
volve inlets that contain either pure oxidant or pure fuel (f = 0 or 1),
you can include an inlet that has an intermediate value of mixture frac-
tion (0 < f < 1) provided that this inlet represents a completely reacted
mixture. Such cases arise when there is flue gas recirculation, as de-
picted schematically in Figure 14.1.15. Since f is a conserved quantity,
the mixture fraction at the flue gas recycle inlet can be computed as
˙ m
fuel
+ ˙ m
recyc
f
exit
= ( ˙ m
fuel
+ ˙ m
ox
+ ˙ m
recyc
)f
exit
(14.1-30)
or
14-26 c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model
f
exit
=
˙ m
fuel
˙ m
fuel
+ ˙ m
ox
(14.1-31)
where f
exit
is the exit mixture fraction (and the mixture fraction at the
flue gas recycle inlet), ˙ m
ox
is the mass flow rate of the oxidizer inlet,
˙ m
fuel
is the mass flow rate of the fuel inlet, ˙ m
recyc
is the mass flow rate
of the recycle inlet.
If a secondary stream is included,
f
fuel,exit
=
˙ m
fuel
˙ m
fuel
+ ˙ m
sec
+ ˙ m
ox
(14.1-32)
and
p
sec,exit
=
˙ m
sec
˙ m
sec
+ ˙ m
ox
(14.1-33)
f = 1
f = 0 m
.
m
.
F
O
m
.
R
f
exit
f
exit
Figure 14.1.15: Using the Non-Premixed Model with Flue Gas Recycle
c Fluent Inc. November 28, 2001 14-27
Modeling Non-Premixed Combustion
14.2 Modeling Approaches for Non-Premixed Equilibrium
Chemistry
The FLUENT software package offers two different ways to model non-
premixed equilibrium chemistry. You can choose either a single- or two-
mixture-fraction approach depending on how many streams you have.
prePDF stores information about the streams in “look-up tables”, which
are then used by FLUENT to solve for the mixture fraction, enthalpy, and
scalar quantities. For more information about prePDF, see Section 14.3.
14.2.1 Single-Mixture-Fraction Approach
To keep computation time to a minimum, much of the calculation re-
quired for the non-premixed model is performed outside of the FLUENT
simulation by preprocessing the chemistry calculations and PDF integra-
tions in a separate code, called prePDF. Figure 14.2.1 illustrates how the
computational effort is divided between the preprocessor (prePDF) and
the solver (FLUENT). In prePDF, the chemistry model (mixed-is-burned,
equilibrium chemistry, or laminar flamelet) is used in conjunction with
the assumed shape of the PDF to perform the integrations given in Equa-
tions 14.1-17, 14.1-19, and/or 14.1-26. These integrations are performed
within prePDF and stored in look-up tables that relate the mean thermo-
chemical variables φ
i
(temperature, density and species mass fractions)
to the values of f, f

2
s
, and H

. Note that the scaled mixture fraction
variance is used for tabulation, where f

2
s
is defined as
f

2
s
=
f

2
0.25f(1 −f)
(14.2-1)
Equations 14.1-4, 14.1-5, and 14.1-27 (for non-adiabatic systems) are
solved in FLUENT to obtain local values of f, f

2
, and H

.
14.2.2 Two-Mixture-Fraction Approach
For the two-mixture-fraction (secondary stream) case, the preprocessor
prePDF calculates the instantaneous values for the temperature, density,
and species mass fractions (Equation 14.1-12 or 14.1-15) and stores them
in the look-up tables. For the adiabatic case with two mixture fractions,
14-28 c Fluent Inc. November 28, 2001
14.2 Modeling Approaches for Non-Premixed Equilibrium Chemistry
prePDF:
Integration: φ
i
o
=

1
φ
( , H*)dƒ
Look-up Table
i i
FLUENT:
φ
i
2. Look up Scalars
p(ƒ)
1. Solve , H* ,
ƒ
ƒ ƒ
i
φ = φ
(
ƒ ƒ H*)
s
, ,

2
2

Figure 14.2.1: Separation of Computational Tasks Between FLUENT and
prePDF for a Single-Mixture-Fraction Case
c Fluent Inc. November 28, 2001 14-29
Modeling Non-Premixed Combustion
the look-up tables contain ρ, T, and Y
i
as functions of the fuel mixture
fraction and the secondary partial fraction. For the non-adiabatic case
with two mixture fractions, the 3D look-up table contains the physical
properties as functions of the fuel mixture fraction, the secondary partial
fraction, and the instantaneous enthalpy.
The PDFs p
1
and p
2
of the fuel mixture fraction and the secondary par-
tial fraction, respectively, are calculated inside FLUENT from the values
of the solved mixture fractions and their variances. The PDF integra-
tions for calculating the mean values for the properties are also performed
inside FLUENT (using Equation 14.1-18 or 14.1-29, together with Equa-
tion 14.1-20 or its non-adiabatic equivalent). The instantaneous values
required in the integrations are obtained from the look-up tables.
Note that the computation time in FLUENT for a two-mixture-fraction !
case will be much greater than for a single-mixture-fraction problem since
the PDF integrations are being performed in FLUENT rather than in
prePDF. This expense should be carefully considered before choosing the
two-mixture-fraction model. Also, it is usually expedient to start a two-
mixture-fraction simulation from a converged single-mixture-fraction so-
lution.
Figure 14.2.2 illustrates the division of labor between prePDF and FLU-
ENT for the two-mixture-fraction case.
14.2.3 The Look-Up Table Concept
Look-Up Tables for Adiabatic Sy stems
Figure 14.2.3 illustrates the concept of the look-up tables generated by
prePDF for a single-mixture-fraction system. Given FLUENT’s predicted
value for f and f

2
at a point in the flow domain, the time-averaged
mean value of mass fractions, density, or temperature (φ
i
) at that point
can be obtained from the table. FLUENT first uses Equation 14.2-1
to compute the scaled mixture fraction variance f

2
s
because the single-
mixture-fraction look-up tables contain property data as a function of f
and f

2
s
, rather than f and f

2
.
The table, Figure 14.2.3, is the mathematical result of the integration of
Equation 14.1-17. There is one look-up table of this type for each scalar
14-30 c Fluent Inc. November 28, 2001
14.2 Modeling Approaches for Non-Premixed Equilibrium Chemistry
prePDF:
Calculation:
Look-up Table
FLUENT:
1. Solve ƒ ,ƒ ,p ,p ,H*
φ
i
=
φ (ƒ ,p ,H )
i
fuel sec
*
φ
i
=
φ (ƒ ,p ,H )
i
fuel sec
*
´2
fuel sec fuel sec
´2
i
2. Look up scalars φ
3. Compute p (ƒ )
fuel 1
4. Compute p (p )
sec 2
5. Compute φ
i
Figure 14.2.2: Separation of Computational Tasks Between FLUENT and
prePDF for a Two-Mixture-Fraction Case
c Fluent Inc. November 28, 2001 14-31
Modeling Non-Premixed Combustion
of interest (species mass fractions, density, temperature). In adiabatic
systems, where the instantaneous enthalpy is a function only of the in-
stantaneous mixture fraction, a two-dimensional look-up table, like that
in Figure 14.2.3, is all that is required.

Scalar
Value
Mean
Mixture
Fraction
Scaled
Variance
Figure 14.2.3: Visual Representation of a Look-Up Table for the Scalar φ
i
as a Function of f and f

2
in Adiabatic Single-Mixture-Fraction Systems
For a system with two mixture fractions, there will be a look-up table for
each instantaneous scalar property φ
i
as a function of the fuel mixture
fraction f
fuel
and the secondary partial fraction p
sec
(Equation 14.1-12),
as shown in Figure 14.2.4.
The look-up table structure is summarized in Table 14.2.1.
3D Look-Up Tables for Non-Adiabatic Sy stems
In non-adiabatic systems, where the enthalpy is not linearly related to
the mixture fraction, but depends also on wall heat transfer and/or radi-
ation, a look-up table is required for each possible enthalpy value in the
system. The result is a three-dimensional look-up table, as illustrated
in Figure 14.2.5, which consists of layers of two-dimensional tables, each
one corresponding to the normalized heat loss or gain. The first layer or
slice corresponds to the maximum heat loss for the system, where all the
14-32 c Fluent Inc. November 28, 2001
14.2 Modeling Approaches for Non-Premixed Equilibrium Chemistry
Instantaneous
Scalar
Value
Fuel
Mixture
Fraction
Secondary
Partial
Fraction
Figure 14.2.4: Visual Representation of a Look-Up Table for the Scalar
φ
i
as a Function of f
fuel
and p
sec
in Adiabatic Two-Mixture-Fraction
Systems
points in the look-up table are at the minimum temperature defined in
the problem setup. The maximum slice corresponds to the heat gain that
occurs when all points have reached the maximum temperature defined.
The zero heat loss/gain slice corresponds to adiabatic operation. Slices
interpolated between the adiabatic and maximum slices correspond to
heat gain, and those interpolated between the adiabatic and minimum
slices correspond to heat loss.
The three-dimensional look-up table allows FLUENT to determine the
value of each mass fraction, density, and temperature from calculated
values of f, f

2
, and H

. This three-dimensional table is the visual
representation of the integral in Equation 14.1-26.
For two-mixture-fraction problems, the 3D look-up table allows FLUENT
to determine the instantaneous values for the scalar properties from in-
stantaneous values of f
fuel
, p
sec
, and H

. The three-dimensional table
is the visual representation of Equation 14.1-28. These instantaneous
values are used to perform the integration of Equation 14.1-29.
See Table 14.2.1 for a summary of the look-up table structure.
c Fluent Inc. November 28, 2001 14-33
Modeling Non-Premixed Combustion

Scalar
Value
Mean
Mixture
Fraction
Scaled
Variance
n+1
n-1
heat loss/ gain
heat loss/ gain
heat loss/ gain
n
normalized
normalized
normalized
Figure 14.2.5: Visual Representation of a Look-Up Table for the Scalar
φ
i
as a Function of f and f

2
and Normalized Heat Loss/Gain in Non-
Adiabatic Single-Mixture-Fraction Systems
14-34 c Fluent Inc. November 28, 2001
14.2 Modeling Approaches for Non-Premixed Equilibrium Chemistry
Instantaneous
Scalar
Value
Fuel
Mixture
Fraction
Secondary
Partial
Fraction
normalized
heat loss/ gain
n-1
normalized
heat loss/ gain
n
normalized
heat loss/ gain
n+1
Figure 14.2.6: Visual Representation of a Look-Up Table for the Scalar
φ
i
as a Function of f
fuel
, p
sec
, and Normalized Heat Loss/Gain in Non-
Adiabatic Two-Mixture-Fraction Systems
c Fluent Inc. November 28, 2001 14-35
Modeling Non-Premixed Combustion
Summary of Look-Up Table Formats
Table 14.2.1 summarizes the look-up table format for different types of
non-premixed models.
Table 14.2.1: Look-Up Table Formats
Type of Model Adiabatic Non-Adiabatic
single mixture fraction f, f

2
s
f, f

2
s
, H

two mixture fractions f
fuel
, p
sec
f
fuel
, p
sec
, H

14.3 User Inputs for the Non-Premixed Equilibrium
Model
A description of the user inputs (in prePDF and FLUENT) for the non-
premixed equilibrium model is provided in the following sections:
• Section 14.3.1: Problem Definition Procedure in prePDF
• Section 14.3.2: Informational Messages and Errors Reported by
prePDF
• Section 14.3.3: Non-Premixed Model Input and Solution Proce-
dures in FLUENT
• Section 14.3.4: Modeling Liquid Fuel Combustion
• Section 14.3.5: Modeling Coal Combustion
14.3.1 Problem Definition Procedure in prePDF
As illustrated in Figures 14.2.1 and 14.2.2, the solution of chemically
reacting flows using the non-premixed equilibrium approach begins with
the problem definition in prePDF.
For a single-mixture-fraction problem, you will perform the following
steps in prePDF:
14-36 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
1. Define the chemical species to be considered in the reacting sys-
tem model and choose the chemical description of the system. The
default equilibrium chemistry option should invariably be used. If
you are modeling a mixing problem without reaction, or if a solu-
tion cannot be obtained with the equilibrium option and alternate
species components are not acceptable, you may want to use the
infinitely fast chemistry option.
2. Indicate whether or not the problem is adiabatic.
3. Choose the PDF (probability density function) shape that will be
used to describe the turbulent fluctuations in the mixture fraction.
The default Beta PDF should be selected unless you have a special
reason to use the double-delta PDF.
4. Compute the look-up table, containing mean (time-averaged) val-
ues of species mass fractions, density, and temperature as a func-
tion of mean mixture fraction, mixture fraction variance, and en-
thalpy. The contents of this look-up table will reflect your preced-
ing inputs describing the turbulent reacting system.
The look-up table is the output of prePDF. It is the stored result of the
integration of Equations 14.1-17 (or 14.1-26) and 14.1-19. The look-up
table will be used in FLUENT to determine mean species mass fractions,
density, and temperature from the values of mixture fraction (f), mix-
ture fraction variance (f

2
), and enthalpy (H

) as they are computed
during the FLUENT calculation of the reacting flow. See Section 14.2
and Figures 14.2.3 and 14.2.5.
For a problem that includes a secondary stream (and, therefore, a second
mixture fraction), you will perform the first three steps listed above for
the single-mixture-fraction approach, and then prepare a look-up table
of instantaneous properties using Equation 14.1-12 or 14.1-15.
The following step-by-step procedure explains how to use prePDF, taking
you through the problem definition procedure and explaining how your
inputs are used.
c Fluent Inc. November 28, 2001 14-37
Modeling Non-Premixed Combustion
Step 1: Start prePDF
The way you start prePDF will be different for UNIX and Windows sys-
tems. The installation process (described in the separate installation in-
structions for your computer type) is designed to ensure that the prePDF
program is launched when you follow the appropriate instructions. If it
is not, consult your computer systems manager or your Fluent support
engineer.
Starting prePDF on a UNIX System
On a UNIX machine, type
prepdf
at the command prompt.
Starting prePDF on a Windows System
For a Windows system, there are two ways to start prePDF:
• Click on the Start button, select the Programs menu, select the
Fluent.Inc menu, and then select the prePDF program item. (Note
that if the default Fluent.Inc program group name was changed
when prePDF was installed, you will find the prePDF menu item in
the program group with the new name that was assigned, rather
than in the Fluent.Inc program group.)
• Start from an MS-DOS Command Prompt window by typing prepdf
at the prompt. Before doing so, however, you must first modify
your user environment so that the MS-DOS Command utility will
find prepdf. You can do this by selecting the program item “Set
Environment”, which is also found in the Fluent.Inc program
group. This program will add the Fluent.Inc directory to your
command search path.
14-38 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
The Thermodynamic Database
prePDF uses a thermodynamic database [112] and must be able to access
the database file, THERMO.DB. This file must be present in the directory
where you run prePDF, or it must be accessed through an environment
variable, THERMODB, which points to the location of this file. In most
installations, you will be running prePDF using procedures supplied by
Fluent Inc. and these procedures will set this environment variable for
you.
Step 2: Allocate Memory
The amount of memory used by prePDF cannot be changed once it has
been allocated, without restarting the application. You must, therefore,
take care to allocate enough memory for the maximum number of points
in the PDF table, species, and flamelets that you are planning to use.
The parameters for which you can modify memory allocation are as
follows:
Maximum Number of Species is the maximum number of species in the
PDF table. The default value is 20, and this parameter can be
increased up to a value of 65.
Maximum Number of f-mean Points is the maximum number of mixture
fraction points in the PDF table. The default value is 45, and this
parameter can be increased up to a value of 100.
Maximum Number of f-var Points is the maximum number of mixture frac-
tion variance points in the PDF table. The default value is 22, and
this parameter can be increased up to a value of 30.
Maximum Number of Enthalpy Points is the maximum number of enthalpy
points in the PDF table. The default value is 45, and this param-
eter can be increased up to a value of 100.
Maximum Number of Scalar Dissipation Points in Adiabatic Flamelet PDF
Table has a default value of 45, and can be increased up to a value
of 100.
c Fluent Inc. November 28, 2001 14-39
Modeling Non-Premixed Combustion
Maximum Number of Flamelets is the maximum number of flamelets in
the flamelet model. The default value is 20, and this parameter
can be increased up to a value of 30.
You can set these parameters in the Memory Allocation panel (Figure 14.3.1).
Setup −→Memory Allocation...
Figure 14.3.1: The Memory Allocation Panel in prePDF
When you click Apply, memory will be allocated for these parameters.
If you need to allocate more memory later in the setup process, you
will need to save an input file, exit prePDF, and restart. Then, allocate
the appropriate amount of memory, read the input file into prePDF, and
continue the problem setup.
Note that, if you read an input file or PDF file without first allocating
memory, prePDF will allocate memory based on the number of species
and points specified in the file. If the number is less than the default
allocation, the default memory will be allocated. If it is more, memory
adequate for the number of species and points in the file will be allocated.
14-40 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Step 3: Initialize the Problem Definition
Once you have allocated memory, your first task in prePDF is to define
the type of reaction system and reaction model that you intend to use.
This includes selection of the following options:
• Addition of a secondary stream
• Partially premixed model option (see Chapter 16)
• Adiabatic or non-adiabatic modeling options (see Section 14.1.2)
• Equilibrium chemistry model or stoichiometric reaction (mixed-is-
burned) model (see Section 14.1.2)
Procedures for setting up flamelet PDF models are described in !
Section 14.4.6.
• Beta PDF or Double-Delta PDF (see Section 14.1.2)
• Empirically defined fuel and/or secondary stream composition
Your subsequent inputs and the inputs that prePDF will expect from you
depend on these choices.
You can make these model selections using the Define Case panel (Fig-
ure 14.3.2).
Setup −→ Case...
Each of these modeling choices is described in detail below. Be sure to
click Apply after completing your inputs.
Enabling a Secondary Inlet Stream
If you are modeling a system consisting of a single fuel and a single
oxidizer stream, you do not need to enable a secondary stream in your
PDF calculation. As discussed in Section 14.1.2, a secondary stream
should be enabled if your PDF reaction model will include any of the
following:
c Fluent Inc. November 28, 2001 14-41
Modeling Non-Premixed Combustion
Figure 14.3.2: The Define Case Panel in prePDF
14-42 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
• two dissimilar gaseous fuel streams: In these simulations, the fuel
stream defines one of the fuels and the secondary stream defines
the second fuel.
• mixed fuel systems of dissimilar gaseous and liquid fuel: In these
simulations, the fuel stream defines the gaseous fuel and the sec-
ondary stream defines the liquid fuel (or vice versa).
• mixed fuel systems of dissimilar gaseous and coal fuels: In these
simulations, the fuel stream must define the coal and the secondary
stream must define the gaseous fuel. See Section 14.3.5 regarding
coal combustion simulations with the non-premixed combustion
model.
• mixed fuel systems of coal and liquid fuel: In these simulations, the
fuel stream must define the coal and the secondary stream must
define the liquid fuel. See Section 14.3.5 regarding coal combustion
simulations with the non-premixed combustion model.
• coal combustion: Coal combustion can be more accurately modeled
by using a secondary stream. The fuel stream must define the char
and the secondary stream must define the volatile components of
the coal. See Section 14.3.5 regarding coal combustion simulations
with the non-premixed combustion model.
• a single fuel with two dissimilar oxidizer streams: In these simula-
tions, the fuel stream defines the fuel, the oxidizer stream defines
one of the oxidizers, and the secondary stream defines the second
oxidizer.
Using a secondary stream substantially increases the calculation time !
for your simulation since the multi-dimensional PDF integrations are
performed in FLUENT at run-time.
Choosing Adiabatic or Non-Adiabatic Options
You should use the non-adiabatic modeling option if your problem defi-
nition in FLUENT will include one or more of the following:
c Fluent Inc. November 28, 2001 14-43
Modeling Non-Premixed Combustion
• radiation or wall heat transfer
• multiple fuel inlets at different temperatures
• multiple oxidant inlets at different temperatures
• flue gas recycle
• liquid fuel, coal particles, and/or heat transfer to inert particles
Note that the adiabatic model is a simpler model involving a two-dimen-
sional look-up table in which scalars depend only on f and f

2
(or on
f
fuel
and p
sec
). If your model is defined as adiabatic, you will not need
to solve the enthalpy equation in FLUENT and the system temperature
will be determined directly from the mixture fraction and the fuel and
oxidant inlet temperatures. The non-adiabatic case will be more complex
and more time-consuming to compute, requiring the generation of three-
dimensional look-up tables in prePDF. However, the non-adiabatic model
option allows you to include the types of reacting systems described
above.
Select Adiabatic or Non-Adiabatic under Heat transfer options in the Define
Case panel.
Using the Adiabatic Calculation to Determine Inputs to the Non-Adiabatic
Model
Even if your FLUENT model will ultimately need to include non-adiabatic
effects, you may benefit from starting the analysis with an adiabatic
calculation in prePDF. This simpler calculation can be used to fine-tune
the inputs to the non-adiabatic model, identifying the peak temperature
that needs to be considered in the non-adiabatic case and identifying
which chemical species are significant and need to be considered. Thus
the adiabatic prePDF calculation provides you with an understanding of
the system that can help you to develop an efficient non-adiabatic model.
Choosing the Chemistry Model
In general, the equilibrium chemistry model is recommended over the sto-
ichiometric reaction model. In this approach the concentration of species
14-44 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
of interest are determined from the mixture fraction using the assump-
tion of chemical equilibrium (see Section 14.1.2). With this model, you
can include the effects of intermediate species and dissociation reactions,
producing more realistic predictions of flame temperatures in combus-
tion models. In contrast, the stoichiometric reaction (mixed-is-burned)
modeling option provides a less accurate single-step description of the
system chemistry. When you choose the equilibrium chemistry option,
you will have the opportunity, in Step 8, to use a “partial equilibrium”
model.
Select Equilibrium Chemistry or Stoichiometric Reaction under Chemistry
models in the Define Case panel.
If you want to model non-equilibrium chemistry, you should use the !
flamelet modeling approach described in Section 14.4. Procedures for
using this model is presented in Section 14.4.6.
Choosing the Chemistry Model for Non-Reacting Systems
If you are using the non-premixed combustion model to consider a non-
reacting system, choose the Stoichiometric Reaction option in the Define
Case panel. When you are prompted to input the stoichiometric coeffi-
cients for each species (Step 7, below), simply input zeros for all species.
Choosing the PDF Shape
The shape of the PDF you select will have some impact on the results
you obtain. In general, the default β-function PDF shape matches ex-
perimental observations of f fluctuations much better than the double-
delta function, and should be the one used. The double-delta function,
on the other hand, is more efficient computationally during the gener-
ation of look-up tables in prePDF. Since the look-up table generation
is a pre-processing step, the double-delta PDF should be used only in
special circumstances. When a secondary stream is included, you will
not choose the PDF type in prePDF. This step will occur in FLUENT
instead.
Select Delta PDF or Beta PDF under PDF models in the Define Case
panel.
c Fluent Inc. November 28, 2001 14-45
Modeling Non-Premixed Combustion
Empirical Definition of the Fuel Stream(s)
The empirical definition option provides an alternative method for defin-
ing the composition of the fuel or secondary stream. When you do not
select this option, you will define which chemical species are present in
each stream and the mass or mole fraction of each species, as described
below, in Step 5. When an empirically defined fuel or secondary stream
is used, you will follow a different procedure for determining the chemical
composition of the stream:
1. Define the list of chemical species present in the stream (following
the suggestions below, in Step 4), using the Define Species panel.
The choice of species is not altered by your use of the empirical
definition option, except that you must also include atomic ele-
ments (C, H, N, S, and O) and combustion products (CO
2
and
H
2
O) which are used for the calculation of the lower heating value
of the fuel.
2. In the Composition panel (Step 5, below), you will not input mass or
mole fractions for each species. Instead, you will input the atomic
composition of the stream (atom mole fractions of C, H, N, S, and
O), its lower heating value, and its mean specific heat. prePDF
will compute the mole fraction of each chemical species from these
inputs.
The heat of formation of an empirical fuel stream is calculated from the
heating value and the atomic composition. The fuel inlet temperature
and fuel specific heat are used to calculate the sensible enthalpy. prePDF
performs an equilibrium calculation, using the atomic composition and
enthalpy, and returns the equilibrium molar species composition and
temperature of the fuel.
Note that the empirical definition option is available only with the full
equilibrium chemistry model. It cannot be used with the stoichiometric
or partial equilibrium models, since equilibrium calculations are required
for the determination of the fuel composition. If your empirically defined
fuel is a gaseous fuel, you should be aware of the modeling issues related
14-46 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
to gas-phase fuel inlet temperature in full equilibrium systems (see Step
8, below).
The option for defining an empirical fuel stream is particularly useful
for coal combustion simulations (see Section 14.3.5) or for simulations
involving other complex hydrocarbon mixtures. Because empirical fu-
els use the full equilibrium model, which impacts your flow boundary
conditions at gas-phase fuel inlets, the empirical definition option is not
generally recommended for gaseous fuels.
Turn on Fuel stream or Secondary stream under Empirically Defined Streams
in the Define Case panel to define a fuel or secondary stream empirically.
Step 4: Define the Chemical Species to be Considered
One of your most important modeling inputs will be the selection of
species to be included in the description of the reacting system. All
species that you include must exist in the chemical database and you
must enter their names in the same format used in the database. You
can include a maximum of the number of species you entered in the Mem-
ory Allocation panel (see Step 2 above) when you use the non-premixed
model. (Note the additional requirements mentioned below for defining
species when you have an empirically defined fuel stream.)
The number of species and their names are entered using the Define
Species panel (Figure 14.3.3).
Setup −→ Species −→ Define...
The steps for defining your species are as follows:
1. Specify the number of species you will define in the Maximum # of
Species field. (You can change the maximum number of species at
any time by incrementing the counter.)
2. Define your first species by selecting it in the Database Species drop-
down list. This list contains a complete listing of the species in the
database. The species name will appear in the Defined Species list.
3. Increase the Species # field (either use the counter arrow or type
in the new value and press <RETURN>) and select the next species
c Fluent Inc. November 28, 2001 14-47
Modeling Non-Premixed Combustion
Figure 14.3.3: The Define Species Panel in prePDF
from the Database Species list. Continue in this manner until all
of the species you want to include are shown in the Defined Species
list.
4. When you are satisfied with your selections, click Apply and close
the panel.
If you need to alter a species selection, click on the species name in
the Defined Species list and then select a new species from the Database
Species drop-down list.
Choosing Species for Empirically Defined Streams
For an empirically defined fuel or secondary stream, you must choose
the constituent elements in addition to the species that make up the
chemical system. The elements allowed are C, H, N, S, and O. Also, the
14-48 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
species CO
2
and H
2
O must be selected since they are the combustion
products for the calculation of the lower caloric (heating) value of the
fuel. If you are considering S (sulfur), you will also need to add SO
2
in
the species list.
Including Solid and Liquid Species
Solid and liquid species can be included in the thermodynamic calcula-
tions as well as gases. They are indicated by an L or an S in parentheses
after the species name. If you select a solid or liquid species, you must
define the species density in the Condensed Species Densities panel (Fig-
ure 14.3.4).
Setup −→ Species −→Density...
Figure 14.3.4: The Condensed Species Densities Panel in prePDF
In the panel, choose each solid or liquid species in the Defined Species list
and enter its Density. Note that this density should be the density of the
condensed phase species and not the apparent density of the particles as
defined in FLUENT. For example, in coal combustion, you should enter
the density of C(s) and not the apparent density of the coal. When you
have set the density for all solid and liquid species, click Apply and close
c Fluent Inc. November 28, 2001 14-49
Modeling Non-Premixed Combustion
the panel.
Guidelines on Choosing the Species to Include
In the combustion of simple hydrocarbons, many species and radicals
have been identified. Although you could, in principle, define an equi-
librium system that includes a large number of species, you should limit
your system description to those species that are of the most significance.
The following suggestions may be helpful in the definition of the system
chemistry:
• In high-temperature flames (i.e., T > 2000 K) include radicals such
as H, O, and OH. These radicals are produced in dissociation re-
actions at high temperatures and can have a significant impact on
peak flame temperatures.
• For heavy hydrocarbon fuels (e.g., fuel oils), lighter hydrocarbons
(CH
4
, C
2
H
4
, etc.) will be formed in the rich mixture as a result of
pyrolysis and gasification reactions.
• For coal combustion, volatiles may be represented by a mixture of
CH
4
(or a heavier hydrocarbon) and CO. Char in the coal should be
represented by C(s). Follow the other general guidelines outlined
here to determine the other species that should be included in the
combustion system.
• If you want to consider the water content in a coal fuel, include
H
2
O(l). Include the liquid water content as part of the fuel compo-
sition. Alternately, the water content can be included using vapor
phase H
2
O. (See Section 14.3.5 for additional information.)
• If soot formation is of interest, C(s) can be included in the fuel
stream definition. However, you should note that the equilibrium
model will not represent the complex finite rate chemistry which
is usually associated with soot formation.
Care should be taken to distinguish atomic carbon, C, from solid !
carbon, C(s). Atomic carbon should be selected only if you are
using the empirically-defined input method.
14-50 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
• Combustion products should always include CO
2
and H
2
O. In ad-
dition, you may want to include CO and H
2
. Note that H
2
should
not be included alone as it is produced in the water-gas shift reac-
tion, CO + H
2
O −→ CO
2
+ H
2
.
• If your fuel composition is known empirically (e.g., C
0.9
H
3
O
0.2
),
use the option for an empirically-defined stream (see Step 3).
• For hydrocarbon combustion systems, it is recommended that you
include C(s) and H
2
O(l).
• If you wish to include the sulfur that may be present in a hydrocar-
bon fuel, note that this may hinder the convergence of the equilib-
rium solver, especially if the concentration of sulfur is small. It is
therefore recommended that you include sulfur in the calculation
only if it is present in considerable quantities.
The simplest way to model sulfur is to represent it as SO
2
and
S(l), where SO
2
will be formed in oxygen-rich mixtures and S(l)
will be formed in fuel-rich mixtures. A more elaborate description
of a sulfur-containing fuel-oxidizer system could include SO
2
, H
2
S,
COS, S(l), CS
2
, and S
2
.
It is extremely important that your choice of species provide a sensible
description of the system chemistry. If this is not the case, the equilib-
rium calculation may fail to converge or may produce incorrect results.
The species included in the equilibrium calculation should probably not
include NO
x
species, as the NO
x
reaction rates are slow and should not
be treated using an equilibrium assumption. Instead, the NO
x
concentra-
tion is predicted most accurately using the FLUENT NO
x
postprocessor,
where finite-rate kinetics are included. (See Section 17.1.) Note that it
is not important to include NO
x
predictions with the combustion simu-
lation since the NO
x
species are present at low concentrations and have
little impact on the combustion process.
Modifying the Database
If you want to include a new species in your reacting system that is not
available in the chemical database, you can add it to the database files,
c Fluent Inc. November 28, 2001 14-51
Modeling Non-Premixed Combustion
THERMO.DB (used by prePDF) and thermodb.scm (used by FLUENT).
The format for THERMO.DB is detailed in [112]. You can generate the
thermodb.scm file in prePDF using the File/Write/Thermodb... menu
item.
File −→ Write −→ Thermodb...
FLUENT will recognize the new species if the thermodb.scm file is in
the directory where FLUENT is started. To permanently store the new
species in the standard database, copy the new species data from the
generated thermodb.scm file to the default thermodb.scm file, as de-
scribed in Section 14.5. If you choose to modify the standard database
files, you should create copies of the original files.
Step 5: Define the Fuel and Oxidizer (and Secondary -Stream)
Compositions
After defining the species that will be considered in the reaction system,
you must define their mole or mass fractions at the fuel and oxidizer
inlets and at the secondary inlet, if one exists. (If you choose to define
the fuel or secondary stream composition empirically, you will instead
enter the parameters described at the end of this step.) For the example
shown in Figure 14.1.12c, for example, the fuel inlet consists of 60% CH
4
,
20% CO, 10% CO
2
, and 10% C
3
H
8
. This information is input using the
Composition panel (Figure 14.3.5).
Setup −→ Species −→ Composition...
The procedure for defining mole or mass fractions is as follows:
1. Under Stream, select the Fuel, Oxidiser, or Secondary option.
2. Under Specify Composition In..., indicate whether you want to enter
Mole Fractions or Mass Fractions.
3. Select a species from the Defined Species list and then enter its mole
or mass fraction in the selected stream (fuel, oxidizer, or secondary)
by typing in the Species Fraction field. Repeat this process for all
species in the Defined Species list until you have set all mole or
mass fractions for the selected stream.
14-52 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Figure 14.3.5: The Composition Panel in prePDF
c Fluent Inc. November 28, 2001 14-53
Modeling Non-Premixed Combustion
4. Input the mole or mass fractions for each of the other streams by
selecting the appropriate option (i.e., one that you did not choose
in step 1) and repeating step 3.
5. When you are satisfied with all the settings, click the Apply button
and close the panel.
You can check the current setting for a species in a particular stream
by selecting the stream and choosing the species name in the Defined
Species list.
Un-Normalized Mole or Mass Fraction Inputs
If you input un-normalized mole or mass fractions when you are defining
the compositions, prePDF will scale your inputs so that they sum to
unity, and inform you (in an Information dialog box) that the mole or
mass fractions will be normalized.
Defining the Fuel Composition for Liquid Fuels
If your FLUENT model considers combustion of fuel that is evaporated
from liquid droplets, the composition of the vaporized fuel should be
defined in prePDF.
Defining the Fuel Composition for Coal Combustion
If your FLUENT model involves coal combustion, the fuel and secondary
stream compositions can be input in one of several ways. You can use a
single mixture fraction (fuel stream) to represent the coal, defining the
fuel composition as a mixture of volatiles and char (solid carbon). Alter-
nately, you can use two mixture fractions (fuel and secondary streams),
defining the volatiles and char separately. In two-mixture-fraction mod-
els for coal combustion, the fuel stream represents the char and the
secondary stream represents volatiles. See Section 14.3.5 for more de-
tailed descriptions of modeling options and input procedures for coal
combustion.
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14.3 User Inputs for the Non-Premixed Equilibrium Model
Composition Inputs for Empirically-Defined Fuel Streams
As mentioned in Step 3, you can define the composition of a fuel stream
(i.e., the standard fuel or a secondary fuel) empirically instead of by
specifying mole or mass fractions. For an empirically-defined stream,
you will enter atom fractions, the lower caloric (heating) value of the fuel
(with the combustion product assumed to be water vapor and CO
2
), and
the mean specific heat of the fuel. The steps are as follows:
1. Enable the Fuel (or Secondary) option under Stream.
2. Select each element in the Defined Species list and enter its Atom
Fraction.
3. Enter the Lower Caloric Value and Specific Heat of the Fuel (or
Secondary) stream.
4. When you are satisfied with all the settings, click the Apply button
and close the panel.
Equilibrium Corrections to Fuel Composition
Note that for the full equilibrium option (i.e., when the fuel rich limit
set in Step 8 is 1), prePDF will also perform an equilibrium calculation
for the fuel stream inputs (e.g., at f = 1). As a result, you may find that
prePDF will modify your inputs of fuel composition and temperature if
the fuel system, as defined by your inputs, is not at equilibrium. For
example, if you define the fuel as 0.5 CO and 0.5 CH
4
at 300 K, prePDF
will correct the fuel to 0.35 C(S), 0.14 CH
4
, 0.009 CO, 0.1552 CO
2
, and
0.3596 H
2
at 751 K, which is the corresponding equilibrium composition.
Equilibrium calculations will always be used when you define your fuel
empirically, since only the full equilibrium method is available for such
cases. If you define the fuel using species mole or mass fractions, the
correction will occur only when the full equilibrium option is used. If
your fuel is a liquid or solid (coal) fuel, the equilibrium correction will
have no impact on your model setup.
For gas-phase fuels, the effect of the equilibrium calculation on the fuel !
c Fluent Inc. November 28, 2001 14-55
Modeling Non-Premixed Combustion
composition and temperature is an important modeling issue that im-
pacts your flow boundary conditions at gas-phase fuel inlets in FLUENT.
If you are modeling a gaseous fuel, and you are using the full equilibrium
model or empirical definition of the fuel, you should review the additional
information on this topic that is included under Step 8, below.
Step 6: Define Operating Conditions
The thermodynamic operating conditions of your reacting system are
required for construction of the look-up table and computation of the
equilibrium chemistry model. These conditions are input using the Op-
erating Conditions panel (Figure 14.3.6).
Setup −→ Operating Conditions...
Each of these inputs is described below. Remember to click the Apply
button when you are done.
Absolute Pressure is used to extract appropriate property data from the
database and in the calculation of chemical equilibrium via the
minimization of the Gibbs free energy.
Min. Temperature is used to determine the lowest temperature for which
the look-up tables are generated (see Figure 14.2.5). Your input
should correspond to the minimum temperature expected in the
domain (e.g., an inlet or wall temperature). The minimum tem-
perature should be set 10–20 K below the minimum system temper-
ature. This option is available only when the Equilibrium Chemistry
model is selected in the Define Case panel.
Max. Temperature is used to determine the highest temperature for which
the look-up tables are generated (see Figure 14.2.5). It should be
set to a value about 100 K above the peak temperature predicted
by prePDF for the adiabatic system calculation. Note that if your
input of the peak temperature is too low, prePDF’s calculation of
the look-up tables will fail. This option is available only when the
Equilibrium Chemistry model is selected in the Define Case panel.
Inlet Temperature contains temperature inputs for the fuel, oxidant, and
secondary stream inlets:
14-56 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Figure 14.3.6: The Operating Conditions Panel in prePDF
Fuel is the temperature of the fuel inlet in your model. In adia-
batic simulations, this input (together with the oxidizer inlet
temperature) determines the inlet stream temperatures that
will be used by FLUENT. In non-adiabatic systems, this in-
put should match the inlet thermal boundary condition that
you will use in FLUENT (although you will enter this bound-
ary condition again in the FLUENT session). If your FLU-
ENT model will use liquid fuel or coal combustion, define
the inlet fuel temperature as the temperature at which va-
c Fluent Inc. November 28, 2001 14-57
Modeling Non-Premixed Combustion
porization/devolatilization begins (i.e., the Vaporization Tem-
perature specified for the discrete-phase material—see Sec-
tion 19.11). For such non-adiabatic systems, the inlet tem-
perature will be used in prePDF only to adjust the look-up
table grid (e.g., the discrete enthalpy values for which the
look-up table is computed). Note that if you have more than
one fuel inlet, and these inlets are not at the same tempera-
ture, you must define your system as non-adiabatic. In this
case, you should enter the fuel inlet temperature as the value
at the dominant fuel inlet.
prePDF uses your input of fuel and oxidizer inlet tempera- !
tures to determine the fuel and oxidizer enthalpies. When the
full equilibrium model is used (rich limit of 1.0), the equilib-
rium calculation performed at f = 1 may result in a modified
fuel composition and temperature. If you are using the full
equilibrium model for a gaseous fuel (or if you are using an
empirically defined gaseous fuel), you should be aware of how
this equilibrium adjustment of the fuel temperature impacts
your fuel inlet boundary conditions in FLUENT. See Step 8,
below.
Oxidiser is the temperature of the oxidizer inlet in your model. The
issues raised in the discussion of the input of the fuel inlet
temperature (directly above) pertain to this input as well.
Secondary is the temperature of the secondary stream inlet in your
model. (This item will appear only when you have defined
a secondary inlet.) The issues raised in the discussion of the
input of the fuel inlet temperature (directly above) pertain to
this input as well.
Nonadiabatic Flamelet Temperature Limits contains inputs for the tem-
perature limits of a non-adiabatic flamelet system. These inputs
are required only if you are using the laminar flamelet model and
you have defined your case as non-adiabatic. See Section 14.4.6 for
more information on flamelet inputs.
14-58 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Step 7: Define the Reaction Stoichiometry
The input of the reaction stoichiometry is required when you choose to
use the stoichiometric reaction (mixed-is-burned) chemistry model. If
you are using the partial equilibrium approach (rich limit defined) you
may also choose to define the system stoichiometry at the rich limit (see
below). In either case, your input of reaction stoichiometry defines a sim-
ple one-step reaction between fuel species and oxidant species. Consider,
for example, the following very simple system:
CH
4
+ 2O
2
→CO
2
+ 2H
2
O
prePDF requires that you input the molar stoichiometric coefficients as
follows for this simple system: 1 for CH
4
, 2 for O
2
, −1 for CO
2
, and −2
for H
2
O. Note the convention that the product stoichiometry is entered
with a negative number.
You can input the coefficients using the Stoichiometric Coefficients panel
(Figure 14.3.7).
Setup −→ Species −→ Stoichiometry...
Figure 14.3.7: The Stoichiometric Coefficients Panel in prePDF
c Fluent Inc. November 28, 2001 14-59
Modeling Non-Premixed Combustion
Select each species in the Defined Species list and enter its stoichiometric
coefficient in the Coefficient field. When you have set the coefficients for
all species, click Apply and close the panel.
Input of Stoichiometry for Fuel Mixtures
If your fuel stream consists of more than one species, you will need to
input the stoichiometry for the composite reaction. Suppose, for example
that your fuel contains 40% CH
4
and 60% CO by volume. Two moles
of O
2
are required for each CH
4
and 0.5 moles of O
2
are required for
each mole of CO. The molar stoichiometric coefficient for O
2
would thus
be input as (0.4 × 2) + (0.6 × 0.5) = 1.1. The molar stoichiometry for
each product species would be determined in a similar fashion. The final
stoichiometry would then be
(0.4CH
4
+ 0.6CO) + 1.1O
2
→CO
2
+ 0.8H
2
O (14.3-1)
Input of Stoichiometry for Two Fuel or Oxidant Streams
Defining stoichiometry for a two-mixture-fraction problem is similar to
that for a single-mixture-fraction problem with a single, mixed fuel stream
(described above). Consider, for example, the following two-fuel system:
one inlet of CO, one inlet of CH
4
, and one inlet of O
2
. A single reaction
will be defined:
CH
4
+ CO + 2.5O
2
→2CO
2
+ 2H
2
O (14.3-2)
Input of Stoichiometry for Partial Equilibrium Calculations
As described in Section 14.1.2, you can define a rich limit on the mixture
fraction when the equilibrium chemistry option is used. Input of the rich
limit is accomplished using the Solution Parameters panel, described be-
low. For mixture fraction values above this limit, prePDF will suspend
the equilibrium chemistry calculation and will compute the composition
based on mixing of the fuel with the composition at the rich limit. When
you choose this partial equilibrium approach, you can let prePDF com-
pute the composition at the rich limit using equilibrium or you can input
14-60 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
the stoichiometry to be assumed at the rich limit. Generally, you should
choose to use the equilibrium calculation of the composition at the rich
limit unless you have experimental data (e.g., laminar flame data) that
you want to represent through the input of stoichiometric coefficients.
Step 8: Define Parameters Used in Creation of the Look-Up
Table
prePDF requires several inputs that are used in the creation of the look-
up tables. Several of these inputs control the number and distribution
of discrete values for which the look-up tables will be computed. These
parameters are input using the Solution Parameters panel (Figure 14.3.8).
Setup −→ Solution Parameters...
Figure 14.3.8: The Solution Parameters Panel in prePDF
The solution parameters are as follows:
Non-Adiabatic Model contains parameters related to non-adiabatic mod-
els
c Fluent Inc. November 28, 2001 14-61
Modeling Non-Premixed Combustion
Enthalpy Points is the number of discrete values of enthalpy at
which the three-dimensional look-up tables will be computed.
This input is required only if you are modeling a non-adiabatic
system. In general, you should choose the number of enthalpy
points to be one and a half to two times the number of mean
mixture fraction points considered. The default value of 31
enthalpy points may be sufficient for your model, or you may
want to increase this number (up to a maximum of 45). The
number of points required will depend on the chemical system
that you are considering, with more points required in high
heat release systems (e.g., hydrogen/oxygen flames).
Fuel Mixture Fraction contains parameters related to the fuel mixture
fraction:
Fuel Mixture Fraction Points is the number of discrete values of f
at which the look-up tables will be computed. For a two-
mixture-fraction model, this value will also be the number of
points used by FLUENT to compute the PDF if you select
beta for the Probability Density Function in the Species Model
panel (see Section 14.3.3). Increasing the number of points
will yield a more accurate PDF shape, but the calculation
will take longer.
Automatic Distribution enables the automatic discretization of the
fuel mixture fraction and its variance. This feature optimizes
the distribution of the discrete mixture fraction values by clus-
tering them around the peak temperature value. The auto-
matic discretization is recommended in most cases.
Distribution Center Point (available only when Automatic Distribu-
tion is disabled) determines the distribution of the requested
number of discrete values of f. The requested number of
points will be distributed on either side of the center point
with more points concentrated near the center point and fewer
at the endpoints. If the center point is defined as 0.5 (the de-
fault), the values will be distributed uniformly over the range
between 0 and 1. Generally, you should choose this value to
be on the rich side of the stoichiometric value of f. This will
14-62 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
create more points (and hence better resolution and accuracy)
in the stoichiometric range and below—where the calculation
is most critical. Determination of the stoichiometric value of
f is discussed below. Note that you should not set the center
point above 0.8 or below 0.2.
Mixture Fraction Variance Points is the number of discrete values of
f

2
s
at which the look-up tables will be computed. The number
of mixture fraction variance points should be roughly one-half
the number of mean mixture fraction points requested. Lower
resolution is required because the variation along the f

2
s
axis
is, in general, slower than the variation along the f axis of the
look-up tables.
Secondary Partial Fraction contains parameters related to the (optional)
secondary partial fraction:
Secondary Partial Fraction Points is the number of discrete values of
p
sec
at which the look-up tables will be computed. Like Fuel
Mixture Fraction Points, FLUENT will use the Secondary Partial
Fraction Points to compute the PDF if you choose the beta
PDF option (see Section 14.3.3) for a two-mixture-fraction
model. A larger number of points will give a more accurate
shape for the PDF, but with a longer calculation time.
Automatic Distribution enables the automatic discretization of the
secondary partial fraction and its variance. The automatic
discretization is recommended in most cases.
Distribution Center Point (available only when Automatic Distribu-
tion is disabled) determines the distribution of the requested
number of discrete values of p
sec
. The requested number of
points will be distributed on either side of the center point
with more points concentrated near the center point and fewer
at the endpoints. If the center point is defined as 0.5 (the de-
fault), the values will be distributed uniformly over the range
between 0 and 1. For an oxidant or non-reacting secondary
stream, you should keep this default value. For a secondary
fuel stream, you should generally choose this value to be on
the rich side of the stoichiometric value of p
sec
. This will cre-
c Fluent Inc. November 28, 2001 14-63
Modeling Non-Premixed Combustion
ate more points (and hence better resolution and accuracy)
in the stoichiometric range and below—where the calculation
is most critical. Determination of the stoichiometric value of
f
sec
is discussed below. You can then use Equation 14.1-3
to determine the corresponding value for p
sec
. Note that you
should not set the center point above 0.8 or below 0.2.
Equilibrium Chemistry Model contains parameters related to the equilib-
rium chemistry model (see Section 14.1.2). You will not set these if
you have chosen the stoichiometry chemistry model or if you have
used the empirical definition option for fuel composition.
Fuel Rich Flamability Limit controls the equilibrium calculation for
the fuel mixture fraction. A value of 1.0 for the rich limit
implies that equilibrium calculations will be performed over
the full range of mixture fraction. When you use a rich limit
that is less than 1.0, equilibrium calculations are suspended
whenever f or f
fuel
exceeds the limit. This “partial equilib-
rium” model is a useful approach in hydrocarbon combus-
tion calculations, allowing you to bypass complex equilibrium
calculations in the fuel-rich region. The efficiency of partial
equilibrium will be especially important when your model is
non-adiabatic, speeding up the preparation of the look-up ta-
bles.
If you use a rich limit below 1.0, prePDF will ask if you want
to define the reaction stoichiometry at the rich limit or if you
would like the program to compute the rich limit composition
using equilibrium chemistry:
If you choose the automatic calculation, prePDF will deter-
mine the composition at the rich limit using the equilibrium
14-64 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
calculation. If you do not choose the automatic calculation,
you must input the molar stoichiometry at the rich limit using
the Stoichiometric Coefficients panel (see Step 7, above).
Secondary Rich Flamability Limit controls the equilibrium calcula-
tion for the secondary mixture fraction. If your secondary
stream is not a fuel, you should keep the default value of 1.
For a secondary fuel stream, you can consider modifying the
value to use the “partial equilibrium model.” A value of 1.0
for the rich limit implies that equilibrium calculations will be
performed over the full range of mixture fraction. When you
input a rich limit that is less than 1.0, equilibrium calcula-
tions are suspended whenever f
sec
exceeds the limit. (Note
that it is the secondary mixture fraction f
sec
and not the par-
tial fraction p
sec
that is used here.) See the description of the
Fuel Rich Flamability Limit above for details.
Equilibrium Calculations in Fuel Rich Mixtures
Experimental studies and reviews [23, 213] have shown that although the
fuel lean flame region approximates thermodynamic equilibrium, chemi-
cal kinetics will prevail under fuel rich conditions. Therefore, when using
prePDF for non-empirically defined fuels, the partial equilibrium model
is strongly recommended. As described above, this approach suspends
the equilibrium calculations in the rich mixture. Guidelines on how to
set the rich limit values are given below.
If you are using the full equilibrium approach (rich limit of 1 or em-
pirically defined fuel), you should be aware that prePDF will perform
an equilibrium calculation for the fuel (e.g., at f = 1). The resulting
equilibrium fuel composition and temperature will, in most cases, differ
from your original inputs defining the fuel. This indicates that the fuel
composition and temperature, as defined by you, were not at equilibrium
conditions. When prePDF adjusts the fuel composition and temperature
to new equilibrium values, you will receive a warning message:
c Fluent Inc. November 28, 2001 14-65
Modeling Non-Premixed Combustion
The purpose of this warning is to alert you that the fuel inlet temperature
and composition have been modified to new equilibrium values. This
information is important because it impacts how you will define gaseous
fuel inlet boundary conditions in FLUENT, as follows.
The new equilibrium fuel temperature and composition define the fuel
density at gas-phase fuel inlet boundaries in FLUENT. This equilibrium
density should be used to compute the appropriate inlet velocity, pre-
serving the desired mass flow rate of the fuel. You can determine the
equilibrium fuel density using the VIEW-ALPHA/DENSITY text command
in prePDF at the final discrete F-MEAN point (f = 1). In non-adiabatic
systems, the density you should use is that on the enthalpy slice corre-
sponding to your fuel inlet temperature. If your fuel inlet temperature is
equal to the temperature you input in the Operating Conditions panel in
prePDF, you should examine the density on the adiabatic enthalpy slice.
If you have multiple fuel inlets at different inlet temperatures, you can
perform an adiabatic calculation at each temperature to determine the
equilibrium density.
Although prePDF will compute a new equilibrium temperature for the !
fuel, you should use your original prePDF input of fuel inlet tempera-
ture when you define a gas-phase fuel inlet in FLUENT. FLUENT uses
this original, non-equilibrium fuel temperature to compute the inlet fuel
enthalpy. (This enthalpy is the same as that used in the prePDF equilib-
rium calculation.) Based on this inlet enthalpy, FLUENT will determine
the equilibrium temperature, composition, and density at the fuel inlet.
If you are modeling a liquid or coal fuel using the discrete phase model,
the modified equilibrium fuel temperature and composition do not im-
pact your inputs in FLUENT.
14-66 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Determining the Stoichiometric and Rich Limit Values of Mixture Fraction
Determination of the rich limit mixture fraction is an important part
of your inputs in the Solution Parameters panel. Generally, you should
choose the rich limit to be equal to 1.5 to 2 times the stoichiometric
mixture fraction:
f
rich
≈ 2.0f
s
(14.3-3)
The stoichiometric mixture fraction, in turn, can be computed from the
air-to-fuel mass ratio, r, as described in Section 14.1.2 (Equation 14.1-10).
Alternately, you can estimate the stoichiometric mixture fraction by ex-
amining the instantaneous temperature vs. mixture fraction predicted
by prePDF for your adiabatic system. The maximum temperature will
occur near the stoichiometric mixture fraction.
The combustion of methanol in air provides an example of how you can
compute the stoichiometric mixture fraction. Written in terms of molar
stoichiometry, the reaction is
CH
3
OH + 1.5(O
2
+ 3.76N
2
) →CO
2
+ 2H
2
O + 5.64N
2
(14.3-4)
To compute the stoichiometric mixture fraction, first write the reaction
on a mass basis, in terms of the stoichiometric air-to-fuel ratio, r, and
the equivalence ratio, φ. The reaction becomes
φ CH
3
OH +r(O
2
+ 3.76N
2
) →(φ +r) Products (14.3-5)
where r = 6.435. Using Equation 14.1-10, the stoichiometric mixture
fraction (φ = 1.0) is then
f
s
=
φ
φ +r
=
1
7.435
= 0.134 (14.3-6)
and the fuel rich mixture fraction, taken at φ = 2.0, is
c Fluent Inc. November 28, 2001 14-67
Modeling Non-Premixed Combustion
f
rich
=
2
8.435
= 0.237 (14.3-7)
Extension of this exercise to a fuel consisting of a mixture of hydrocar-
bons is straightforward, with Equation 14.3-4 simply taking on a more
general form. Consider, for example, a fuel-air system in which the fuel
is comprised of 60% CH
4
and 40% CO:
(0.6CH
4
+0.4CO)+z(O
2
+3.76N
2
) →xCO
2
+yH
2
O+3.76zN
2
(14.3-8)
After balancing this equation and solving for z, you can compute the air-
to-fuel mass ratio and then compute the stoichiometric mixture fraction
as described above.
Rich Limit Values for Secondary Streams
If the secondary stream is an oxidizer or an inert, the rich limit for the
secondary stream should be set to 1. If it is a second fuel, the single fuel
system analysis above applies, since the secondary rich limit is defined in
terms of secondary mixture fraction, f
sec
(not secondary partial fraction,
p
sec
).
Step 9: Save Your Inputs
When all of the preceding procedures are complete, you should save your
inputs to an “input” file:
File −→ Write −→ Input...
This file contains all of your inputs defining the reaction system in
prePDF. You will have the option to save either a binary (unformat-
ted) file or a formatted (ASCII, or text) file. You can read and edit a
formatted file, but it will require more storage space than the same file
in binary format. Binary files take up less space and can be read and
written by prePDF more quickly, but they cannot be transferred between
all machine types.
14-68 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Step 10: Compute the Look-Up Tables
After saving your inputs, you can initiate the computation of the look-up
tables by prePDF:
Calculate −→PDF Table
The computations performed in prePDF for a single-mixture-fraction cal-
culation culminate in the discrete integration of Equation 14.1-17 (or
14.1-26) as represented in Figure 14.1.9 (or Figure 14.1.10). For a two-
mixture-fraction calculation, prePDF will calculate the physical proper-
ties using Equation 14.1-28 or its adiabatic equivalent. These compu-
tations may take only a few moments for simple systems or they may
require up to an hour for a complex system (e.g., non-adiabatic systems
with 10 or more species). prePDF reports progress as the calculation pro-
ceeds. Below, sample output is shown for an adiabatic, single-mixture-
fraction calculation:
c Fluent Inc. November 28, 2001 14-69
Modeling Non-Premixed Combustion
(*)- INITIALIZING AT ADIABATIC ENTHALPY LINE
.................ADIABATIC CALCULATION......................
POINTS TO-GO EQUILIBRIUM DELTA-PDF
0 375
16 359 T(K) = 2004. F-MEAN = 0.04 F-VAR = .000
17 358 T(K) = 1386. F-MEAN = 0.04 F-VAR = .018
18 357 T(K) = 1108. F-MEAN = 0.04 F-VAR = .036
19 356 T(K) = 1053. F-MEAN = 0.04 F-VAR = .040
20 355 T(K) = 1053. F-MEAN = 0.04 F-VAR = .040
21 354 T(K) = 1053. F-MEAN = 0.04 F-VAR = .040
.
.
.
356 19 T(K) = 467. F-MEAN = 0.96 F-VAR = .040
357 18 T(K) = 467. F-MEAN = 0.96 F-VAR = .040
358 17 T(K) = 467. F-MEAN = 0.96 F-VAR = .040
359 16 T(K) = 467. F-MEAN = 0.96 F-VAR = .040
360 15 T(K) = 467. F-MEAN = 0.96 F-VAR = .040
.
.
.
(*)- CALCULATION SUCCEEDED
After completing the equilibrium calculation at the specified number of
mixture fraction points, prePDF reports that the calculation succeeded.
The resulting look-up tables take the form illustrated in Figure 14.2.3 (or
Figure 14.2.5, for non-adiabatic systems). These look-up tables can be
plotted using the graphics tools available in prePDF, as described below
in Step 12.
Note that in non-adiabatic calculations, the report includes information
on the enthalpy point currently considered:
14-70 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
(*)- INITIALIZING ENTHALPY AT TEMPERATURE LIMITS
.................NON-ADIABATIC CALCULATION......................
POINTS TO-GO H-POINT EQUILIBRIUM DELTA-PDF
0 15375
8 15367 8 T(K) = 298. F-MEAN = 0.00 F-VAR = .000
9 15366 9 T(K) = 334. F-MEAN = 0.00 F-VAR = .000
10 15365 10 T(K) = 888. F-MEAN = 0.00 F-VAR = .000
11 15364 11 T(K) = 1391. F-MEAN = 0.00 F-VAR = .000
12 15363 12 T(K) = 1869. F-MEAN = 0.00 F-VAR = .000
13 15362 13 T(K) = 2334. F-MEAN = 0.00 F-VAR = .000
14 15361 14 T(K) = 2792. F-MEAN = 0.00 F-VAR = .000
15 15360 15 T(K) = 3243. F-MEAN = 0.00 F-VAR = .000
You may notice that non-adiabatic calculations terminate before the tab-
ulated number of points under TO-GO is zero. This is simply because the
final calculations, at mixture fraction equal to 1.0, do not include multi-
ple variance points.
For a two-mixture-fraction calculation, prePDF will print the following
information during the calculation:
(*)- INITIALIZING AT ADIABATIC ENTHALPY
...........ADIABATIC CALCULATION / SECONDARY STREAM.............
POINTS TO-GO EQUILIBRIUM PROGRESS-VARIABLES
0 725
1 724 T(K) = 600. F-FUEL = 0.000 P-SECND = 0.000
2 723 T(K) = 1134. F-FUEL = 0.000 P-SECND = 0.014
3 722 T(K) = 1622. F-FUEL = 0.000 P-SECND = 0.029
4 721 T(K) = 2064. F-FUEL = 0.000 P-SECND = 0.045
5 720 T(K) = 2357. F-FUEL = 0.000 P-SECND = 0.062
6 719 T(K) = 2216. F-FUEL = 0.000 P-SECND = 0.081
7 718 T(K) = 1954. F-FUEL = 0.000 P-SECND = 0.100
8 717 T(K) = 1690. F-FUEL = 0.000 P-SECND = 0.121
9 716 T(K) = 1432. F-FUEL = 0.000 P-SECND = 0.143
The resulting look-up tables take the form illustrated in Figure 14.2.4 (or
c Fluent Inc. November 28, 2001 14-71
Modeling Non-Premixed Combustion
Figure 14.2.6, for non-adiabatic systems). These look-up tables can be
plotted using the graphics tools available in prePDF, as described below.
For a non-adiabatic calculation, the current enthalpy point will be shown
as in the example output listed above for the non-adiabatic single-mixture-
fraction calculation.
Stability Issues in prePDF
Complex chemistry and non-adiabatic effects may make the equilibrium
calculation more time-consuming and difficult. In some instances the
equilibrium calculation may even fail. You may be able to eliminate any
difficulties that you encounter using one of the following techniques:
• Try the calculation as an adiabatic system. Adiabatic system cal-
culations are generally quite straightforward and can provide valu-
able insight into the optimal inputs to the non-adiabatic calcula-
tion. Using the adiabatic results, you can determine the maximum
temperature expected and correct this important input to the non-
adiabatic case. You can determine which species are important to
the reacting system, and eliminate those that are unimportant.
This information can be obtained by a simple review of the look-
up tables generated by the adiabatic calculation. Selecting an ap-
propriate temperature range and an appropriate list of chemical
species to include will greatly simplify the non-adiabatic calcula-
tion. You might also simplify the non-adiabatic calculation by a
better choice of the rich cut-off limit, as described in Step 8, and
adjust the mixture fraction center point to capture the adiabatic
temperature curve more adequately.
• Try reducing the number of species considered. Simplify your
model of the reacting system. If your system includes heavy hydro-
carbons, be sure that you are including basic hydrocarbons such
as CH
4
in the system.
Additional stability issues may arise for solid or heavy liquid fuels that
have been defined using the empirical fuel approach. You may find that
14-72 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
for rich fuel mixtures the equilibrium calculation produces very low tem-
peratures and eventually fails. This indicates that strong endothermic
reactions are taking place and the mixture is not able to sustain them.
In this situation, you may need to raise the heating value of the fuel un-
til prePDF produces acceptable results. Provided that your fuel will be
treated as a liquid or solid (coal) fuel, you can maintain the desired heat-
ing value in your FLUENT simulation. This is accomplished by defining
the difference between the desired and the adjusted heating values as
latent heat (in the case of combusting solid fuel) or heat of pyrolysis (in
the case of liquid fuel).
Informational Messages and Errors Reported During the prePDF
Calculation
prePDF may report a variety of error messages or informational reports as
it computes the equilibrium chemistry and generates the look-up tables.
These messages are detailed in Section 14.3.2.
Step 11: Save the Look-Up Tables
The look-up tables computed by prePDF are stored in a file that you will
read into FLUENT. FLUENT will use the tables to extract the species,
density, and temperature fields from the mixture fraction field that it
predicts as part of the flow-field calculation. The look-up tables must be
saved before you exit from prePDF.
File −→ Write −→ PDF...
The file can be saved as formatted (ASCII, or text) or binary (unformat-
ted), for either FLUENT 4 or FLUENT 6.
Be sure to save a PDF file for the appropriate solver. !
In addition to reading the PDF file into FLUENT for the flow analysis,
you can read it back into prePDF at a later date if you want to examine
the look-up tables using the graphics tools described below, in Step 12.
(All types of PDF files can be read back into prePDF.)
c Fluent Inc. November 28, 2001 14-73
Modeling Non-Premixed Combustion
Step 12: Graphics and Alphanumeric Reports in prePDF
prePDF supplies a number of utilities that allow you to examine the result
of the look-up table computations.
Reviewing the Beta PDF Shape
You can plot the shape of the beta PDF using the Beta-Pdf panel (Fig-
ure 14.3.9).
Display −→Beta PDF...
Figure 14.3.9: The Beta-Pdf Panel in prePDF
This utility simply plots the function, Equation 14.1-22, for any value of
f (Mean Mixture Fraction) and f

2
(Mixture Fraction Variance) that you
define in the panel. Figure 14.1.7 illustrates two of the many forms that
the beta PDF shape may take. Note that none of your inputs in prePDF
will change the beta PDF shape for a given pair of f and f

2
. (Since the
β PDF plots are just for general informational purposes, you can plot
them even when you are working on a two-mixture-fraction problem, for
which the PDFs will be calculated in FLUENT.)
14-74 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Reviewing Instantaneous Values in Adiabatic Single-Mixture-Fraction
Systems
You can plot the variation of instantaneous species concentration, den-
sity, or temperature with the instantaneous mixture fraction using the
Property Curves panel (Figure 14.3.10).
Display −→Property Curves...
Figure 14.3.10: The Adiabatic Property Curves Panel in prePDF
You can select temperature, density, species, or enthalpy as the variable
to be plotted using the Plot Variable drop-down list. The resulting dis-
plays show how these quantities vary with mixture fraction and can be
used to determine the stoichiometric value of mixture fraction, the peak
temperature expected, and the most important species in the system.
Figures 14.3.11 and 14.3.12 show instantaneous values derived for a very
simple hydrocarbon system.
For adiabatic systems, you can also write property data to a file in the
format used by the XY plotter in FLUENT. To write an XY plot file con-
taining property data, use the WRITE-XY-FILE text command in prePDF:
VIEW-GRAPHICS −→ PROPERTY-CURVES −→WRITE-XY-FILE
When you select this command, you will be asked to select the property
to be written and specify a name for the file:
c Fluent Inc. November 28, 2001 14-75
Modeling Non-Premixed Combustion
1.00E+00
8.00E-01
6.00E-01
4.00E-01
2.00E-01
0.00E+00
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
prePDF V4.00
KEY
Fluent Inc.
Mixture Fraction F
M
o
l
e

F
r
a
c
t
i
o
n
INSTANTANEOUS SPECIES COMPOSITION
CHEMICAL EQUILIBRIUM
H2
CO
N2
H2O
CO2
O2
CH4
Figure 14.3.11: Instantaneous Species Mole Fractions Derived From the
Equilibrium Chemistry Calculation
3.28E+03
2.62E+03
1.97E+03
1.31E+03
6.56E+02
0.00E+00
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
prePDF V4.00
KEY
Fluent Inc.
Mixture Fraction F
T
e
m
p
e
r
a
t
u
r
e
INSTANTANEOUS TEMPERATURE (KELVIN)
CHEMICAL EQUILIBRIUM
Figure 14.3.12: Instantaneous Temperature Derived From the Equilib-
rium Chemistry Calculation
14-76 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
COMMANDS AVAILABLE FROM PROPERTY-CURVES:
PLOT WRITE-XY-FILE QUIT
(PROPERTY-CURVES)-
wxy
COMMANDS AVAILABLE FROM WRITE-XY-FILE:
TEMPERATURE DENSITY SPECIES ENTHALPY
QUIT
(WRITE-XY-FILE)-
te
ENTER NAME OF XY PLOT FILE
(S)- DEFAULT- sample.xy
Later, during your FLUENT session, you can read and plot this data
using the File XY Plot panel.
Plot −→File...
Reviewing Instantaneous Values in Adiabatic Two-Mixture-Fraction
Systems
If your problem includes a secondary stream, in addition to choosing
the variable to be plotted, you must also specify a constant value of
the fuel mixture fraction or the secondary partial fraction at which the
property curve should be drawn. Choose either fraction under Constant
Value of and specify its Value. The selected variable will be plotted as a
function of the fraction that is not held constant. In Figure 14.3.13, the
secondary partial fraction is held constant at 0.05, and the plot shows
how temperature varies with fuel mixture fraction.
Reviewing Instantaneous Values in Non-Adiabatic Systems
If your single-mixture-fraction system is non-adiabatic, you can still re-
view the variation of instantaneous scalar values with the instantaneous
mixture fraction. In the non-adiabatic case, because the instantaneous
results depend on the mean enthalpy value, you will specify the mean
mixture fraction, its variance, and the mean enthalpy value at which the
variable will be displayed. The Property Curves panel (Figure 14.3.14)
c Fluent Inc. November 28, 2001 14-77
Modeling Non-Premixed Combustion
3.28E+03
2.62E+03
1.97E+03
1.31E+03
6.56E+02
0.00E+00
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
prePDF V4.00
KEY
Fluent Inc.
T
e
m
p
e
r
a
t
u
r
e
F Fuel
CONSTANT SECONDARY PARTIAL FRACTION 0.050
INSTANTANEOUS TEMPERATURE (KELVIN)
Figure 14.3.13: Instantaneous Temperature Plotted for a Two-Mixture-
Fraction Case
contains the fields required to input these parameters in non-adiabatic
systems.
Display −→Property Curves...
Select temperature, density, species mass fraction, or enthalpy as the
variable to be plotted using the Plot Variable drop-down list. Then enter
the Mean Mixture Fraction, Mixture Fraction Variance, and Mean Enthalpy
at which to display the selected variable. Click Display to generate the
graphical display.
Note that you cannot plot instantaneous property curves for a non- !
adiabatic two-mixture-fraction case. You will instead plot the look-up
tables of instantaneous values using the Nonadiabatic-Table panel.
Note also the following important difference in the Property Curves dis- !
play for adiabatic and non-adiabatic cases. For adiabatic cases, the in-
stantaneous property curves correspond to the values of the look-up ta-
bles at f

2
s
= 0. In non-adiabatic systems, however, the property curves
14-78 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Figure 14.3.14: The Non-Adiabatic Property Curves Panel in prePDF
represent only the intermediate values of the properties prior to the PDF
integrations, and therefore do not correspond to any of the values in the
PDF look-up tables. In order to examine the values stored in the look-
up tables for a non-adiabatic case you should use the Nonadiabatic-Table
panel.
Reviewing the 2D Look-Up Tables Computed by prePDF for a Single
Mixture Fraction
You can use either graphics or alphanumerics to display the 2D PDF
look-up tables generated for single-mixture-fraction adiabatic systems.
To plot the tables, use the Pdf-Table panel (Figure 14.3.15).
Display −→PDF Table...
Using the Plot Variable drop-down list, you can display the look-up table
for temperature, density, or any individual species fraction (defined in
the Species Selection panel that appears when you choose SPECIES).
Figure 14.3.16 illustrates the look-up table generated for temperature
in a simple hydrocarbon combustion model. Similarly, you can use the
VIEW-ALPHA command, available in the text interface, to display the
c Fluent Inc. November 28, 2001 14-79
Modeling Non-Premixed Combustion
Figure 14.3.15: The Pdf-Table Panel in prePDF
look-up table in tabular form at each point in the discrete mean/variance
matrix:
MAIN −→ VIEW-ALPHA
VIEW ALPHA: TEMPERATURE (K)
F-VAR F-MEAN= 1 2 3 4 5
15 1.5E+03 1.5E+03 1.5E+03 1.5E+03 1.5E+03
14 1.5E+03 1.5E+03 1.5E+03 1.5E+03 1.5E+03
13 1.5E+03 1.5E+03 1.5E+03 1.5E+03 1.5E+03
12 1.5E+03 1.5E+03 1.5E+03 1.5E+03 1.5E+03
11 1.5E+03 1.5E+03 1.5E+03 1.5E+03 1.5E+03
.
.
4 1.5E+03 1.6E+03 1.7E+03 1.7E+03 1.8E+03
3 1.5E+03 1.6E+03 1.7E+03 1.8E+03 1.9E+03
2 1.5E+03 1.7E+03 1.8E+03 2.0E+03 2.1E+03
1 1.5E+03 1.8E+03 2.1E+03 2.4E+03 2.7E+03
Reviewing the 2D Look-Up Tables Computed by prePDF for Two Mixture
Fractions
It is important for you to view your temperature and species tables in !
prePDF to ensure that they are adequately but not excessively resolved.
Inadequate resolution will lead to inaccuracies, and excessive resolution
will lead to unnecessarily slow calculation times in FLUENT.
14-80 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
2.50E-01
2.00E-01
1.50E-01
1.00E-01
5.00E-02
0.00E+00
SCALED-F-VARIANCE
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
T
E
M
P
E
R
A
T
U
R
E

K
prePDF V4.00
2.3E+03
1.9E+03
1.5E+03
1.1E+03
7.0E+02
3.0E+02
Fluent Inc.
F-MEAN
MEAN FLAME TEMPERATURE
PDF TABLE - CHEMICAL EQUILIBRIUM
Figure 14.3.16: Two-Dimensional Look-Up Table for Temperature Gen-
erated by prePDF for a Simple Hydrocarbon System (Single-Mixture-
Fraction, Adiabatic System)
c Fluent Inc. November 28, 2001 14-81
Modeling Non-Premixed Combustion
You can use either graphics or alphanumerics to display the 2D look-
up tables of instantaneous properties generated for two-mixture-fraction
adiabatic systems. To plot the tables, use the Property-Table panel:
Display −→Property Table...
Figure 14.3.17: The Property-Table Panel
You will use this panel exactly as described above for the Pdf-Table panel,
but the resulting plot will show the selected variable as a function of in-
stantaneous fuel mixture fraction and secondary partial fraction (instead
of as a function of mean fuel mixture fraction and variance).
Alphanumeric reports are generated in the same way as for single-mixture-
fraction calculations, but the report will list the f
fuel
, p
sec
points instead
of the mean/variance matrix.
VIEW ALPHA: TEMPERATURE (K)
P-SEC F-FUEL= 1 2 3 4 5
7 1.954E+03 1.773E+03 1.593E+03 1.420E+03 1.273E+03
6 2.216E+03 2.020E+03 1.824E+03 1.631E+03 1.442E+03
5 2.357E+03 2.263E+03 2.055E+03 1.845E+03 1.638E+03
4 2.064E+03 2.339E+03 2.279E+03 2.059E+03 1.836E+03
3 1.622E+03 2.043E+03 2.339E+03 2.267E+03 2.032E+03
2 1.134E+03 1.630E+03 2.071E+03 2.357E+03 2.225E+03
1 6.000E+02 1.180E+03 1.696E+03 2.145E+03 2.366E+03
14-82 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Reviewing the 3D Look-Up Tables for Single-Mixture-Fraction
Non-Adiabatic Systems
The look-up tables generated for single-mixture-fraction non-adiabatic
systems contain the mean temperature, density, and species concentra-
tions as a function of three quantities: mean mixture fraction, mixture
fraction variance, and mean enthalpy. Consequently, when you ask to
display the look-up tables in alphanumerics or graphics, you will be
displaying them slice-by-slice. The graphical display begins with the
Nonadiabatic-Table panel (Figure 14.3.18).
Display −→ Nonadiabatic-Table...
Figure 14.3.18: The Nonadiabatic-Table Panel in prePDF
In this panel, you can select the variable to be plotted in the Plot Variable
drop-down list. Next, you must define how the three-dimensional array
of data points available in the look-up table are to be sliced: which
discrete independent variable (either f or H

) is to be held constant and
whether the constant value is to be selected as a numerical value (choose
Value as the Plot type) or by discretization index (choose Slice as the
Plot type). If you choose the latter approach, click the Slice... button to
select the discretization index slice that you want.
c Fluent Inc. November 28, 2001 14-83
Modeling Non-Premixed Combustion
Figure 14.3.19: The Slice Panel in prePDF
In the Slice panel (Figure 14.3.19), select which discretized variable is to
be constant (Enthalpy or F-Mean) and then pick the Slice # (discretiza-
tion index). For example, in the panel in Figure 14.3.19, a look-up table
generated at the tenth discrete value of mean enthalpy has been re-
quested. As discussed in Section 14.2, each slice actually corresponds to
a normalized heat loss or gain. The enthalpy slice index corresponding
to the adiabatic case is displayed in the Adiabatic Slice # field.
To generate the plot, click Apply and close the Slice panel, and then
click Display in the Nonadiabatic-Table panel. A sample plot is shown in
Figure 14.3.20.
Alternately, you may want to define a slice of the 3D look-up table based
on a specific value of one of the independent quantities. When this is the
case, select the Value option under Plot type in the Nonadiabatic-Table
panel. To set the slice, click the Value... button to open the Lookup
Points panel (Figure 14.3.21).
In this panel, you can select a slice of the 3D table that corresponds to:
• constant value of mean enthalpy (Enthalpy Values and Constant
Enthalpy options)
14-84 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
2.50E-01
2.00E-01
1.50E-01
1.00E-01
5.00E-02
0.00E+00
SCALED-F-VARIANCE
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
T
E
M
P
E
R
A
T
U
R
E

K
prePDF V4.00
2.4E+03
2.0E+03
1.6E+03
1.1E+03
7.2E+02
3.0E+02
Fluent Inc.
F-MEAN
MEAN FLAME TEMPERATURE FROM 3D-PDF-TABLE
MEAN ENTHALPY SLICE NUMBER 23
Figure 14.3.20: Display of a Single Slice of the Three-Dimensional Look-
Up Table in a Non-Adiabatic System (Single Mixture Fraction)
• constant value of mean mixture fraction (Constant F-Mean Value)
• adiabatic enthalpy (Enthalpy Values and Adiabatic Relationship op-
tions)
In addition, you supply the physical value of the selected quantity in the
Value field. When the adiabatic enthalpy option is selected, you must
supply the Fuel and Oxidiser Inlet Temperature instead of the fixed value.
prePDF uses this information to construct the adiabatic relationship be-
tween enthalpy and mixture fraction that is used to slice the table. The
adiabatic enthalpy option is very useful, as it allows you to generate
adiabatic (2D) look-up tables for various combinations of fuel and oxi-
dizer inlet temperatures from your 3D look-up table generated for the
non-adiabatic system.
Finally, you can set the Refinement Factor, which determines the res-
olution of the plotted curve. A refinement factor of 1.0 (the default)
implies that the plot will use the same number of discrete points that
c Fluent Inc. November 28, 2001 14-85
Modeling Non-Premixed Combustion
Figure 14.3.21: The Lookup Points Panel in prePDF
you requested in the Solution Parameters panel. Increasing this factor will
cause prePDF to compute and display additional data points, yielding a
smoother plot but requiring some time to compute.
To generate the plot, click Apply and close the Lookup Points panel, and
then click Display in the Nonadiabatic-Table panel.
Reviewing the 3D Look-Up Tables for Two-Mixture-Fraction
Non-Adiabatic Systems
The look-up tables generated for two-mixture-fraction non-adiabatic sys-
tems contain the instantaneous temperature, density, and species con-
centrations as a function of three instantaneous quantities: fuel mixture
14-86 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
fraction, secondary partial fraction, and enthalpy. As for the single-
mixture-fraction case described above, you will use the Nonadiabatic-
Table panel to display the look-up table. The procedure is exactly the
same as that described above, except that you can choose only enthalpy
slices or values on which to display the look-up table.
14.3.2 Informational Messages and Errors Reported by prePDF
The following messages may be issued by prePDF during the case setup,
the calculation of the look-up tables, or postprocessing. The source of
the message and the action required by you, if any, are detailed here.
BOTTOM TEMPERATURE TOO HIGH
From: Solver
Cause: The minimum temperature defined for the non-adiabatic calcu-
lation is higher than the inlet temperatures.
Action: Correct the minimum temperature value.
CALCULATIONS INTERRUPTED
CONTINUE ? (ELSE RETURN TO MAIN MENU)
From: Solver
Cause: Ctrl-C has been pressed.
Action: Typing N will cause the solver to abort to the main menu and
all previous equilibrium iterations will be lost. Typing Y or RETURN
will cause the calculations to continue.
ENTHALPY CURVE GENERATION FAILED
From: Graphics
c Fluent Inc. November 28, 2001 14-87
Modeling Non-Premixed Combustion
Cause: For the non-adiabatic single-mixture-fraction case, prePDF was
unable to construct the instantaneous enthalpy curve required for
the calculation of the instantaneous property curves.
Action: Modify your input of mixture fraction, variance, or enthalpy
for the property curve plot.
ENTHALPY HIGHER THAN ENTHALPY CEILING
From: Graphics
Cause: For the non-adiabatic single-mixture-fraction case the enthalpy
input for the calculation of the instantaneous property curves is
too high.
Action: Decrease the enthalpy value for the property curve plot.
ENTHALPY LOWER THAN ENTHALPY FLOOR
From: Graphics
Cause: For the non-adiabatic single-mixture-fraction case the enthalpy
input for the calculation of the instantaneous property curves is
too low.
Action: Increase the enthalpy value for the property curve plot.
ERROR: NO ATOMS EXIST TO DEFINE THE EMPIRICAL STREAM
From: Setup
Cause: The empirical fuel stream option has been selected but no el-
ements have been defined from which to construct the fuel. Ele-
ments allowed are C, H, O, S, and N.
Action: Add the elements C, H, O, S, and N in the species list.
ERROR: NO CARBON DIOXIDE SPECIES EXISTS
14-88 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
From: Setup
Cause: The empirical fuel stream option has been selected but CO
2
species has not been defined. CO
2
is needed to calculate the heat
of formation of the empirical fuel from its heating value
Action: Add CO
2
in the species list.
ERROR: NO WATER VAPOR SPECIES EXISTS
From: Setup
Cause: The empirical fuel stream option has been selected but H
2
O
species has not been defined. H
2
O is needed to calculate the heat
of formation of the empirical fuel from its heating value.
Action: Add H
2
O in the species list.
ERROR OPENING TEMPORARY LINKING FILE
From: Files or Setup
Cause: prePDF was unable to open the file DBLINK used for temporary
storage of thermodynamic data.
Action: Make sure you have write permission in the working directory.
ERROR WRITING TEMPORARY LINKING FILE
From: Files or Setup
Cause: prePDF was unable to write the file DBLINK used for temporary
storage of thermodynamic data.
Action: Make sure there is space on the disk.
FAULT AT STOICHIOMETRIC REACTION CALCULATION FOR F-MEAN = xx
c Fluent Inc. November 28, 2001 14-89
Modeling Non-Premixed Combustion
From: Solver
Cause: This message may appear for one of the following reasons:
• the temperature limits are not sufficient
• the stoichiometry defined is incorrect.
• the rich flammability limit with the automatic stoichiometry
calculation has been used and the value of rich flammability
limit has been set too low.
Action: Check inputs of temperature limits. Check inputs of stoichiom-
etry. Check the setting of rich flammability limit.
INCORRECT STOICHIOMETRY DEFINED
From: Solver
Cause: The stoichiometry defined does not satisfy the element balance.
Action: Check inputs of stoichiometry.
SETTING UP DATA BASE LINK FILE FAILED
From: Files or Setup
Cause: prePDF was unable to access the thermodynamic properties
database.
Action: Make sure the instructions for installation of prePDF have been
followed and all the environment variables are set correctly.
TOP TEMPERATURE TOO LOW
From: Solver
Cause: The maximum temperature defined for the non-adiabatic cal-
culation is lower than the adiabatic flame temperature for this
mixture.
14-90 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Action: Increase the maximum temperature limit. It is recommended
that this is set at T
adiabatic
+ 100 K. The adiabatic flame tem-
perature T
adiabatic
can be calculated by performing an adiabatic
calculation and reviewing the instantaneous temperature vs. mix-
ture fraction curves predicted by prePDF.
UNABLE TO CALCULATE COMPOSITION AT F-MEAN xx AND TEMPERATURE xxxx K
From: Solver
Cause: The equilibrium calculation has failed. This may happen for
the following reasons:
• The species list defined is not adequate.
• The mixture is liquid for the conditions the equilibrium solver
has entered.
Action: Try using better temperature limits. Experiment with the
species list, using an adiabatic calculation, adding or removing
species based on the amount formed over the mixture fraction
range. Try moving the rich flammability limit closer to the sto-
ichiometric mixture fraction.
UNABLE TO CALCULATE ENTHALPY CURVE AT I-FMEAN = xx J-FVAR = xx K-ENTH = xx
From: Solver
Cause: For the non-adiabatic calculation, prePDF was unable to con-
struct the instantaneous enthalpy curve required for the PDF cal-
culation.
Action: This message should not appear. Contact Fluent customer
support.
c Fluent Inc. November 28, 2001 14-91
Modeling Non-Premixed Combustion
14.3.3 Non-Premixed Model Input and Solution Procedures in
FLUENT
The non-premixed model setup and solution procedure in FLUENT dif-
fers slightly for single- and two-mixture-fraction problems. Below, an
overview of each approach is provided. Note that your FLUENT case
file must always meet the restrictions listed for the non-premixed mod-
eling approach in Section 14.1.3. In this section, details are provided
regarding the problem definition and calculation procedures you follow
in FLUENT.
Single-Mixture-Fraction Approach
For a single-mixture-fraction system, when you have completed the cal-
culation of the mixture fraction/PDF look-up tables in prePDF, you are
ready to begin your reacting flow simulation in FLUENT. In FLUENT,
you will solve the flow field and predict the spatial distribution of f and
f

2
(and H

if the system is non-adiabatic or χ
st,d
if the system is based
on laminar flamelets). FLUENT will obtain the implied values of tem-
perature and individual chemical species mass fractions from the look-up
tables.
Two-Mixture-Fraction Approach
When a secondary stream is included, FLUENT will solve transport equa-
tions for the mean secondary partial fraction (p
sec
) and its variance in
addition to the mean fuel mixture fraction and its variance. FLUENT
will then look up the instantaneous values for temperature, density, and
individual chemical species in the look-up tables, compute the PDFs
for the fuel and secondary streams, and calculate the mean values for
temperature, density, and species.
Note that in order to avoid both inaccuracies and unnecessarily slow
calculation times, it is important for you to view your temperature and
species tables in prePDF to ensure that they are adequately but not
excessively resolved.
14-92 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Step 1: Start FLUENT and Read a Grid File
Start your FLUENT session in the usual way, as described in Section 1.5,
and then read in a grid file. The number and types of inlets in your model
must meet the constraints of the non-premixed modeling approach, as
discussed in Section 14.1.3 and illustrated in Figures 14.1.12, 14.1.13,
and 14.1.14.
Starting a Non-Premixed Calculation From a Previous Case File
You can read a previously defined FLUENT case file as a starting point
for your non-premixed combustion modeling. If this case file contains
inputs that are incompatible with the current non-premixed combustion
model, FLUENT will alert you when the non-premixed model is turned
on and it will turn off those incompatible models. For example, if the
case file includes species that differ from those included in the PDF file
created by prePDF, these species will be disabled. If the case file contains
property descriptions that conflict with the property data in the chemical
database, these property inputs will be ignored.
See Step 2, below, for important information about PDF files created by !
previous versions of prePDF.
Step 2: Activate the Non-Premixed Combustion Model
Preliminaries
Before turning on the non-premixed combustion model, you must enable
turbulence calculations in the Viscous Model panel.
Define −→ Models −→Viscous...
If your model is non-adiabatic, you should also enable heat transfer (and
radiation, if required).
Define −→ Models −→Energy...
Define −→ Models −→Radiation...
Figure 14.1.11 illustrates the types of problems that must be treated as
non-adiabatic. Note, however, that the decision to include non-adiabatic
c Fluent Inc. November 28, 2001 14-93
Modeling Non-Premixed Combustion
effects is made in prePDF. FLUENT will turn off the energy equation if
your prePDF inputs are for an adiabatic system.
Enabling Non-Premixed Combustion
Before any other modeling inputs (e.g., setting of boundary conditions
or properties) you should turn on the non-premixed combustion model,
because activating this model will impact how other inputs are requested
during your subsequent work. The non-premixed combustion model is
enabled in the Species Model panel.
Define −→ Models −→Species...
Figure 14.3.22: The Species Model Panel in FLUENT
Select Non-Premixed Combustion under the Model heading. When you
click OK in the Species Model panel, a Select File dialog box will imme-
diately appear, prompting you for the name of the PDF file containing
the look-up tables created in prePDF. (The PDF file is the file you saved
using the File/Write/PDF... menu item in prePDF after computing the
look-up tables.) FLUENT will indicate that it has successfully read the
specified PDF file:
14-94 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Reading "/home/mydirectory/adiabatic.pdf"...
read 5 species (binary c, adiabatic prepdf)
pdf file successfully read.
Done.
After you read in the PDF file, FLUENT will inform you that some
material properties have changed. You can accept this information; you
will be updating properties later on.
You can read in an altered PDF file at any time by using the File/Read/Pdf...
menu item.
Recall that the non-premixed combustion model is available only when !
you used the segregated solver; it cannot be used with the coupled
solvers. Also, the non-premixed combustion model is available only when
turbulence modeling is active.
If you are modeling a non-adiabatic system and you wish to include the
effects of compressibility, re-open the Species Model panel (Figure 14.3.23)
and turn on Compressibility Effects under PDF Options. This option tells
FLUENT to update the density, temperature, species mass fraction, and
enthalpy from the PDF tables to account for the varying pressure of the
system. When the non-premixed combustion model is active, you can
enable compressibility effects only in the Species Model panel. For other
models, you will specify compressible flow (ideal-gas, boussinesq, etc.) in
the Materials panel.
Using PDF Files Created by Previous Releases of prePDF
PDF files created by prePDF 1 cannot be read into FLUENT or into
prePDF 4 (the current version). If you have prePDF 1 files, read the input
file into prePDF 4, recalculate the look-up tables, and save a new PDF
file to be read into FLUENT. As noted in Section 14.3.5, prePDF 1 input
files that were created for coal combustion systems must be modified
before computing the PDF look-up tables in prePDF 4.
PDF files created by prePDF 2 can be read into FLUENT, but it is rec-
ommended that you recalculate the look-up tables in prePDF 4. In these
versions of prePDF, the mixture fraction variance was not scaled to its
c Fluent Inc. November 28, 2001 14-95
Modeling Non-Premixed Combustion
Figure 14.3.23: The Species Model Panel With Available PDF Options
maximum value while building the PDF table. This resulted in a lower-
resolution table, especially for lower mixture fraction values, and at mix-
ture fraction values close to 0 and 1. To take advantage of a more ad-
vanced PDF table look-up scheme, you can read a PDF or input file
created by prePDF 2 into prePDF 4 and recalculate the look-up table.
Two-mixture-fraction PDF files created in prePDF 2 should be read into
prePDF 4 and written out in FLUENT 6 format. (Two-mixture-fraction
PDF files written by prePDF 2 cannot be read directly into FLUENT.)
Table 14.3.1 summarizes the recommended procedures for using old PDF
files in FLUENT.
Retrieving the PDF File During Case File Reads
The PDF filename is specified to FLUENT only once. Thereafter, the
filename is stored in your FLUENT case file and the PDF file will be
automatically read into FLUENT whenever the case file is read. FLUENT
will remind you that it is reading the PDF file after it finishes reading
the rest of the case file by reporting its progress in the text (console)
window.
14-96 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Table 14.3.1: Using Old PDF Files in FLUENT
PDF file type Readable in
prePDF 4?
Readable
in FLUENT?
Recommended
Procedure
prePDF 1 input files only no Read input file into
prePDF 4, recalcu-
late PDF table, and
write a PDF file in
FLUENT 6 format.
prePDF 2 (single
mixture fraction)
yes yes Read input or PDF
file into prePDF 4,
recalculate PDF ta-
ble, and write a
PDF file in FLU-
ENT 6 format.
prePDF 2 (two
mixture fractions)
yes no Read PDF file into
prePDF 4 and write
a PDF file in FLU-
ENT 6 format.
prePDF 3 yes yes prePDF 3 files are
compatible with
both prePDF 4 and
FLUENT 6.
c Fluent Inc. November 28, 2001 14-97
Modeling Non-Premixed Combustion
Note that the PDF filename stored in your case file may not contain the
full name of the directory in which the PDF file exists. The full directory
name will be stored in the case file only if you initially read the PDF
file through the GUI (or if you typed in the directory name along with
the filename when using the text interface). In the event that the full
directory name is absent, the automatic reading of the PDF file may fail
(since FLUENT does not know which directory to look in for the file), and
you will need to manually specify the PDF file. The safest approaches
are to use the GUI when you first read the PDF file or to supply the full
directory name when using the text interface.
Step 3: Define Boundary Conditions
Input of Mixture Fraction Boundary Conditions
When the non-premixed combustion model is used, flow boundary con-
ditions at inlets and exits (i.e., velocity or pressure, turbulence intensity)
are defined in the usual way. Species mass fractions at inlets are not re-
quired. Instead, you define values for the mean mixture fraction, f, and
the mixture fraction variance, f

2
, at inlet boundaries. (For problems
that include a secondary stream, you will define boundary conditions for
the mean secondary partial fraction and its variance as well as the mean
fuel mixture fraction and its variance.) These inputs provide boundary
conditions for the conservation equations you will solve for these quanti-
ties. The inlet values are supplied in the boundary conditions panel for
the selected inlet boundary (e.g., Figure 14.3.24).
Define −→ Boundary Conditions...
Input the Mean Mixture Fraction and Mixture Fraction Variance (and the
Secondary Mean Mixture Fraction and Secondary Mixture Fraction Vari-
ance, if you are using two mixture fractions). In general, the inlet value
of the mean fractions will be 1.0 or 0.0 at flow inlets: the mean fuel
mixture fraction will be 1.0 at fuel stream inlets and 0.0 at oxidizer or
secondary stream inlets; the mean secondary mixture fraction will be 1.0
at secondary stream inlets and 0.0 at fuel or oxidizer inlets. The fuel or
secondary mixture fraction will lie between 0.0 and 1.0 only if you are
modeling flue gas recycle, as illustrated in Figure 14.1.15 and discussed
14-98 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
Figure 14.3.24: The Velocity Inlet Panel Showing Mixture Fraction
Boundary Conditions
c Fluent Inc. November 28, 2001 14-99
Modeling Non-Premixed Combustion
in Section 14.1.2. The fuel or secondary mixture fraction variance can
usually be taken as zero at inlet boundaries.
Input of Thermal Boundary Conditions and Fuel Inlet Velocities
If your model is non-adiabatic, you should input the Temperature at the
flow inlets. While the inlet temperatures were requested in prePDF (as
the Fuel Inlet Temperature, Oxidiser Inlet Temperature, and (if applicable)
Secondary Inlet Temperature in the Operating Conditions panel), these
inputs were used only in the construction of the look-up tables. The inlet
temperatures for each fuel, oxidizer, and secondary inlet in your non-
adiabatic model should be defined, in addition, as boundary conditions in
FLUENT. It is acceptable for the inlet temperature boundary conditions
defined in FLUENT to differ slightly from those you input in prePDF. If
the inlet temperatures differ significantly from those in prePDF, however,
your look-up tables may provide less accurate interpolation. This is
because the discrete points in the look-up tables were selected based on
the inlet temperatures as defined in prePDF.
When you are using the full equilibrium model (rich limit of 1.0), prePDF
will in most cases predict a modified equilibrium fuel temperature and
composition. As detailed in Section 14.3.1, your inlet velocity at gas-
phase fuel inlets should be based on the density corresponding to this
adjusted temperature and composition. The temperature at the gas-
phase fuel inlet, however, should be retained at the value you used to
define the fuel inlet in prePDF. Similar equilibrium adjustments may
occur, under unusual circumstances, at oxidizer inlets and your inputs
should be determined in the same way.
Wall thermal boundary conditions should also be defined for non-adiabatic
non-premixed combustion calculations. You can use any of the standard
conditions available in FLUENT, including specified wall temperature,
heat flux, external heat transfer coefficient, or external radiation. If ra-
diation is to be included within the domain, the wall emissivity should
be defined as well. See Section 6.13.1 for details about thermal boundary
conditions at walls.
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14.3 User Inputs for the Non-Premixed Equilibrium Model
Step 4: Define Phy sical Properties
When you use the non-premixed combustion model, the material used
for all fluid zones is automatically set to pdf-mixture. This material is a
special case of the mixture material concept discussed in Section 13.1.2.
The constituent species of this mixture are the species that you defined
in prePDF; you cannot change them in FLUENT. When the non-premixed
model is used, heat capacities, molecular weights, and enthalpies of
formation for each species considered are extracted from the chemical
database, so you will not modify any properties for the constituent
species in the PDF mixture. For the PDF mixture itself, the density
is determined from the look-up tables and the specific heat is deter-
mined via the mixing law discussed in Section 7.5.4, using specific heat
values for the constituent species obtained from the chemical database
(thermodb.scm).
The physical property inputs for a non-premixed combustion problem are
therefore only the transport properties (viscosity, thermal conductivity,
etc.) for the PDF mixture. To set these in the Materials panel, choose
mixture as the Material Type, pdf-mixture (the default, and only choice)
in the Mixture Materials list, and set the desired values for the transport
properties.
Define −→Materials...
See Chapter 7 for details about setting physical properties. The trans-
port properties in a non-premixed combustion problem can be defined
as functions of temperature, if desired, but not as functions of composi-
tion. In practice, since turbulence effects will dominate, it will be of little
benefit to include even the temperature dependence of these transport
properties.
If you are modeling radiation heat transfer, you will also input radiation
properties, as described in Section 7.6. Composition-dependent absorp-
tion coefficients (using the WSGGM) are allowed.
Step 5: Solve the Flow Problem
The next step in the non-premixed combustion modeling process in FLU-
ENT is the solution of the mixture fraction and flow equations. First,
c Fluent Inc. November 28, 2001 14-101
Modeling Non-Premixed Combustion
initialize the flow. By default, the mixture fraction and its variance have
initial values of zero, which is the recommended value; you should gener-
ally not set non-zero initial values for these variables. See Section 22.13
for details about solution initialization.
Solve −→ Initialize −→Initialize...
Next, begin calculations in the usual manner.
Solve −→ Iterate...
During the calculation process, FLUENT reports residuals for the mixture
fraction and its variance in the fmean and fvar columns of the residual
report:
iter cont x-vel y-vel k epsilon fmean fvar
28 1.57e-3 4.92e-4 4.80e-4 2.68e-2 2.59e-3 9.09e-1 1.17e+0
29 1.42e-3 4.43e-4 4.23e-4 2.48e-2 2.30e-3 8.89e-1 1.15e+0
30 1.28e-3 3.98e-4 3.75e-4 2.29e-2 2.04e-3 8.88e-1 1.14e+0
(For two-mixture-fraction calculations, columns for psec and pvar will
also appear.)
Under-Relaxation Factors for PDF Equations
The transport equations for the mean mixture fraction and mixture frac-
tion variance are quite stable and high under-relaxation can be used when
solving them. By default, an under-relaxation factor of 1 is used for the
mean mixture fraction (and secondary partial fraction) and 0.9 for the
mixture fraction variance (and secondary partial fraction variance). If
the residuals for these equations are increasing, you should consider de-
creasing these under-relaxation factors, as discussed in Section 22.9.
Density Under-Relaxation
One of the main reasons a combustion calculation can have difficulty
converging is that large changes in temperature cause large changes in
density, which can, in turn, cause instabilities in the flow solution. FLU-
ENT allows you to under-relax the change in density to alleviate this
14-102 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
difficulty. The default value for density under-relaxation is 1, but if you
encounter convergence trouble you may wish to reduce this to a value
between 0.5 and 1 (in the Solution Controls panel).
Tuning the PDF Parameters for Two-Mixture-Fraction Calculations
For cases that include a secondary stream, the PDF integrations are
performed inside FLUENT. The parameters for these integrations are
defined in the Species Model panel (Figure 14.3.25).
Define −→ Models −→Species...
Figure 14.3.25: The Species Model Panel for a Two-Mixture-Fraction Calcu-
lation
The parameters are as follows:
Compressibility Effects (non-adiabatic systems only) tells FLUENT to up-
c Fluent Inc. November 28, 2001 14-103
Modeling Non-Premixed Combustion
date the density, temperature, species mass fraction, and enthalpy
from the PDF tables to account for the varying pressure of the
system.
Probability Density Function specifies which type of PDF should be used.
You can pick either double delta (the default) or beta in the drop-
down list. These choices are the same as what you saw in prePDF
for the single-mixture-fraction case. (See Section 14.1.2.) The
double delta PDF has the advantage of being faster than the beta
PDF, and it is the default. The beta function, however, may be a
more accurate representation of the PDF.
Number of Flow Iterations Per Property Update specifies how often the
density, temperature, and specific heats are updated from the look-
up table. Remember that when you are calculating two mixture
fractions, the updating of properties includes computation of the
PDFs and can be quite CPU-intensive. You should generally not
reduce the Number of Flow Iterations Per Property Update below
the default value of 10, unless you are experiencing convergence
difficulties.
For simulations involving non-adiabatic multiple strained flamelets,
looking up the four-dimensional PDF tables can be CPU-intensive
if a large number of species exist in the flamelet files. In such
cases, the Number of Flow Iterations Per Property Update controls
the updating of the mean molecular weight, which involves looking
up the PDF tables for the species mass fractions.
Step 6: Postprocessing the Non-Premixed Model Results in
FLUENT
The final step in the non-premixed combustion modeling process is the
postprocessing of species concentrations and temperature data from the
mixture fraction and flow-field solution data. The following variables are
of particular interest:
• Mean Mixture Fraction (in the Pdf... category)
• Secondary Mean Mixture Fraction (in the Pdf... category)
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14.3 User Inputs for the Non-Premixed Equilibrium Model
• Mixture Fraction Variance (in the Pdf... category)
• Secondary Mixture Fraction Variance (in the Pdf... category)
• Fvar Prod (in the Pdf... category)
• Fvar2 Prod (in the Pdf... category)
• Mass fraction of (species-n) (in the Species... category)
• Mole fraction of (species-n) (in the Species... category)
• Concentration of (species-n) (in the Species... category)
• Static Temperature (in the Temperature... category)
• Enthalpy (in the Temperature... category)
These quantities can be selected for display in the indicated category
of the variable-selection drop-down list that appears in postprocessing
panels. See Chapter 27 for their definitions.
In all cases, the species concentrations are derived from the mixture frac-
tion/variance field using the look-up tables. Note that temperature and
enthalpy can be postprocessed even when your FLUENT model is an adi-
abatic non-premixed combustion simulation in which you have not solved
the energy equation. In both the adiabatic and non-adiabatic cases, the
temperature is derived from the look-up table created in prePDF.
Figures 14.3.26 and 14.3.27 illustrate typical results for a methane diffu-
sion flame modeled using the non-premixed approach.
14.3.4 Modeling Liquid Fuel Combustion Using the
Non-Premixed Model
Liquid fuel combustion can be modeled with the non-premixed model.
In prePDF, the fuel vapor, which is produced by evaporation of the liq-
uid fuel, is defined as the fuel stream, and the oxidizer (e.g., air) inlet
composition is defined as the oxidizer stream. (See Section 14.3.1.) The
liquid fuel that evaporates within the domain appears as a source of the
fuel mixture fraction, f, when the non-premixed model is used.
c Fluent Inc. November 28, 2001 14-105
Modeling Non-Premixed Combustion
Contours of Mean Mixture Fraction
1.00e+00
9.00e-01
8.00e-01
7.00e-01
6.00e-01
5.00e-01
4.00e-01
3.00e-01
2.00e-01
1.00e-01
0.00e+00
Figure 14.3.26: Predicted Contours of Mixture Fraction in a Methane
Diffusion Flame
Contours of Mass fraction of co2
1.35e-01
1.22e-01
1.08e-01
9.48e-02
8.12e-02
6.77e-02
5.42e-02
4.06e-02
2.71e-02
1.35e-02
0.00e+00
Figure 14.3.27: Predicted Contours of CO
2
Mass Fraction Using the
Non-Premixed Combustion Model
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14.3 User Inputs for the Non-Premixed Equilibrium Model
Within FLUENT, you define the liquid fuel model in the usual way. The
gas phase (oxidizer) flow inlet is modeled using an inlet mixture fraction
of zero and the fuel droplets are introduced as discrete-phase injections
(see Section 19.9). The property inputs for the liquid fuel droplets are
unaltered by the non-premixed model, and should be input as usual
(see Section 19.11). Note that when you are requested to input the gas
phase species destination for the evaporating liquid, you should input
the species that comprises the fuel stream as defined in prePDF.
Note that if the fuel stream was defined as a mixture of components
in prePDF, you should simply select one of these components as the
“evaporating species”. FLUENT will ensure that the mass evaporated
from the liquid droplet enters the gas phase as a source of the fuel mixture
that you defined in prePDF. The evaporating species you select here
is used only to compute the diffusion controlled driving force in the
evaporation rate.
14.3.5 Modeling Coal Combustion Using the Non-Premixed
Model
Coal combustion can be modeled with the non-premixed approach, us-
ing either a single mixture fraction (fuel stream) or using two mixture
fractions (fuel stream and secondary stream). This section describes
the modeling options and special input procedures for coal combustion
models using the non-premixed approach.
Note that prePDF 4 uses a different formulation for coal combustion than !
that used in prePDF 1. If you have a coal combustion system defined
in a prePDF 1 input file, you can read that input file into prePDF 4 but
you will have to modify the definition of the coal composition before
computing the new prePDF 4 PDF look-up tables. Using a prePDF 1
input file in prePDF 4, without making the required modifications to
the definition of coal composition, will result in an incorrect PDF look-
up table. The correct prePDF 4 procedures for definition of the fuel
composition are described in this section.
PDF files created by prePDF 2 or 3 will have the correct inputs for coal
composition, so you need not change them. You may however, want to
consider recomputing the look-up tables in prePDF 4, as described in
c Fluent Inc. November 28, 2001 14-107
Modeling Non-Premixed Combustion
Section 14.3.3. If you have a two-mixture-fraction PDF file from prePDF
2 or 3, you will need to read it into prePDF 4 and write it out in FLUENT
6 format.
Non-Premixed Modeling Options for Coal Combustion
There are three basic non-premixed modeling options for coal combus-
tion:
• When coal is the only fuel in the system, you can model the coal us-
ing two mixture fractions. When this approach is used, one stream
is used to represent the char and the other stream is used to rep-
resent volatiles. Generally, the char stream composition is repre-
sented as 100% C(s). The volatile stream composition is defined
by selecting appropriate species and setting their mole or mass
fractions. Alternately, you can use the empirical method (input of
atom fractions) for defining these compositions.
Using two mixture fractions to model coal combustion is more ac- !
curate than using one mixture fraction as the volatile and char
streams are modeled separately. However, the two-mixture-fraction
model incurs significant additional computational expense since the
multi-dimensional PDF integrations are performed at run-time.
• When coal is the only fuel in the system, you can choose to model
the coal using a single mixture fraction (the fuel stream). When
this approach is adopted, the fuel composition you define includes
both volatiles species and char. Char is typically represented by
including C(s) in the species list. You can define the fuel stream
composition by selecting appropriate species and setting their mole
fractions, or by using the empirical method (input of atom frac-
tions). Definition of the composition is described in detail below.
Using a single mixture fraction for coal combustion is less accurate !
than using two mixture fractions. However, convergence in FLU-
ENT should be substantially faster than the two-mixture-fraction
model.
• When coal is used with another (gaseous or liquid) fuel, you must
model the coal with one mixture fraction and use a second mix-
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14.3 User Inputs for the Non-Premixed Equilibrium Model
ture fraction to represent the second (gaseous or liquid) fuel. The
stream associated with the coal composition is defined as detailed
below for single-mixture-fraction models.
Defining the Coal Composition in prePDF:
Single-Mixture-Fraction Models
When coal is modeled using a single mixture fraction (the fuel stream),
the fuel stream composition can be input using one of the following two
methods:
• Conventional approach: Define the mixture of species in the coal
and their mole or mass fractions in the fuel stream:
1. Use the Define Species panel to select a list of species present
in the coal combustion system (e.g., C
3
H
8
, CH
4
, CO, CO
2
,
H
2
O(l), H
2
O, H
2
, OH, H, O, C(s), O
2
, and N
2
).
2. Using the Composition panel, select the fuel stream and then
define the mole or mass fractions of each of the species that are
present in the coal fuel. Note that C(s) is used to represent
the char content of the coal. For example, consider a coal
that has a molar composition of 40% volatiles and 60% char
on a dry ash free (DAF) basis. Assuming the volatiles can
be represented by an equimolar mixture of C
3
H
8
and CO,
the fuel stream composition defined in the Composition panel
would be C
3
H
8
=0.2, CO = 0.2, and C(s)=0.60. Note that the
coal composition should always be defined in prePDF on an
ash free basis, even if ash will be considered in the FLUENT
calculation.
The following table illustrates the conversion from a typical
mass-based proximate analysis to the species fraction inputs
required by prePDF. Note that the conversion requires that
you make an assumption regarding the species representing
the volatiles. Here, the volatiles are assumed to exist as an
equimolar mix of propane and carbon monoxide.
c Fluent Inc. November 28, 2001 14-109
Modeling Non-Premixed Combustion
Proximate Analysis Weight % kg Moles Mole
(DAF) (DAF) Fraction
(DAF)
Volatiles 30
C
3
H
8
0.1833 .00417 0.0715
CO 0.1167 .00417 0.0715
Fixed Carbon (C(s)) 60 0.6 0.050 0.8570
Ash 10 - - -
(Total) .05834 1.0
Moisture in the coal can be considered by adding it in the fuel
composition as liquid water, H
2
O(l). The moisture can also be
defined as water vapor, H
2
O, provided that the corresponding
latent heat is included in the discrete phase material inputs
in FLUENT.
• Empirical fuel approach: Use the Empirically Defined Streams op-
tion for the fuel stream. This method is ideal if you have an ele-
mental analysis of the coal.
1. Use the Define Species panel to select a list of species present
in the coal combustion system (e.g., C
3
H
8
, CH
4
, CO, CO
2
,
H
2
O(l), H
2
O, H
2
, OH, C(s), O
2
, and N
2
). In addition, you
must select atomic C, H, N, S, and O.
2. In the Composition panel, select the fuel stream and then de-
fine the molar atom fractions of C, H, N, S, and O in the fuel
stream. In addition, you will input the lower heating value
and mean specific heat of the coal. prePDF will use these in-
puts to determine the mole fractions of the chemical species
you have included in the system.
Note that for both of these composition input methods, you should take
care to distinguish atomic carbon, C, from solid carbon, C(s). Atomic
carbon should only be selected if you are using the empirical fuel input
method.
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14.3 User Inputs for the Non-Premixed Equilibrium Model
Defining the Coal Composition in prePDF: Two-Mixture-Fraction
Models
If your FLUENT model will represent the coal using both the fuel stream
and the secondary stream, one stream is used to represent char and the
other stream is used to represent volatiles. (Typically the fuel stream is
used to represent the char and the secondary stream is used to represent
volatiles, but the reverse is also possible. In the procedures below, it
is assumed that the fuel stream represents the char and the secondary
stream represents the volatiles.)
The fuel stream and secondary stream compositions can be input using
one of the following two methods:
• Conventional approach: Define the mixture of species in the coal
and their mole or mass fractions in the fuel and secondary streams:
1. Use the Define Species panel to select a list of species present
in the coal combustion system (e.g., C
3
H
8
, CH
4
, CO, CO
2
,
H
2
O(l), H
2
O, H
2
, OH, H, O, C(s), O
2
, and N
2
).
2. Using the Composition panel, select the fuel stream and define
the mole or mass fractions of species used to represent the
char. Generally, you will input 100% C(s) for the fuel stream.
3. Using the Composition panel, select the secondary stream and
define the mole or mass fractions of species used to represent
the volatiles.
• Empirical fuel approach: Use the Empirically Defined Streams op-
tion for the volatile (in this case, secondary) stream. This method
is ideal if you have an elemental analysis of the coal.
1. Use the Define Species panel to select a list of species present
in the coal combustion system (e.g., C
3
H
8
, CH
4
, CO, CO
2
,
H
2
O(l), H
2
O, H
2
, OH, C(s), O
2
, and N
2
). In addition, you
must select atomic C, H, N, S, and O.
2. Using the Composition panel, select the fuel stream and define
the mole or mass fractions of species used to represent the
char. Generally, you will input 100% C(s) for the fuel stream.
c Fluent Inc. November 28, 2001 14-111
Modeling Non-Premixed Combustion
This procedure assumes that you are not using an empirical
input for the fuel stream (char).
3. Using the Composition panel, select the secondary stream and
define the atom fractions of C, H, N, S, and O in the volatiles.
In addition, you will input the lower heating value and mean
specific heat of the coal. prePDF will use these inputs to
determine the mole fractions of the chemical species you have
included in the system. For example, consider coal with the
following DAF (dry ash free) data and elemental analysis:
Proximate Analysis Wt % Wt %
(dry) (DAF)
Volatiles 28 30.4
Char (C(s)) 64 69.6
Ash 8 -
Element Wt % (DAF) Wt % (DAF)
C 89.3 89.3
H 5.0 5.0
O 3.4 3.4
N 1.5 2.3
S 0.8 -
(Note that in the final column, for modeling simplicity, the
sulfur content of the coal has been combined into the nitrogen
mass fraction.)
You can combine the proximate and ultimate analysis data
to yield the following elemental composition of the volatile
stream:
Element Mass Wt % Moles Mole Fraction
C (89.3 - 69.6) 0.65 5.4 0.24
H 5.0 0.16 16 0.70
O 3.4 0.11 0.7 0.03
N 2.3 0.08 0.6 0.03
Total 30.4 22.7
This adjusted composition is used to define the secondary
stream (volatile) composition.
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14.3 User Inputs for the Non-Premixed Equilibrium Model
The lower heating value of the volatiles can be computed from
the known heating value of the coal and the char (DAF):
– LCV
coal,DAF
= 35.3 MJ/kg
– LCV
char,DAF
= 32.9 MJ/kg
You can compute the heating value of the volatiles as
LCV
vol
=
35.3 MJ/kg −0.696 ×32.9 MJ/kg
0.304
or
LCV
vol
= 40.795 MJ/kg
Note that for both of these composition input methods, you should take
care to distinguish atomic carbon, C, from solid carbon, C(s). Atomic
carbon should only be selected if you are using the empirical fuel input
method.
Coal Modeling Inputs in FLUENT
Within FLUENT, the coal combustion simulation is defined as usual when
the non-premixed combustion model is selected. The air (oxidizer) inlets
are defined as having a mixture fraction value of zero. No gas phase fuel
inlets will be included and the sole source of fuel will come from the
coal devolatilization and char burnout. The coal particles are defined as
injections using the Set Injection Properties panel in the usual way, and
physical properties for the coal material are specified as described in Sec-
tion 19.11. You should keep in mind the following issues when defining
injections and discrete-phase material properties for coal materials:
• In the Set Injection Properties panel, you will specify for the Ox-
idizing Species one of the components of the oxidizer stream, as
defined in prePDF. This species concentration field will be used to
calculate the diffusion-controlled driving force in the char burnout
law (if applicable).
The specification of the char and volatile streams differs depending
on the type of model you are defining:
c Fluent Inc. November 28, 2001 14-113
Modeling Non-Premixed Combustion
– If the coal is modeled using a single mixture fraction, the
gas phase species representing the volatiles and the char com-
bustion are represented by the mixture fraction used by the
non-premixed combustion model.
– If the coal is modeled using two mixture fractions, rather than
specifying a destination species for the volatiles and char, you
will instead specify the Devolatilizing Stream and Char Stream.
– If the coal is modeled using one mixture fraction, and an-
other fuel is modeled using a second mixture fraction, you
should specify the stream representing the coal as both the
Devolatilizing Stream and the Char Stream.
• In the Materials panel, Vaporization Temperature should be set equal
to the fuel inlet temperature used in prePDF. This temperature
controls the onset of the devolatilization process. Stated inversely,
the fuel inlet temperature that you define in prePDF should be set
to the temperature at which you want to initiate devolatilization.
This way, the look-up tables produced by prePDF will include the
appropriate temperature range for your process.
• In the Materials panel, Volatile Component Fraction and Combustible
Fraction should be set to values that are consistent with the coal
composition used to define the fuel stream (and secondary stream)
composition in prePDF.
• Also in the Materials panel, you will be prompted for the Burnout
Stoichiometric Ratio and for the Latent Heat. The Burnout Stoichio-
metric Ratio is used in the calculation of the diffusion controlled
burnout rate but has no other impact on the system chemistry
when the non-premixed combustion model is used. The Burnout
Stoichiometric Ratio is the mass of oxidant required per mass of
char. The default value of 1.33 assumes that C(s) is oxidized by
O
2
to yield CO. The Latent Heat input determines the heat required
to generate the vapor phase volatiles defined in the non-premixed
system chemistry. You can usually set this value to zero when
the non-premixed model is used, since your definition of volatile
species will have been based on the overall heating value of the
14-114 c Fluent Inc. November 28, 2001
14.3 User Inputs for the Non-Premixed Equilibrium Model
coal. However, if the coal composition defined in prePDF includes
water content, the latent heat should be set as follows:
– Set latent heat to zero if the water content of the coal has been
defined as H2O(L). In this case, the prePDF system chemistry
will include the latent heat required to vaporize the liquid
water.
– Set latent heat to the value for water (2.25 × 10
6
J/kg), ad-
justed by the mass loading of water in the volatiles, if the
water content of the coal has been defined using water va-
por, H2O. In this case, the water content you defined will be
evolved along with the other species in the coal but the prePDF
system chemistry does not include the latent heat effect.
• The Density you define for the coal in the Materials panel should
be the apparent density, including ash content. This is to be dis-
tinguished from the input of C(s) density in prePDF, where the
density of dry ash free char should be used.
• You will not be asked to define the Heat of Reaction for Burnout
for the char combustion. This quantity is computed based on your
inputs to prePDF.
Postprocessing Non-Premixed Models of Coal Combustion
FLUENT reports the rate of volatile release from the coal using the DPM
Evaporation/Devolatilization postprocessing variable. The rate of char
burnout is reported in the DPM Burnout variable.
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Modeling Non-Premixed Combustion
14.4 The Laminar Flamelet Model
The laminar flamelet approach models a turbulent flame brush as an
ensemble of discrete, steady laminar flames, called flamelets. The in-
dividual flamelets are assumed to have the same structure as laminar
flames in simple configurations, and are obtained by experiments or cal-
culations. Using detailed chemical mechanisms, prePDF can calculate
laminar opposed-flow diffusion flamelets for non-premixed combustion.
The laminar flamelets are then embedded in a turbulent flame using
statistical PDF methods.
The advantage of the laminar flamelet approach is that realistic chemi-
cal kinetic effects can be incorporated into turbulent flames. As in the
equilibrium approach of Section 14.3, the chemistry can be preprocessed
and tabulated, offering tremendous computational savings. However, the
laminar flamelet model is limited to flames with relatively fast chemistry.
The flame is assumed to respond instantaneously to the aerodynamic
strain, and thus the model cannot capture deep non-equilibrium effects
such as ignition, extinction, and slow chemistry (like NO
x
).
Information about the flamelet model is presented in the following sec-
tions:
• Section 14.4.1: Introduction
• Section 14.4.2: Restrictions and Assumptions
• Section 14.4.3: The Flamelet Concept
• Section 14.4.4: Flamelet Generation
• Section 14.4.5: Flamelet Import
• Section 14.4.6: User Inputs for the Laminar Flamelet Model
For general information about the mixture fraction model, see Section 14.1.
14-116 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
14.4.1 Introduction
In a diffusion flame, at the molecular level, fuel and oxidizer diffuse
into the reaction zone—where they encounter high temperatures and
radical species—and ignite. More heat and radicals are generated in
the reaction zone, and some diffuse out. In near-equilibrium flames, the
reaction rate is much faster than the diffusion rate. However, as the flame
is stretched and strained by the turbulence, species and temperature
gradients increase, and radicals and heat more quickly diffuse out of the
flame. The species have less time to reach chemical equilibrium, and the
local non-equilibrium increases.
The laminar flamelet model is suited to predict moderate chemical non-
equilibrium in turbulent flames due to aerodynamic straining by the
turbulence. The chemistry, however, is assumed to respond rapidly to
this strain, so as the strain relaxes, the chemistry relaxes to equilibrium.
When the chemical time-scale is comparable to the fluid convection
time-scale, the species can be considered to be in global chemical non-
equilibrium. Such cases include NO
x
formation and low-temperature
CO oxidation. The laminar flamelet model is not suitable for such slow-
chemistry flames. Instead, you can model slow chemistry using the trace
species assumption (as in the NO
x
model), or using the EDC model (see
Section 13.1.1).
14.4.2 Restrictions and Assumptions
The following restrictions apply to all flamelet models in FLUENT:
• Only a single mixture fraction can be modeled; two-mixture-fraction
flamelet models are not allowed.
• The mixture fraction is assumed to follow the β-function PDF,
and the scalar dissipation is assumed to follow the double-delta-
function PDF.
• Empirically-based streams cannot be used with the flamelet model.
c Fluent Inc. November 28, 2001 14-117
Modeling Non-Premixed Combustion
14.4.3 The Flamelet Concept
Overview
The flamelet concept views the turbulent flame as an ensemble of thin,
laminar, locally one-dimensional flamelet structures embedded within
the turbulent flow field [27, 176, 177] (see Figure 14.4.1).
A common laminar flame used to represent a flamelet in a turbulent flow
is the counterflow diffusion flame. This geometry consists of opposed,
axisymmetric fuel and oxidizer jets. As the distance between the jets is
decreased and/or the velocity of the jets increased, the flame is strained
and increasingly departs from chemical equilibrium until it is eventually
extinguished. The species mass fraction and temperature fields can be
measured in laminar counterflow diffusion flame experiments, or, most
commonly, calculated. For the latter, a self-similar solution exists, and
the governing equations can be simplified to one dimension, where com-
plex chemistry calculations can be affordably performed.
In the laminar counterflow flame, the mixture fraction, f, (see Sec-
tion 14.1.2 for definition) decreases monotonically from unity at the fuel
jet to zero at the oxidizer jet. If the species mass fraction and tempera-
ture along the axis are mapped from physical space to mixture fraction
space, they can be uniquely described by two parameters: the mixture
fraction and the strain rate (or, equivalently, the scalar dissipation, χ,
defined in Equation 14.4-2). Hence, the chemistry is reduced and com-
pletely described by the two quantities, f and χ.
This reduction of the complex chemistry to two variables allows the
flamelet calculations to be preprocessed, and stored in look-up tables.
By preprocessing the chemistry, computational costs are reduced consid-
erably.
The balance equations, solution methods, and sample calculations of the
counterflow laminar diffusion flame can be found in several references.
Comprehensive reviews and analyses are presented in [27, 51].
14-118 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
turbulent flame
laminar flamelet structure
(see detail below)
x
fuel
oxidizer
fuel-oxidizer distance
flame
velocity (u )
velocity
gradient (a )
temperature (T )
oxidizer composition
velocity (u )
velocity
gradient (a )
temperature (T )
fuel composition
ox
ox
ox
fuel
fuel
fuel
Figure 14.4.1: Laminar Opposed-Flow Diffusion Flamelet
c Fluent Inc. November 28, 2001 14-119
Modeling Non-Premixed Combustion
Strain Rate and Scalar Dissipation
A characteristic strain rate for an opposed-flow diffusion flamelet can be
defined as a
s
= v/2d, where v is the speed of the fuel and oxidizer jets,
and d is the distance between the jet nozzles.
Instead of using the strain rate to quantify the departure from equilib-
rium, it is expedient to use the scalar dissipation, denoted by χ. The
scalar dissipation is defined as
χ = 2D|∇f|
2
(14.4-1)
where D is a representative diffusion coefficient.
Note that the scalar dissipation, χ, varies along the axis of the flamelet.
For the counterflow geometry, the flamelet strain rate a
s
can be related to
the scalar dissipation at the position where f is stoichiometric by [176]:
χ
st
=
a
s
exp

−2[erfc
−1
(2f
st
)]
2

π
(14.4-2)
where
χ
st
= scalar dissipation at f = f
st
a
s
= characteristic strain rate
f
st
= stoichiometric mixture fraction
erfc
−1
= inverse complementary error function
Physically, as the flame is strained, the width of the reaction zone di-
minishes, and the gradient of f at the stoichiometric position f = f
st
increases. The instantaneous stoichiometric scalar dissipation, χ
st
, is
used as the essential non-equilibrium parameter. It has the dimensions
s
−1
and may be interpreted as the inverse of a characteristic diffusion
time. In the limit χ
st
→0 the chemistry tends to equilibrium, and as χ
st
increases due to aerodynamic straining, the non-equilibrium increases.
Local quenching of the flamelet occurs when χ
st
exceeds a critical value.
14-120 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
Embedding Laminar Flamelets in Turbulent Flames
A turbulent flame brush is modeled as an ensemble of discrete laminar
flamelets. Since, for adiabatic systems, the species mass fraction and
temperature in the laminar flamelets are completely parameterized by f
and χ
st
, mean species mass fraction and temperature in the turbulent
flame can be determined from the PDF of f and χ
st
as
φ =

φ(f, χ
st
)p(f, χ
st
) df dχ
st
(14.4-3)
where φ is a representative scalar, such as a species mass fraction, tem-
perature, or density.
In prePDF, f and χ
st
are assumed to be statistically independent, so the
joint PDF p(f, χ
st
) can be simplified as p
f
(f)p
χ

st
). A β PDF shape
is assumed for p
f
, and transport equations for f and f

2
are solved in
FLUENT to specify p
f
. A double-delta PDF is assumed for p
χ
, which,
like the β PDF, is specified by its first two moments. The first moment,
namely the mean scalar dissipation, χ
st
, is modeled in FLUENT as
χ
st
=
C
χ
f

2
k
(14.4-4)
where C
χ
is a constant with a default value of 2. The scalar dissipation
variance is assumed constant and specified by you in prePDF. According
to [27], it has become common practice to ignore the scalar dissipation
fluctuations. Note, however, that a non-zero scalar dissipation variance
will result in a smoother variation of the physical properties along the
scalar dissipation coordinate.
To avoid the PDF convolutions at FLUENT run-time, the integrations in
Equation 14.4-3 are preprocessed in prePDF and stored in look-up tables.
For adiabatic flows, single-flamelet tables have two dimensions: f and
f

2
. The multiple-flamelet tables have the additional dimension χ
st
.
For non-adiabatic laminar flamelets, the additional parameter of en-
thalpy is required. However, the computational cost of modeling flamelets
over a range of enthalpies is prohibitive, so some approximations are
c Fluent Inc. November 28, 2001 14-121
Modeling Non-Premixed Combustion
made. Heat gain/loss to the system is assumed to have a negligible ef-
fect on the species mass fractions, and the flamelet mass fractions at
predefined enthalpy levels are used [20, 164]. The temperature is then
calculated from Equation 14.1-14 for a range of mean enthalpy gain/loss,
H

. Accordingly, mean temperature and density PDF tables have an ex-
tra dimension of mean enthalpy.
In prePDF, you can either generate your own flamelets, or import them
as flamelet files calculated with other stand-alone packages. Such stand-
alone codes include OPPDIF [147], RIF [8, 9, 181] and RUN-1DL [179].
prePDF can import flamelet files in OPPDIF format or standard flamelet
file format.
Instructions for generating and importing flamelets are provided in Sec-
tion 14.4.4 and Section 14.4.5.
14.4.4 Flamelet Generation
The laminar counterflow diffusion flame equations can be transformed
from physical space (with x as the independent variable) to mixture
fraction space (with f as the independent variable) [182]. In prePDF, a
simplified set of the mixture fraction space equations are solved [181].
Here, N equations are solved for the species mass fractions, Y
i
,
ρ
∂Y
i
∂t
=
1
2
ρχ
1
Le
i

2
Y
i
∂f
2
+S
i

1
2
∂Y
i
∂f
¸
ρχ
1
Le
2
i
∂Le
i
∂f
¸

1
2
∂Y
i
∂f
¸
1
2

1 −
1
Le
i

∂ρχ
∂f
+ρχ
c
p
k
∂(k/c
p
)
∂f

(14.4-5)
and one equation for temperature:
ρ
∂T
∂t
=
1
2
ρχ

2
T
∂f
2

1
c
p
¸
i
H

i
S
i
14-122 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
+
1
2c
p
ρχ
¸
∂c
p
∂f
+
¸
i
1
Le
i
c
p,i
∂Y
i
∂f
¸
∂T
∂f

1
c
p
¸
4σp
¸
i
X
i
a
i
(T
4
−T
4
b
)
¸
(14.4-6)
The notation in Equations 14.4-5 and 14.4-6 is as follows: Y
i
, T, ρ, and
f are the ith species mass fraction, temperature, density, and mixture
fraction, respectively. Le
i
is the ith species Lewis number, as defined
in Equation 13.1-4. k, c
p,i
, and c
p
are the thermal conductivity, ith
species specific heat, and mixture-averaged specific heat, respectively.
S
i
is the ith species reaction rate, and H

i
is the specific enthalpy of the
ith species.
The scalar dissipation, χ, must be modeled across the flamelet. An
extension of Equation 14.4-2 to variable density is used [114]:
χ(f) =
a
s

3(

ρ

/ρ + 1)
2
2

ρ

/ρ + 1
exp

−2[erfc
−1
(2f)]
2

(14.4-7)
The last term in Equation 14.4-6 is an optically thin model for radiative
energy loss from the flamelet. Here, σ is the Stefan-Boltzmann constant,
p is the pressure, X
i
is the ith species mole fraction, a
i
are polynomial
coefficients for the Planck mean absorption coefficients (taken from [83]),
and T
b
is the far-field (background) temperature. Including the radiation
term offers the capability of slightly increased accuracy, but may cause
flamelets to be extinguished at low strain rates. Hence, the radiation
term should be enabled with caution.
The default setting in FLUENT is Le
i
= 1, although prePDF offers the !
capability to include differential diffusion effects. When activated, the
Lewis numbers are automatically calculated from Equation 13.1-4. How-
ever, the mixture fraction space equations contain considerable simpli-
fication, and most often, better results are obtained with the default
Le
i
= 1 setting. This default is recommended, especially for highly dif-
fusive species such as H
2
. The differential diffusion option should be
used only to “tweak” a Le
i
= 1 solution.
c Fluent Inc. November 28, 2001 14-123
Modeling Non-Premixed Combustion
You can adjust the number of grid points used to discretize the mixture
fraction space. Since the species mass fractions and temperature are
solved coupled and implicit in f space, the memory and time require-
ments can increase drastically with the number of f grid points, and
moderate values are recommended.
prePDF also provides parameters to control the stability of the solution of
Equations 14.4-5 and 14.4-6. You can adjust two multiplication factors
for the solution’s time steps if the solution diverges.
Non-Adiabatic Laminar Flamelets
For non-adiabatic flamelets, prePDF follows the approach of [20, 164] and
assumes that flamelet species profiles are unaffected by heat loss/gain
from the flamelet. This implementation treats the heat losses accurately
and consistently. Furthermore, no special non-adiabatic flamelet profiles
need to be generated, avoiding a very cumbersome preprocessing step.
In addition, the compatibility of prePDF and FLUENT with external
flamelet generation packages (e.g., OPPDIF, RIF, RUN-1DL) is retained.
The disadvantage to this model is that the effect of the heat losses on
the species mass fraction is not taken into account. Also, the effect of
the heat loss on the extinction limits is not taken into account.
In the equilibrium non-premixed model, the temperature limits are con-
stant values T
min
and T
max
. For the non-adiabatic flamelet model, these
temperature limits are surfaces or functions of mixture fraction and
scalar dissipation to more closely bound the enthalpy domain.
The bottom temperature surface, T
min
(f, χ), is calculated as the mini-
mum of the temperature from the flamelet calculation at point (f,χ) and
T
ad
(f)−∆T

, but cannot be lower than the globally lowest temperature
in the flamelet calculation, T
MIN
:
T
min
(f, χ) = max(T
MIN
, min[(T
ad
(f) −∆T

), T

(f, χ)]) (14.4-8)
The top temperature curve, T
max
(f, χ), is calculated as the maximum
of the maximum environment temperature defined by you, T
MAX
, the
temperature from the flamelet calculation at point f, and T
ad
(f)+∆T
+
:
14-124 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
T
max
(f, χ) = max(T
MAX
, T
ad
(f) + ∆T
+
, T

(f, χ)) (14.4-9)
where
f = mixture fraction
χ = scalar dissipation
T
MIN
= globally lowest temperature
T
MAX
= maximum boundary (e.g., hot wall or inlet)
temperature in domain
∆T

= maximum temperature drop expected
because of heat losses
∆T
+
= maximum temperature rise over the
adiabatic temperature curve
T

= temperature in flamelet profile
T
ad
(f) = adiabatic (equilibrium) flame temperature
After flamelet generation, the flamelet profiles are convoluted with the
assumed-shape PDFs as in Equation 14.4-3, and then tabulated for look-
up in FLUENT. You can set the resolution of the look-up table. The
assumption is made that both the enthalpy loss/gain and the scalar dis-
sipation do not fluctuate. The PDF tables have the following dimensions:
T
mean
(f
mean
, f
var
, H

, χ)
Y
i,mean
(f
mean
, f
var
, H

) for χ = 0 (i.e., equilibrium solution)
Y
i,mean
(f
mean
, f
var
, χ) for χ = 0
ρ
mean
(f
mean
, f
var
, H

, χ)
During the FLUENT solution, the equations for the mean mixture frac-
tion, mixture fraction variance, and mean enthalpy are solved. The
scalar dissipation field is calculated from the turbulence field and the
mixture fraction variance. The mean values of cell temperature, density,
and species mass fraction are obtained from the PDF look-up table
c Fluent Inc. November 28, 2001 14-125
Modeling Non-Premixed Combustion
14.4.5 Flamelet Import
prePDF can import one or more flamelet files, convolute these flamelets
with the assumed-shape PDFs (see Equation 14.4-3), and construct look-
up tables for use in FLUENT. The flamelet files can be generated in
prePDF, or with separate, stand-alone computer codes.
Two types of flamelet files can be imported into prePDF: binary files
generated by the OPPDIF code [147], and standard format files described
in Section 14.4.6 and in Peters and Rogg [179].
When flamelets are generated in physical space (such as with OPPDIF),
the species and temperature vary in one spatial dimension. The species
and temperature must then be mapped from physical space to mixture
fraction space. If the diffusion coefficients of all species are equal, a
unique definition of the mixture fraction exists. However, with differen-
tial diffusion, the mixture fraction can be defined in a number of ways.
prePDF provides four methods of computing the mixture fraction profile
along the laminar flamelet:
• Average of C and H: Following Drake and Blint [54], the mixture
fraction is calculated as the mean value of f
C
and f
H
, where f
C
and f
H
are the mixture fraction values based on the carbon and
hydrogen elements.
• Hydrocarbon formula: Following Bilger et al. [19], the mixture
fraction is calculated as
f =
b −b
ox
b
fuel
−b
ox
(14.4-10)
where
b = 2
Y
C
M
w,C
+ 0.5
Y
H
M
w,H

Y
O
M
w,O
(14.4-11)
Y
C
, Y
H
, and Y
O
are the mass fractions of carbon, hydrogen, and
oxygen atoms, and M
w,C
, M
w,H
, and M
w,O
are the molecular
14-126 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
weights. b
ox
and b
fuel
are the values of b at the oxidizer and fuel
inlets.
• Nitrogen method: The mixture fraction is computed in terms of
the mass fraction of the nitrogen species:
f =
Y
N
−Y
N,ox
Y
N,fuel
−Y
N,ox
(14.4-12)
where Y
N
is the elemental mass fraction of nitrogen along the
flamelet, Y
N,ox
is the mass fraction of nitrogen at the oxidizer inlet,
and Y
N,fuel
is the mass fraction of nitrogen at the fuel inlet.
• Read from a file (standard format files only): This option is for
flamelets solved in mixture fraction space. If you choose this method,
prePDF will search for the mixture fraction keyword Z, as specified
in [179], and retrieve the data. If prePDF does not find mixture
fraction data in the flamelet file, it will instead use the hydrocarbon
formula method described above.
The flamelet profiles in the multiple-flamelet data set should vary only in
the strain rate imposed; the species and the boundary conditions should
be the same. The formats for multiple flamelets are as follows:
• OPPDIF format: The multiple-flamelet OPPDIF files should be
produced using the CNTN keyword in the OPPDIF script. Alter-
natively, you can use prePDF to merge a number of single-flamelet
OPPDIF files into a multiple-flamelet file.
• Standard format: If you have a set of standard format flamelet
files, you should manually merge the files into a multiple-flamelet
file. (You can use a text editor or the UNIX cat command to
merge the files.) When you import the merged file into prePDF,
prePDF will search for and count the occurrences of the HEADER
keyword to determine the number of flamelets in the file.
For either type of file, prePDF will determine the number of flamelet pro-
files and sort them in ascending strain-rate order. For flamelets generated
c Fluent Inc. November 28, 2001 14-127
Modeling Non-Premixed Combustion
in physical space, you can select one of the four methods available for the
calculation of mixture fraction. The scalar dissipation will be calculated
from the strain rate using Equation 14.4-2.
14.4.6 User Inputs for the Laminar Flamelet Model
Instructions for using prePDF to create PDF tables from generated and
imported flamelets are provided here, along with information about re-
lated files and formats.
Creating a PDF Table from Generated Laminar Flamelets
The procedures for the flamelet calculation approach described in Sec-
tion 14.4.4 are presented in this section. See Section 14.3.1 for instruc-
tions about starting prePDF.
Step 1: Activate Laminar Flamelet Generation
To specify the generation of a laminar flamelet library, you will use the
Define Case panel (Figure 14.4.2).
Setup −→Case...
In the Define Case panel, select the Laminar Flamelets option under Chem-
istry models. Then choose Adiabatic or Non-Adiabatic under Heat transfer
options. Finally, select Generate under Flamelet options.
Step 2: Define the Flamelet
Once you have enabled the flamelet generation option, you can use the
Flamelet Generation panel (Figure 14.4.3) to define the flamelet.
Setup −→Flamelet Generation...
Step 2a: Import the Chemical System Data
The first step in defining the flamelet is to read the species and reaction
definitions for the chemical system. The species thermodynamic, trans-
port and reaction data must be in CHEMKIN format [112]. Information
about the format of these files is detailed later in this section.
14-128 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
Figure 14.4.2: The Define Case Panel
c Fluent Inc. November 28, 2001 14-129
Modeling Non-Premixed Combustion
Figure 14.4.3: The Flamelet Generation Panel
14-130 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
To read the chemistry file into prePDF, click on the Chemistry Files...
button in the Flamelet Generation panel. When you click this button, a
Select File dialog box will open, in which you can specify the chemistry file
to be read. Up to 100 species can be included in the flamelet calculation.
If the number of species used in the flamelet calculation is greater than
n, where n is the maximum number of species specified in the Memory
Allocation panel (see Section 14.3.1), prePDF will automatically select
the n species with the largest concentrations for inclusion in the PDF
file.
After the chemistry file has been read, the species it contains will appear
in the Defined Species list in the Flamelet Generation panel (as shown in
Figure 14.4.3).
Step 2b: Define the Fuel and Oxidizer Compositions
To define the fuel and oxidizer compositions, you will specify the follow-
ing parameters under Composition in the Flamelet Generation panel:
1. Select Fuel under Stream.
2. Select a species in the Defined Species list. Select either Mole Frac-
tions or Mass Fractions under Species Composition In... and enter
the desired value in the Species Fraction field.
3. When you are satisfied with your entry, select the next species and
repeat the process until you have set all mole or mass fractions for
the fuel stream.
4. Input the mole or mass fractions for the oxidizer stream by selecting
Oxidiser under Stream and repeating steps 1–3.
You can check the current setting for a species in a particular stream
by selecting the stream and choosing the species name in the Defined
Species list.
c Fluent Inc. November 28, 2001 14-131
Modeling Non-Premixed Combustion
Step 2c: Set the Flamelet Parameters
In the Flamelet Generation panel, enter values for the following parame-
ters under Laminar Flamelet Options.
Under Mixture Fraction, set the following parameter:
# Grid Points specifies the number of mixture fraction grid points dis-
tributed between the oxidizer (f = 0) and the fuel (f = 1).
Increased resolution will provide greater accuracy, but since the
flamelet species and temperature are solved coupled and implicit
in f space, the solution time and memory requirements increase
linearly with the number of f grid points. The default value of 32
is enough to resolve the temperature distribution in most cases.
Under Scalar Dissipation, set the following parameters:
Start (χ
st
in Equation 14.4-2) is the scalar dissipation for the first flamelet
in the library. When only one flamelet is generated, this will be
its selected scalar dissipation. Note that prePDF will generate an
equilibrium flamelet corresponding to χ
st
= 0, so the Start scalar
dissipation should be set at a value near 0; the default value of 1
s
−1
is usually sufficient.
End is the scalar dissipation of the last flamelet if more than one lam-
inar flamelet is being generated (i.e., # Grid Points for the Scalar
Dissipation is greater than 1). See below for details.
# Grid Points specifies the number of laminar flamelets to be calculated.
Grid Center Point is a non-dimensional parameter between 0.1 and 0.9
that clusters the flamelets closer to the Start or End scalar dissi-
pation values. A value of 0.5 will generate a flamelet library with
equi-spaced scalar dissipation. In general, when using a large End
scalar dissipation, you may want to cluster near the Start scalar
dissipation and use a value between 0.1 and 0.5.
The maximum scalar dissipation in the flamelet file (End χ
st
) should be
the scalar dissipation at the extinction limit; i.e., the maximum scalar
14-132 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
dissipation at which reaction can be sustained. The value of the scalar
dissipation at the extinction limit depends on the fuel and oxidizer com-
position, operating pressure, and chemistry model, and thus determining
the value may be sensitive to numerical parameters such as mixture frac-
tion grid resolution in the flamelet computations.
The scalar dissipation at the extinction limit can be estimated by per-
forming a series of flamelet computations at increasing scalar dissipation
values and examining the resulting flamelet profiles
Do not include an extinguished (i.e., non-combusting) flamelet in the !
multiple flamelet file. The last flamelet in the file should be the flamelet
at the extinction limit, and not an extinguished flamelet.
Note that the maximum scalar dissipation value in the reacting flow
field may be higher or lower than the scalar dissipation at the extinction
limit. If the maximum scalar dissipation in the reacting flow field is
significantly lower than the extinction limit value, then the maximum
scalar dissipation in the flamelet file may be reduced to a value slightly
higher than the maximum flow-field scalar dissipation.
You may estimate the reacting flow-field scalar dissipation by following
this approach:
1. Solve the combustion problem in FLUENT using the equilibrium
model. Later, you can use this solution as the starting point for
your laminar flamelet model by simply reading in the new laminar
flamelet PDF file.
2. Create a custom field function called mean-scalar-dissipation
as defined by the RHS of Equation 14.4-4, and determine the max-
imum value of the function.
You can also choose whether or not to use the Differential Diffusion and
Include radiation options. See Section 14.4.4 for details.
After the flamelet parameters have been defined, click Apply in the
Flamelet Generation panel to register the changes. prePDF automatically
calculates an approximate value of the stoichiometric mixture fraction,
c Fluent Inc. November 28, 2001 14-133
Modeling Non-Premixed Combustion
Stoichiometric f. Note that Stoichiometric f is calculated at the mixture
fraction location with the maximum equilibrium temperature, and is
thus an approximation of the actual stoichiometric mixture fraction.
After calculating the laminar flamelet (see Step 5, below), prePDF will
automatically write out the flamelet to a standard flamelet file, then im-
port the flamelet and generate a PDF table. If the solution diverges,
you can adjust the values of Initial CFL and Multiply factor under Solu-
tion Controls to control the solution algorithm. The first time step is
calculated as the explicit diffusion stability-limited time step multiplied
by the Initial CFL value. If the solution diverges before the first time step
is complete, the Initial CFL value should be lowered. Subsequent time
steps are continually multiplied by the Multiply Factor. If the solution
diverges after the first time step, this factor should be reduced.
Step 2d: Define the Operating Conditions for the Flamelet
You can specify the flamelet operating pressure and the temperatures of
the inlet streams using the Operating Conditions panel.
Setup −→Operating Conditions...
If you are creating a non-adiabatic flamelet, you will need to input the
Nonadiabatic Flamelet Temperature Limits, as described below:
Min. Temperature is the globally lowest temperature expected, T
MIN
in
Equation 14.4-8.
Max. Temperature is the maximum boundary (hot wall or inlet stream)
temperature in the domain, T
MAX
in Equation 14.4-9.
Temperature Drop is the maximum expected temperature drop due to
heat loss from the domain (∆T

in Equation 14.4-8).
Temperature Increase is the maximum expected temperature increase due
to heat gain into the domain (∆T
+
in Equation 14.4-9).
The default value of 1500 K for Temperature Drop can be used for most
cases involving hydrocarbon combustion. This value can be decreased
14-134 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
if the boundary conditions suggest moderate heat losses. In problems
involving extreme temperature conditions, it might be necessary to in-
crease both the Temperature Drop and Temperature Increase values. You
can check whether the FLUENT solution is within the PDF table tem-
perature bounds using the non-premixed-combustion-parameters text
command and setting the Enable checking of PDF table temperature
limits? option to yes.
define −→ models −→ species −→non-premixed-combustion-parameters
See Section 14.3.1 for more information about setting operating condi-
tions.
Step 3: Set the PDF Table Parameters
Once you have defined the flamelet, you will next define the PDF table
parameters using the Solution Parameters panel.
Setup −→Solution Parameters...
Under Fuel Mixture Fraction, set the number of Fuel Mixture Fraction
Points and Fuel Mixture Fraction Variance Points. The default Auto-
matic Distribution clustering in the mixture fraction coordinate is rec-
ommended. See Section 14.3.1 for details about these parameters.
For adiabatic multiple-flamelet problems, you will next set the scalar
dissipation parameters in the Flamelet Parameters panel (Figure 14.4.4).
Setup −→Flamelet Parameters...
Under Scalar Dissipation, set the number of Scalar Dissipation Points to
approximately the same number of mixture fraction points in your PDF
table (Fuel Mixture Fraction Points in the Solution Parameters panel). You
can cluster the mean scalar dissipation distribution in the PDF table by
modifying the Distribution Center Point. Finally, if you wish to use the
double delta assumed shape PDF for the scalar dissipation, set the Scalar
Dissipation Variance to a value greater than zero. Please note that the
assumed PDF option for scalar dissipation is available only for adiabatic
multiple-flamelet cases.
c Fluent Inc. November 28, 2001 14-135
Modeling Non-Premixed Combustion
Figure 14.4.4: The Flamelet Model Parameters Panel
If you set the Scalar Dissipation Variance to 0, you will be effectively !
ignoring turbulent fluctuations in the scalar dissipation, i.e., the mean
and instantaneous scalar dissipation will be equal.
Step 4: Save an Input File
Next you can save an input file containing the flamelet definition and
other specifications, using the File/Write/Input... menu item.
File −→ Write −→Input...
This can be important if you want to revisit your laminar flamelet setup
because this setup is not stored in the PDF file.
Step 5: Calculate the Flamelet
To calculate the flamelet data, you will use the Calculate/Flamelet menu
item.
14-136 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
Calculate −→Flamelet
prePDF will immediately prompt you for the name of the flamelet file.
The flamelet profiles will be written to this file automatically when the
calculation is complete. The flamelet file will be in the standard file
format, and can be imported or merged with other flamelet files, as
described in later in this section.
After you specify the file name, prePDF will begin the flamelet calcula-
tion, reporting its progress in the text window. Just before the flamelet
calculation, prePDF will write a monitor file called FLAMELET.MON in
your working directory. This file contains the thermodynamic and chem-
istry information, and can be useful for monitoring and troubleshooting
flamelet generation calculations. After the flamelet calculation is com-
plete, prePDF will write the flamelet to disk, and then construct the PDF
file.
If the flamelet calculation does not converge, decrease the Initial CFL (to-
wards zero) and the Multiply factor (towards 1) in the Flamelet Generation
panel, and then recalculate the flamelet data.
Step 6: Save the PDF File
When prePDF has completed the PDF calculation, you can save the PDF
file as usual, with the File/Write/PDF... menu item. See Section 14.3.1.
File −→ Write −→PDF...
You can read the PDF file back into prePDF at a later time for post- !
processing. You cannot, however, modify the solution parameters and
recalculate the PDF table unless you also import the original flamelet
file.
Since the PDF table for multiple flamelets is three-dimensional, there are
viewing options for both the instantaneous physical properties and the
PDF integrated physical properties. These options are described below.
When you are satisfied with the PDF file and you have saved it, you can
continue the non-premixed combustion modeling procedure in FLUENT.
The procedures for setting up and solving a flamelet-based model in
c Fluent Inc. November 28, 2001 14-137
Modeling Non-Premixed Combustion
FLUENT are the same as for other non-premixed combustion models.
See Section 14.3.3 for details.
Step 7a: Postprocessing of Adiabatic Multiple-Flamelet Files
Reviewing Instantaneous Values
When you are plotting instantaneous values using the Property Curves
panel (Figure 14.4.5), you can plot the specified variable for a constant
value of Dimensionless Scalar Dissipation. (You can also plot the variable
for a constant value of mixture fraction.)
Display −→Property Curves...
Figure 14.4.5: The Property Curves Panel
Plotting the Scalar Dissipation Distribution
You can also plot the distribution of scalar dissipation, using the Dis-
play/Scalar Dissipation menu item.
Display −→Scalar Dissipation
A scalar dissipation distribution plot is shown in Figure 14.4.6.
14-138 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
S
c
a
l
a
r

D
i
s
s
i
p
a
t
i
o
n

(
1
/
s
)
1.00E+01
8.00E+00
6.00E+00
4.00E+00
2.00E+00
0.00E+00
6.00E+00 5.00E+00 4.00E+00 3.00E+00 2.00E+00 1.00E+00
prePDF V4.00
KEY
Fluent Inc.
Flamelet Number
SCALAR DISSIPATION DISTRIBUTION
Figure 14.4.6: Scalar Dissipation Distribution
Reviewing 3D Flamelet-PDF Tables
For multiple-flamelet models, you can view slices of the 3D flamelet-PDF
table using the Flamelet-PDF-Table panel (Figure 14.4.7).
Display −→Flamelet PDF Table...
The look-up tables generated for multiple-flamelet systems contain the
mean temperature, density, and species mass fractions as a function
of three quantities: mean mixture fraction, mixture fraction variance,
and mean dimensionless scalar dissipation. Consequently, when you ask
prePDF to display the look-up tables, you will be displaying them slice-
by-slice.
In the Flamelet-PDF-Table panel, you can select the variable to be plotted
in the Plot Variable drop-down list. Next, you must define how the three-
dimensional array of data points available in the look-up table is to be
sliced; i.e., which discrete independent variable (either f or χ
st,d
) is to
be held constant and whether the constant value is to be selected as a
numerical Value or by discretization index (Slice number).
c Fluent Inc. November 28, 2001 14-139
Modeling Non-Premixed Combustion
Figure 14.4.7: The Flamelet-PDF-Table Panel
If you specify Slice as the Plot type, you will select which discretized
variable is to be constant (Scalar Dissipation or F-Mean) and then specify
the Slice # (discretization index). For example, the panel shown in
Figure 14.4.7 requests a look-up table generated at the tenth discrete
value of scalar dissipation. To generate the plot (see Figure 14.4.8), click
Display.
Alternately, you may want to define a slice of the 3D look-up table based
on a specific value of one of the independent quantities. When this is the
case, select Value as the Plot type. You can then select a slice of the 3D
table that corresponds to a constant Scalar Dissipation Value or F-Mean
Value, and supply the physical value of the selected quantity in the Value
field.
Next, you can set the Refinement Factor, which determines the resolution
of the plotted curve. A refinement factor of 1.0 (the default) implies that
14-140 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
2.50E-01
2.00E-01
1.50E-01
1.00E-01
5.00E-02
0.00E+00
SCALED-F-VARIANCE
1.00E+00 8.00E-01 6.00E-01 4.00E-01 2.00E-01 0.00E+00
T
E
M
P
E
R
A
T
U
R
E

K
prePDF V4.00
1.8E+03
1.5E+03
1.2E+03
8.8E+02
5.9E+02
3.0E+02
Fluent Inc. MEAN FLAME TEMPERATURE FROM FLAMELET-PDF-TABLE
F-MEAN
SCALAR DISSIPATION SLICE NUMBER 10
Figure 14.4.8: Display of a Single Slice of a 3D Flamelet-PDF Table
the plot will use the same number of discrete points that you requested
in the Solution Parameters panel. Increasing this factor will cause prePDF
to compute and display additional data points, yielding a smoother plot
but requiring some time to compute.
Finally, click the Lookup button to access the data to be plotted and
then click Display to display the plot.
Step 7b: Postprocessing of Non-Adiabatic Multiple Flamelet Files
Reviewing Non-Adiabatic Flamelet PDF Tables
For non-adiabatic flamelets, you can view slices of the four-dimensional
non-adiabatic flamelet tables using the Nonadiabatic-Table panel (Fig-
ure 14.4.9).
Display −→Nonadiabatic Table...
The Nonadiabatic-Table panel is also used for viewing the non-adiabatic
PDF tables for equilibrium chemistry models. See Section 14.3.1 for
c Fluent Inc. November 28, 2001 14-141
Modeling Non-Premixed Combustion
Figure 14.4.9: The Nonadiabatic-Table Panel for Flamelets
more information about using this panel.
In the case of non-adiabatic flamelets, there is the additional parameter
of scalar dissipation. In addition to varying the mean enthalpy and mean
mixture fraction, you can vary the display of the PDF table by changing
the value of Slice # under Scalar dissipation, which gives the table a
fourth “dimension”.
For the non-adiabatic multiple-flamelet PDF tables, you can plot the
scalar dissipation distribution using the Display/Scalar Dissipation menu
item in the same way as for the adiabatic multiple-flamelet PDF tables.
Display −→Scalar Dissipation
Creating a PDF Table from Imported Laminar Flamelets
The procedure for importing flamelets is very similar to the flamelet gen-
eration procedure described above, except that the flamelet generation
step is skipped.
14-142 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
Step 1: Activate Flamelet Import
In the Define Case panel (Figure 14.4.2), select the Laminar Flamelets
option under Chemistry models. Then choose Adiabatic or Non-Adiabatic
under Heat transfer options. Finally, select Import under Flamelet Options.
Setup −→Case...
Once you have enabled flamelet import, you will next define the flamelet
model parameters and solution parameters.
The parameters for the flamelet model and the solution process must !
be defined before you import the flamelet file, because prePDF performs
the mixture-fraction calculations and generates the PDF look-up table
automatically after it reads the data from the flamelet file.
Step 2: Set the PDF Table Parameters
Step 2a: Non-Adiabatic Table Parameters
If you are modeling a non-adiabatic combustor, you will need to set
the Nonadiabatic Flamelet Temperature Limits in the Operating Conditions
panel, as described in Step 2d on page 14-134.
Setup −→Operating Conditions...
Step 2b: Mixture Fraction Table Parameters
You will next set the resolution of the mixture fraction mean and variance
in the Solution Parameters panel, as described in Step 3 on page 14-135.
Setup −→Solution Parameters...
Step 2c: Scalar Dissipation and Flamelet Conversion Parameters
If you are importing flamelets generated in physical space, such as with
OPPDIF [147], prePDF will need to construct a mixture fraction profile
from the species field (see Section 14.4.5). You can access the param-
eters for this conversion in the Flamelet Model Parameters panel (Fig-
ure 14.4.10).
c Fluent Inc. November 28, 2001 14-143
Modeling Non-Premixed Combustion
Setup −→Flamelet Parameters...
Figure 14.4.10: The Flamelet Model Parameters Panel
The parameters for the flamelet import are as follows:
Pressure Conversion Factor specifies a factor for converting pressure data
to SI units. If you are reading OPPDIF data, this parameter should
be set to 1, since OPPDIF files report the pressure in Pa. If you
are importing standard flamelet files, which are formatted files, you
should check for the units of pressure reported in the file and input
the appropriate conversion factor for the pressure to be in Pa.
Mixture Fraction Calculation specifies which of the methods described in
Section 14.4.5 should be used to compute the mixture fraction.
Read From File is the default and recommended option. If the
flamelet file does not contain mixture fraction data, prePDF will
report this and use the Hydrocarbon Formula option instead.
14-144 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
Finally, set the scalar dissipation parameters as described in Step 3 on
page 14-135.
Step 3: Import the Flamelet File
After setting the parameters, you can import the flamelet file. For
OPPDIF flamelet files, use the File/Import/Oppdif Flamelets... menu
item:
File −→ Import −→Oppdif Flamelets...
For standard format flamelet files, use the File/Import/Standard Flame-
lets... menu item:
File −→ Import −→Standard Flamelets...
After you specify the name of a standard format file to be imported,
prePDF will ask you if the file was written for mixture fraction values in
ascending (starting from the oxidizer inlet), or descending (starting from
the fuel inlet) order. By default, it will assume descending order.
After reading the flamelet file, prePDF will report the species data and
then integrate with the β PDF to generate the PDF look-up table.
If the number of species in the flamelet file is larger than the species
limit in prePDF, the species with the lowest mass fractions are filtered
out. The temperature curves are then constructed and the enthalpy
domain is discretized. After this, the PDF integrations are performed.
Note that this process may take some time, as four-dimensional tables
are being generated.
c Fluent Inc. November 28, 2001 14-145
Modeling Non-Premixed Combustion
Step 4: Save and Postprocess the PDF File
When prePDF has completed the PDF calculation, you can save the PDF
file as usual, with the File/Write/PDF... menu item. See Section 14.3.1
for details.
File −→ Write −→PDF...
You can read the PDF file back into prePDF at a later time for post- !
processing. You cannot, however, modify the solution parameters and
recalculate the PDF table unless you also import the original flamelet
file.
Postprocessing for the PDF look-up table data is the same as for the
PDF table data resulting from flamelet generation (see Step 6 on page
14-137).
Merging Single Flamelet Files into a Multiple Flamelet Library
If you have a number of single-flamelet files, you can use prePDF to merge
them and write out a single file containing the multiple flamelets. You
can then read this file back into prePDF.
To perform the merging, you will use the MERGE-FLAMELETS text com-
mand.
FLAMELET-MODEL −→MERGE-FLAMELETS
First, you will specify a name for the merged file and the number of
single flamelet files. Then you will specify the name of each of the single
flamelet files. After all names are entered, prePDF will merge the flamelet
data and write out the merged file.
If your flamelet files have lowercase names, be sure to enclose the file !
names in quotation marks.
If you have a number of single-flamelet files in the standard format, you
will need to merge them outside of prePDF, using your text editor or the
UNIX cat command.
14-146 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
Files for Flamelet Modeling
In this section, information is provided about the standard flamelet files
used for the flamelet generation and import, and also the CHEMKIN [112]
chemistry files used in the flamelet generation. The flamelet files gen-
erated by OPPDIF software [147] or in OPPDIF format are binary, so
formatting information is not relevant for them.
The Thermodynamic and Transport Databases
prePDF uses a thermodynamic database and must be able to access the
database file, THERMO.DB. This file must be present in the directory where
you run prePDF, or it must be accessed through an environment variable,
THERMODB, which points to the location of this file.
When the flamelet generation approach is used, prePDF also uses a trans-
port database (for differential diffusion) and must be able to access the
database file, TRANSPORT.DB. This file must be present in the directory
where you run prePDF or it must be accessed through an environment
variable, TRANSPORTDB, which points to the location of this file.
In most installations, you will be running prePDF using procedures sup-
plied by Fluent Inc. and these procedures will set the environment vari-
ables for you.
Standard Flamelet Files
The data structure for the standard flamelet file format is based on
keywords that precede each data section. If any of the keywords in your
flamelet data file do not match the supported keywords, you will have to
manually edit the file and change the keywords to one of the supported
types. (The prePDF flamelet filter is case-insensitive, so you need not
worry about capitalization within the keywords.)
The following keywords are supported by the prePDF filter:
• Header section: HEADER
• Main body section: BODY
c Fluent Inc. November 28, 2001 14-147
Modeling Non-Premixed Combustion
• Number of species: NUMOFSPECIES
• Number of grid points: GRIDPOINTS
• Pressure: PRESSURE
• Strain rate: STRAINRATE
• Scalar dissipation: CHI
• Temperature: TEMPERATURE and TEMP
• Mass fraction: MASSFRACTION-
• Mixture fraction: Z
Sample File
A sample flamelet file in the standard format is provided below. Note
that not all species are listed in this file.
HEADER
STRAINRATE 100.
NUMOFSPECIES 12
GRIDPOINTS 39
PRESSURE 1.
BODY
Z
0.0000E+00 4.3000E-07 2.1780E-06 1.2651E-05 7.8456E-05
2.1876E-04 5.9030E-04 9.4701E-04 1.4700E-03 1.8061E-03
2.1967E-03 2.6424E-03 3.1435E-03 4.3038E-03 5.6637E-03
8.9401E-03 1.2800E-02 1.7114E-02 2.1698E-02 2.6304E-02
2.8522E-02 3.0647E-02 3.2680E-02 3.4655E-02 4.2784E-02
5.2655E-02 6.5420E-02 8.2531E-02 1.0637E-01 1.4122E-01
1.9518E-01 2.8473E-01 4.4175E-01 6.6643E-01 8.6222E-01
9.5897E-01 9.9025E-01 9.9819E-01 1.0000E+00
TEMPERATURE
3.0000E+02 3.0013E+02 3.0085E+02 3.0475E+02 3.2382E+02
3.5644E+02 4.3055E+02 4.9469E+02 5.8260E+02 6.3634E+02
6.9655E+02 7.6268E+02 8.3393E+02 9.8775E+02 1.1493E+03
1.4702E+03 1.7516E+03 1.9767E+03 2.1403E+03 2.2444E+03
2.2766E+03 2.2962E+03 2.3044E+03 2.3027E+03 2.2164E+03
14-148 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
2.0671E+03 1.8792E+03 1.6655E+03 1.4355E+03 1.1986E+03
9.6530E+02 7.5025E+02 5.7496E+02 4.4805E+02 3.6847E+02
3.2730E+02 3.0939E+02 3.0248E+02 3.0000E+02
MASSFRACTION-H2
3.2354E-07 7.4290E-07 1.6979E-06 3.8179E-06 8.3038E-06
1.2219E-05 1.7873E-05 2.1556E-05 2.5872E-05 2.8290E-05
3.0888E-05 3.3684E-05 3.6720E-05 4.3768E-05 5.4359E-05
1.0484E-04 2.6807E-04 6.1906E-04 1.2615E-03 2.3555E-03
3.1422E-03 4.1281E-03 5.3302E-03 6.7434E-03 1.4244E-02
2.4296E-02 3.7472E-02 5.5159E-02 7.9788E-02 1.1573E-01
1.7135E-01 2.6359E-01 4.2527E-01 6.5658E-01 8.5814E-01
9.5775E-01 9.8996E-01 9.9814E-01 1.0000E+00
MASSFRACTION-CH4
. . . . .
. . . . .
. . . . .
. . . . .
MASSFRACTION-O
6.8919E-10 2.8720E-09 1.1905E-08 4.8669E-08 2.0370E-07
5.5281E-07 1.7418E-06 3.6996E-06 8.3107E-06 1.3525E-05
2.2484E-05 3.8312E-05 6.6385E-05 1.8269E-04 4.4320E-04
1.4284E-03 2.7564E-03 3.9063E-03 4.3237E-03 3.7141E-03
3.0916E-03 2.3917E-03 1.7345E-03 1.2016E-03 2.4323E-04
5.2235E-05 1.1469E-05 2.3011E-06 3.7414E-07 4.2445E-08
2.7470E-09 8.7551E-11 2.9341E-12 7.0471E-13 0.0000E+00
7.2143E-14 0.0000E+00 0.0000E+00 0.0000E+00
Missing Species
prePDF will check whether all species in the flamelet data file exist in
the thermodynamic properties databases THERMO.DB and thermodb.scm.
If any of the species in the flamelet file do not exist, prePDF will issue
an error message and halt the calculation. If this occurs, you can either
add the missing species to the databases (as described in Section 14.5),
or remove the species from the flamelet file.
You should not remove a species from the flamelet data file unless its
species concentration is very small (10
−3
or less) throughout the flamelet
profile. If you remove a low-concentration species, you will not have the
species concentrations available for viewing in the FLUENT calculation,
but the accuracy of the FLUENT calculation will otherwise be unaffected.
c Fluent Inc. November 28, 2001 14-149
Modeling Non-Premixed Combustion
If you choose to remove any species, be sure to also update the number !
of species (keyword NUMOFSPECIES) in the flamelet data file, to reflect
the loss of any species you have removed from the file.
If a species with relatively large concentration is missing from the prePDF
thermodynamic databases, you will have to add it (as described in Sec-
tion 14.5). Removing a high-concentration species from the flamelet file
is not recommended.
Ordering of the Flamelet Data
The flamelet files are written in either ascending (starting from the ox-
idizer inlet, where f = 0), or descending (starting from the fuel inlet,
where f = 1) mixture fraction values. When you import the file, prePDF
will ask you to specify the order in which the file has been written.
Chemistry Files
Several chemistry files accompany prePDF, to be used as a basis to per-
form the single-flamelet calculations. The chemistry files are written in
the standard CHEMKIN format, and are provided on the distribution
CD in the following directory:
path/Fluent.Inc/prepdf4.

x/db/
where path is the directory where you have installed your Fluent Inc.
software and the variable x corresponds to your release version, e.g., 0
for prePDF 4.0.
Up to 100 species can be included in the flamelet calculation. If the
number of species used in the flamelet calculation is greater than n,
where n is the maximum number of species specified in the Memory
Allocation panel (see Section 14.3.1), prePDF will automatically select
the n species with the largest concentration for inclusion in the PDF
file.
14-150 c Fluent Inc. November 28, 2001
14.4 The Laminar Flamelet Model
Description of Chemistry Files
Short descriptions of and references for the available chemistry files are
presented below. The files are named by the main fuel or mechanism
name and the number of reactions, and end with the extension .che.
skeletal25.che: Skeletal mechanism for methane oxidation. 17 species
and 25 reversible reactions (35 reactions if the forward and back-
ward steps are counted separately). From Table B.1 on p. 262
in [174].
kee58.che: Kee mechanism for methane oxidation. 18 species and 58
reversible reactions. From Table B.2 on p. 263 in [174].
glarborg152.che: Glarborg mechanism for hydrocarbon oxidation up
to C
2
. 33 species and 152 reversible reactions. From Table B.4 on
p. 270 in [174].
methanol40.che: Mechanism for methanol combustion. The mecha-
nism consists of H
2
-O
2
chain reactions, HO
2
formation and con-
sumption, H
2
O
2
formation and consumption, recombination reac-
tions, CO-CO
2
mechanism, CHO consumption, CH
2
O consump-
tion, CH
2
OH consumption, and CH
3
OH consumption. 16 species
and 40 reactions. From Chapter 16 and Table 1.1 in [179].
reduced25.che: Skeletal mechanism for methane oxidation. 17 species
and 25 reversible reactions (35 reactions if the forward and back-
ward steps are counted separately). From the Table on p. 161
in [220].
drake67.che: Mechanism for the CO-H
2
-N
2
system. NO
x
chemistry is
also included. 22 species and 67 reversible reactions. From Table
1 on p. 154 in [53].
smooke46.che: Methane combustion. 17 species and 46 reversible re-
actions. From Table 7 on p. 1787 in [221].
heptane42.che: A chemical kinetic mechanism for the oxidation of hep-
tane. 20 species and 42 reversible reactions. From Table 1 on p. 296
in [29].
c Fluent Inc. November 28, 2001 14-151
Modeling Non-Premixed Combustion
hydrogen18.che: Mechanism for H
2
combustion. 9 species and 18 re-
actions. From Chapter 10 and Table 1.1 in [179].
hydrogen37.che: Mechanism for H
2
combustion. NO
x
chemistry is also
included. 13 species and 37 reactions. From Table 11.1 on p. 179
in [179].
14.5 Adding New Species to the prePDF Database
prePDF uses the CHEMKIN database [112], THERMO.DB, for species ther-
modynamic properties (see [112] for information on the parameters and
the format required for the THERMO.DB file). If you wish to add a new
species, you will need to add the thermodynamic data to the THERMO.DB
file, as well as to the corresponding FLUENT database file, named
thermodb.scm.
You can use prePDF to generate the required thermodb.scm file:
1. Calculate the PDF look-up table in prePDF with the new species
and the new THERMO.DB database file.
2. Generate a FLUENT property file with a default name prepdf.scm.
File −→ Write −→Thermodb...
3. You now have two choices:
• Rename prepdf.scm to thermodb.scm, and run FLUENT from
the local directory where thermodb.scm is.
• If you would like to store the new species permanently, edit
the file thermodb.scm in the
path/Fluent.Inc/fluent6.x/cortex/lib/
installation directory (where path is the directory in which
you have installed FLUENT and the variable x corresponds
to your release version, e.g., 0 for fluent6.0) and add in
the new species from prepdf.scm. Be careful to keep the
Scheme lists, enclosed within round parentheses, intact, and
also ensure that your editor does not insert carriage-returns
to break up the inserted Scheme lists. It is recommended that
14-152 c Fluent Inc. November 28, 2001
14.5 Adding New Species to the prePDF Database
you save a backup copy of thermodb.scm before making any
changes.
c Fluent Inc. November 28, 2001 14-153
Modeling Non-Premixed Combustion
14-154 c Fluent Inc. November 28, 2001

Modeling Non-Premixed Combustion

14.1

Description of the Equilibrium Mixture Fraction/ PDF Model

The non-premixed modeling approach involves the solution of transport equations for one or two conserved scalars (the mixture fractions). Equations for individual species are not solved. Instead, species concentrations are derived from the predicted mixture fraction fields. The thermochemistry calculations are preprocessed in prePDF and tabulated for look-up in FLUENT. Interaction of turbulence and chemistry is accounted for with a probability density function (PDF). Information about the non-premixed mixture fraction/PDF model is presented in the following subsections: • Section 14.1.1: Benefits and Limitations of the Non-Premixed Approach • Section 14.1.2: Details of the Non-Premixed Approach • Section 14.1.3: Restrictions and Special Cases for Non-Premixed Modeling See Section 14.2 for an overview of modeling and solution procedures, and Section 14.3 for instructions on using the model. 14.1.1 Benefits and Limitations of the Non-Premixed Approach

Advantages of the Non-Premixed Approach The non-premixed modeling approach has been specifically developed for the simulation of turbulent diffusion flames with fast chemistry. For such systems, the method offers many benefits over the finite rate formulation described in Chapter 13. The non-premixed model allows intermediate (radical) species prediction, dissociation effects, and rigorous turbulencechemistry coupling. The method is computationally efficient in that it does not require the solution of a large number of species transport equations. When the underlying assumptions are valid, the non-premixed approach is preferred over the finite rate formulation.

14-2

c Fluent Inc. November 28, 2001

14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

Limitations of the Non-Premixed Approach As detailed in Section 14.1.2, the non-premixed approach can be used only when your reacting flow system meets several requirements. First, the FLUENT implementation requires that the flow be turbulent. Second, the reacting system includes a fuel stream, an oxidant stream, and, optionally, a secondary stream (another fuel or oxidant, or a non-reacting stream). Finally, the chemical kinetics must be rapid so that the flow is near chemical equilibrium. These issues are detailed in Sections 14.1.2 and 14.1.3.

! Note that the non-premixed model can be used only with the segregated
solver; it is not available with the coupled solvers. 14.1.2 Details of the Non-Premixed Approach

Definition of the Mixture Fraction The basis of the non-premixed modeling approach is that under a certain set of simplifying assumptions, the instantaneous thermochemical state of the fluid is related to a conserved scalar quantity known as the mixture fraction f . The mixture fraction can be written in terms of the atomic mass fraction as [213] f= Zi − Zi,ox Zi,fuel − Zi,ox (14.1-1)

where Zi is the elemental mass fraction for some element, i. The subscript ox denotes the value at the oxidizer stream inlet and the subscript fuel denotes the value at the fuel stream inlet. If the diffusion coefficients for all species are equal, then Equation 14.1-1 is identical for all elements, and the mixture fraction definition is unique. The mixture fraction is thus the elemental mass fraction that originated from the fuel stream. Note that this mass fraction includes all elements from the fuel stream, including inert species such as N2 , and any oxidizing species mixed with the fuel, such as O2 . If a secondary stream (another fuel or oxidant, or a non-reacting stream) is included, the fuel and secondary mixture fractions are simply the mass

c Fluent Inc. November 28, 2001

14-3

and oxidizer) is always equal to 1: ffuel + fsec + fox = 1 (14.1: Relationship of ffuel .1. while the secondary mixture fraction lies on lines with the following equation: fsec = psec × (1 − ffuel ) (14. ffuel and fsec . November 28. The sum of all three mixture fractions in the system (fuel.2. and fox FLUENT discretizes the triangle OBC as shown in Figure 14. cannot vary independently. fsec . Consequently. as for the single mixture fraction case.1) in the mixture fraction space are valid.1. Essentially. secondary stream.Modeling Non-Premixed Combustion fractions of the fuel and secondary streams. 14-4 c Fluent Inc.1. fox 1 A 1 C fsec O 0 1 B ffuel Figure 14. their values are valid only if they are both within the triangle OBC shown in Figure 14. the primary mixture fraction.2.1-3) where psec is the normalized secondary mixture fraction and is the value at the intersection of a line with the secondary mixture fraction axis. the two mixture fractions. is allowed to vary between zero and one. 2001 .1.1-2) This indicates that only points on the plane ABC (shown in Figure 14. ffuel .

ffuel . psec . Transport Equations for the Mixture Fraction Under the assumption of equal diffusivities. The normalized mixture fraction definition for the second scalar variable is used everywhere except when defining the rich limit for a secondary fuel stream. and psec Note that unlike fsec . f . regardless of the ffuel value. psec is not a conserved scalar.1 Description of the Equilibrium Mixture Fraction/ PDF Model 1 C p sec f sec O 0 B f fuel 1 Figure 14. and thus f is a conserved quantity. 2001 14-5 . is its assumed statistical independence from the fuel mixture fraction. The reaction source terms in the species equations cancel. Note that unlike fsec . An important characteristic of the normalized secondary mixture fraction.14. While the assumption of equal diffusivities is problematic for laminar flows. the species equations can be reduced to a single equation for the mixture fraction.2: Relationship of ffuel . psec is bounded between zero and one. The mean (time-averaged) mixture fraction equation is c Fluent Inc.1. fsec . which is defined in terms of fsec . it is generally acceptable for turbulent flows where turbulent convection overwhelms molecular diffusion. November 28.

Cg . fsec is obtained from Equation 14.. In addition to solving for the mean mixture fraction. FLUENT solves a conservation equation for the mean mixture fraction variance. ffuel and ffuel are obtained from 2 Equations 14.1-5 with psec substituted for f .0. November 28. and Cd take the values 0.86. The constants σt . Suser is any user-defined source term. the variances in psec and fsec are relatively insensitive to 2 2 ffuel . and 2. 2 For a two-mixture-fraction problem.85. Solution for psec instead of 2 is justified by the fact that the amount of the secondary stream is fsec relatively small compared with the total mass flow rate.1-4) The source term Sm is due solely to transfer of mass into the gas phase from liquid fuel droplets or reacting particles (e. coal). A transport equation is not solved for the mixture fraction variance. f 2 [105]: ∂ ρf ∂t 2 + · ρvf 2 = · µt f σt 2 + Cg µ t 2 f − Cd ρ f 2 + Suser k (14. an equation for the mean mixture fraction is solved. The Non-Premixed Model for LES For large eddy simulations (LES). which is identical in form to Equation 14. 2001 .g.1-5 by substituting ffuel for f and ffuel for f 2 . respectively.1-3. and psec is obtained by solving 2 Equation 14.1-4 and 14. and therefore psec is essentially the same as fsec . 2.1-4 except that µt is the subgrid-scale viscosity. psec is 2 then calculated using Equation 14. it is modeled as 14-6 c Fluent Inc. Instead. To a first-order approximation. The mixture fraction variance is used in the closure model describing turbulence-chemistry interactions (see below).1-4 by substituting fsec for f .Modeling Non-Premixed Combustion ∂ (ρf ) + ∂t · (ρvf ) = · µt f + Sm + Suser σt (14. and Suser is any user-defined source term.1-5) where f = f − f .

1 Description of the Equilibrium Mixture Fraction/ PDF Model f where Cvar Lsgs = = 2 = Cvar L2 | f | sgs 2 (14.14.1-10) Equation 14. under more general mixture conditions. Denoting the equivalence ratio as φ. φ > 2). November 28.1-8) the reaction in Equation 14.1-7) where r is the air-to-fuel ratio on a mass basis. can then be written as φ F + r O → (φ + r) P (14.1-9) Looking at the left side of this equation. c Fluent Inc. Consider a simple combustion system involving a fuel stream (F).1-6) user-adjustable constant subgrid length scale Mixture Fraction vs. where φ= (air/fuel)actual (air/fuel)stoichiometric (14. allowing the computation of the mixture fraction at stoichiometric conditions (φ = 1) or at fuel-rich conditions (e. 2001 14-7 .. and a product stream (P) symbolically represented at stoichiometric conditions as F + r O → (1 + r) P (14.g. an oxidant stream (O). Equivalence Ratio The mixture fraction definition can be understood in relation to common measures of reacting systems. the mixture fraction for the system as a whole can then be deduced to be f= φ φ+r (14.1-10 is an important result.1-7.

psec ) (14. and temperature) are uniquely related to the mixture fraction(s).3). density.1. 14-8 c Fluent Inc. the instantaneous mixture fraction value at each point in the flow field can be used to compute the instantaneous values of individual species mole fractions. and temperature depend solely on the instantaneous mixture fraction. All thermochemical scalars (species mass fraction. H ∗ ) (14. density.j dT + h0 (Tref. density. Density. where H ∗ is the instantaneous enthalpy (identical to H as defined in Equation 11. Given a description of the reacting system chemistry.1-11) for a single fuel-oxidizer system.1-12.1-12) In Equations 14. the reacting system is adiabatic. and temperature.1-13) for a single mixture fraction system. f : φi = φi (f ) (14.j cp. and the secondary partial fraction. If a secondary stream is included.2-7): H∗ = j T mj H j = j mj Tref.j ) j (14. or temperature. and Temperature The power of the mixture fraction modeling approach is that the chemistry is reduced to one or two conserved mixture fractions. 2001 . If.1-11 and 14. ffuel . in addition. psec : φi = φi (ffuel . In the case of non-adiabatic systems. and certain other restrictions on the system (see Section 14.Modeling Non-Premixed Combustion Relationship of f to Species Mass Fraction. φi represents the instantaneous species mass fraction. the instantaneous values of mass fractions. density. this relationship generalizes to φi = φi (f. the instantaneous values will depend on the instantaneous fuel mixture fraction. November 28.1-14) If a secondary stream is included.

heat transfer through walls. equilibrium chemistry. November 28. This approach assumes that the chemistry is infinitely fast and irreversible. This often results in a serious overprediction of peak flame temperature. and temperature) and mixture fraction (Equations 14. psec . Models Describing the System Chemistry FLUENT provides three options for description of the system chemistry when you use the non-premixed modeling approach. or non-equilibrium chemistry (flamelet) model. The details of the functional relationship between φi (species mass fraction.1-15) depend on the description of the system chemistry.1-15) Examples of non-adiabatic flows include systems with radiation. and multiple inlets at different temperatures. the flame sheet model is limited to the prediction of single-step reactions and cannot predict intermediate species formation or dissociation effects. 2001 14-9 . the flame sheet approximation is easily computed and yields a rapid calculation.3.1-11 through 14. with fuel and oxidant species never coexisting in space and complete one-step conversion to final products. However.1 Description of the Equilibrium Mixture Fraction/ PDF Model φi = φi (ffuel . as shown in Figure 14. density. Additional detail about the mixture fraction approach in such non-adiabatic systems is provided on page 14-18. with no reaction rate or chemical equilibrium information required. This description allows species mass fractions to be determined directly from the given reaction stoichiometry. as described below. especially in those c Fluent Inc. This simple system description yields straight line relationships between the species mass fractions and the mixture fraction.14. H ∗ ) (14. These options are: • The Flame Sheet Approximation (Mixed-is-Burned): The simplest reaction scheme is the flame sheet or “mixed-is-burned” approximation.1. You can choose to describe this relationship using the flame sheet (mixed-isburned). Because no reaction rate or equilibrium calculations are required. heat transfer to/from discrete phase particles or droplets.

The latter are time-consuming to compute and may not be representative of the real combustion process. The species you include must exist in the chemical database accessed by prePDF.3. Figure 14.0.g. FLUENT then predicts the mole fraction of each species based on chemical equilibrium. The equilibrium model is powerful since it can predict the formation of intermediate species and it does not require a knowledge of detailed chemical kinetic rate data. In fuel-rich regions (e.1. 14-10 c Fluent Inc.Modeling Non-Premixed Combustion systems that involve very high temperature (e. Instead of defining a specific multi-step reaction mechanism (see Chapter 13).g. 2001 . November 28. you can simply define the rich limit as frich = 1. allows you to bypass complex equilibrium calculations in the rich flame region. This approach. systems using pre-heat or oxygen-enrichment). In such fuel-rich regions the composition at a given value of mixture fraction is computed from the composition of the limiting mixture (f =frich ) and that of the fuel inlet stream (f =1) based on a known stoichiometry.. An algorithm based on the minimization of Gibbs free energy [120] is used to compute species mole fractions from f . you simply define the important chemical species that will be present in the system. • Equilibrium Assumption: The equilibrium model assumes that the chemistry is rapid enough for chemical equilibrium to always exist at the molecular level. Guidelines on the choice of which species to include in the equilibrium calculation are provided in Section 14. FLUENT assumes that the combustion reaction is extinguished and that unburned fuel coexists with reacted material.5 ) when the instantaneous mixture fraction exceeds frich . The stoichiometry is either supplied by you or determined automatically from chemical equilibrium at the rich limit (f =frich ). When a full equilibrium approach is required. FLUENT allows you to restrict the full equilibrium calculation to those situations in which the instantaneous mixture fraction is below a specified rich limit. equivalence ratio greater than 1. frich .4 shows the resulting mole fractions for a reacting system that includes 10 species in the combustion of methane in air. known as the partial equilibrium approach..

as the NOx reaction rates are slow and should not be treated using an equilibrium assumption. The PDF closure model is described in this section.4 for details about the laminar flamelet model in FLUENT.14. See Section 14. flamelet. 2001 14-11 . PDF Modeling of Turbulence-Chemistry Interaction Equations 14. or mixed-is-burned chemistry model. and temperature as given by the equilibrium. density. is concerned with prediction of the time-averaged values of these fluctuating scalars. • Non-Equilibrium Chemistry (Flamelet Model): In combustion models where non-equilibrium effects are important. Flamelet models have been proposed as a more general solution to the problem of moderate non-equilibrium flame chemistry. FLUENT applies the assumed shape probability density function (PDF) approach as its closure model when the non-premixed modeling approach is used. Several approaches are available to overcome these modeling difficulties on a case-by-case basis. How these time-averaged values are related to the instantaneous values depends on the turbulence-chemistry interaction model. c Fluent Inc. Instead. November 28.1 Description of the Equilibrium Mixture Fraction/ PDF Model Note that the species included in the equilibrium calculation should probably not include NOx species. in FLUENT the partial-equilibrium/ rich-limit approximation (described above) can be used to model the fuel-rich side of the hydrocarbon flames. the assumption of local chemical equilibrium can lead to unrealistic results. predicting the intermediate species that govern NOx formation. however.1-15 describe the instantaneous relationships between mixture fraction and species mass fraction. The FLUENT prediction of the turbulent reacting flow. NOx concentration is predicted most accurately using the FLUENT NOx postprocessor where finite rate chemical kinetics are incorporated. Typical cases in which the equilibrium assumption breaks down are modeling the rich side of hydrocarbon flames. and modeling lift-off and blow-off phenomena in jet flames.1-11 through 14.

00E-01 M o l e F r a c t i o n 6. f 1 Figure 14.00E-01 6. Y and Enthalpy. h h Y F Y O Y P 0 f st Mixture Fraction.00E+00 2.00E-01 8.00E+00 Mixture Fraction F CHEMICAL EQUILIBRIUM INSTANTANEOUS SPECIES COMPOSITION prePDF V4. Figure 14.00E+00 CH4 O2 CO2 H2O N2 CO H2 8.00E-01 4.00E+00 0.Modeling Non-Premixed Combustion Mass Fraction.00E-01 1. November 28.00E-01 2.00E-01 4.00 Fluent Inc.3: Species Mass Fractions and Enthalpy Derived Using the Flame Sheet Approximation KEY 1.1.4: Species Mole Fractions Computed Based on Chemical Equilibrium 14-12 c Fluent Inc.00E-01 0.1. 2001 .

1 Description of the Equilibrium Mixture Fraction/ PDF Model Description of the Probability Density Function The probability density function. written as p(f ).1-16) where T is the time scale and τi is the amount of time that f spends in the ∆f band. can be thought of as the fraction of time that the fluid spends at the state f . 2001 14-13 . plotted on the right side of the figure.14. Figure 14. ƒ ƒ ∆ƒ τ p(ƒ) i τ i Figure 14. Written mathematically.1. p(f ) ∆f = lim 1 T τi i T →∞ (14.5 illustrates this concept.1. is equal to the fraction of time that f spends in this range. p(f ). p(f ) c Fluent Inc. plotted on the left side of the figure. spends some fraction of time in the range denoted as ∆f . In practice.5: Graphical Description of the Probability Density Function. ∆f . p(f ) is expressed as a mathematical function that approximates the PDF shapes that have been observed experimentally. The shape of the function p(f ) depends on the nature of the turbulent fluctuations in f . The fluctuating value of f . takes on values such that the area under its curve in the band denoted. November 28.

2001 . psec ) is the instantaneous density obtained using the instantaneous species mole fractions and temperature in the gas law equation. can be computed as 1 = ρ 1 0 p(f ) df ρ(f ) (14.1-18) where p1 is the PDF of ffuel and p2 is the PDF of psec .Modeling Non-Premixed Combustion Derivation of Mean Scalar Values from the Instantaneous Mixture Fraction The probability density function p(f ). the true time-averaged fluid density. When a secondary stream exists. Time-averaged values of species mole fractions and temperature can be computed (in adiabatic systems) as 1 φi = 0 p(f )φi (f )df (14. Here. Similarly.1-19) for a single mixture fraction system. so that p(ffuel . psec ) = p1 (ffuel )p2 (psec ). psec ) (14.1-17) for a single mixture fraction system. has the very beneficial property that it can be used to compute time-averaged values of variables that depend on f . November 28.1-20 provide a more accurate description of the time-averaged density than the alternate approach of applying the gas law using time-averaged species and temperature. and 1 = ρ 1 0 0 1 p1 (ffuel )p2 (psec ) dffuel dpsec ρ(ffuel . ρ. describing the temporal fluctuations of f in the turbulent flow.1-19 and 14. the average values are calculated as 1 1 0 φi = 0 p1 (ffuel )p2 (psec )φi (ffuel . statistical independence of ffuel and psec is assumed. ρ(f ) or ρ(ffuel . Equations 14. psec )dffuel dpsec (14.1-20) when a secondary stream exists. 14-14 c Fluent Inc.

1-17 and 14.1-20). The Double Delta Function PDF The double delta function is given by   0. f =f+ f elsewhere (14. One example of the double delta function is illustrated in Figure 14. and its variance.1-21) with suitable bounding near f = 1 and f = 0. f .6. while the βfunction most closely represents experimentally observed PDFs.1-19 (or Equations 14.1. 2001 14-15 .5.1 Description of the Equilibrium Mixture Fraction/ PDF Model Using Equations 14. p(f ). such as the clipped Gaussian) have their basis in experimental measurements of concentration fluctuations [17.1-18 and 14. For this reason. The shape produced by these functions depends solely on the mean mixture fraction.   0. the double delta function PDF is very easy to compute but is invariably less accurate than the alternate β-function PDF. it should be employed only in special circumstances.5.   f =f− f 2 2 p(f ) =  0. The PDF Shape The shape of the assumed PDF. f 2 . As noted above. 105]. The choice of these functions (and others. A detailed description of each function follows.14. November 28. it remains only to specify the shape of the function p(f ) (or p1 (ffuel ) and p2 (psec )) in order to determine the local time-averaged state of the fluid at all points in the flow field. is described in FLUENT by one of two mathematical functions: • the double delta function • the β-function The double delta function is the most easily computed. c Fluent Inc.

November 28.5 0 0 f f Figure 14. 14-16 c Fluent Inc. 2001 .6: Example of the Double Delta Function PDF Shape The β-Function PDF The β-function PDF shape is given by the following function of f and f 2: f α−1 (1 − f )β−1 f α−1 (1 − f )β−1 df p(f ) = where (14.1.7 and 14.8 show the form of the β function for two conditions of f and f 2 .1.1.1-24) Figures 14.Modeling Non-Premixed Combustion p(f) 0.1-22) α=f and f (1 − f ) f 2 −1 (14.1-23) β = (1 − f ) f (1 − f ) f 2 −1 (14.

November 28.00E-01 4.00E+00 2.00 Fluent Inc.00E-01 8. F-Fluc = 5. 2001 14-17 .00E-01.005 1.00E-03.21E+00 0.1 Description of the Equilibrium Mixture Fraction/ PDF Model KEY 5.00E+00 0.32E+00 2.7: β-Function PDF Shapes for f = 0.01 c Fluent Inc.00E-02.43E+00 P r o b a b i l i t y D e n s i t y p 1.1.00E-01 8.00E-01 1.1 and f 2 = 0.00E-01 6. F-Fluc = 1. prePDF V4.30E+01 P r o b a b i l i t y D e n s i t y p 3.3 and f KEY 1.00E+00 Mixture Fraction F BETA PROBABILITY DENSITY FUNCTION F-Bar = 1.1.52E+00 0.00E-01 1.11E+00 3.00E-01.8: β-Function PDF Shapes for f = 0.14.63E+01 2 = 0.26E+00 9.53E+00 4.78E+00 6. prePDF V4. Figure 14.00E-01 6.00E-01 4. Figure 14.00 Fluent Inc.00E+00 2.00E+00 Mixture Fraction F BETA PROBABILITY DENSITY FUNCTION F-Bar = 3.00E+00 0.

namely mean. density.1. November 28. the PDF shape will be computed for the fuel mixture fraction. and the Chemistry Model (Adiabatic.1-5).1-4 and 14. ƒ ´ 2 ) Chemistry Model φ i (ƒ) 1 φ i = ∫ p(ƒ) φ i (ƒ) dƒ o Look-up Table φi = φi (ƒ.2.Modeling Non-Premixed Combustion Importantly. given FLUENT’s prediction of f and f 2 at each point in the flow field (Equations 14. This logical dependence is depicted visually in Figure 14. as shown in Figure 14.1-19 (or. Equations 14. Thus.1-18 and 14.1-20). ffuel . f 2 . for a system with a secondary stream. the known PDF shape can be computed and used as the weighting function to determine the timeaveraged mean values of species mass fraction. and variance.1-17 and 14. and temperature using.2. Equations 14. In such flows the local thermochemical state is no longer related only to f . Single-Mixture-Fraction Systems) Non-Adiabatic Extensions of the Non-Premixed Model Many reacting systems involve heat transfer to wall boundaries. and the secondary partial fraction. and/or particles by convective and radiative heat transfer. f . (When a secondary stream is included.9 for a single mixture fraction. f 2 . ƒ ´ 2 ) Figure 14. 2001 .9: Logical Dependence of Averaged Scalars φi on f .1. but also 14-18 c Fluent Inc. psec . droplets. and the order of the calculations is different. the PDF shape p(f ) can be computed at all points in the flow in terms of its first two moments.) PDF Shape ¯ p(ƒ) = p (ƒ.

we again have p = p(f ) and 1 φi = 0 φi (f. the scalar dependence becomes φi = φi (ffuel .1. November 28. and temperature) on FLUENT’s prediction of f . turbulent fluctuations should be accounted for by means of a joint PDF p(f. the scalar dependence becomes φi = φi (f.1-28) c Fluent Inc. changes in enthalpy due to heat loss must be considered when computing scalars from the mixture fraction. heat losses do not significantly impact the turbulent enthalpy fluctuations)..1-14. H ∗ ) (14. The problem can be simplified significantly by assuming that the enthalpy fluctuations are independent of the enthalpy level (i. Consequently.14. In such non-adiabatic systems. f 2 . H ∗ )p(f )df (14. heat transfer to wall boundaries. 2001 14-19 . H ∗ ) and the mean values are calculated from (14. psec . and heat exchange with the second phase.1-27) where Sh accounts for source terms due to radiation.10 depicts the logical dependence of mean scalar values (species mass fraction. When a secondary stream is included. The system enthalpy impacts the chemical equilibrium calculation and the temperature of the reacted flow.e. Thus. and H ∗ in non-adiabatic single-mixture-fraction systems. H ∗ ) is not practical for most engineering applications.1 Description of the Equilibrium Mixture Fraction/ PDF Model to the enthalpy H ∗ . When this is assumed. Figure 14. density. The computation of p(f.1-25) where H ∗ is given by Equation 14. however.1-26) Determination of φi in the non-adiabatic system thus requires solution of the modeled transport equation for time-averaged enthalpy: ∂ (ρH ∗ ) + ∂t · (ρvH ∗ ) = · kt H ∗ + Sh cp (14. H ∗ ).

1.. H * ) 1 φ i = ∫ p(ƒ) φ i (ƒ. the non-adiabatic model is required in systems that include multiple fuel or oxidizer inlets with different inlet temperatures or that include flue gas recycle. Note that even if your system is non-adiabatic. Single-Mixture-Fraction Systems) 1 1 0 φi = 0 φi (ffuel . 2001 . the non-adiabatic model is required in particle-laden flows (e.H* )dƒ o Look-up Table φi = φi (ƒ. you may want to perform the much simpler adiabatic calculation as an initial exercise. In addition.1. 14-20 c Fluent Inc. H ∗ )p1 (ffuel )p2 (psec )dffuel dpsec (14. ƒ ´ 2 ) Chemistry Model φ i (ƒ. H ∗ . as described in Section 14. Finally.10: Logical Dependence of Averaged Scalars φi on f . Figure 14.1-29) As noted above. the non-adiabatic extensions to the PDF model are required in systems involving heat transfer to walls and in systems with radiation included. This will allow you to bound the non-adiabatic analysis in an efficient manner.11 illustrates several systems that must include the non-adiabatic form of the PDF model.g.3. November 28. f 2 .H*) Figure 14. and the Chemistry Model (Non-Adiabatic. liquid fuel systems or coal combustion systems) since such flows include heat transfer to the dispersed phase.Modeling Non-Premixed Combustion PDF Shape ¯ p(ƒ) = p (ƒ. ƒ ´ 2. psec .

g.. November 28. Liquid Fuel or Coal Combustion) Figure 14.14. 2001 14-21 .1 Description of the Equilibrium Mixture Fraction/ PDF Model Q wall or Q radiation Fuel Oxidant f=1 f=0 (a) Heat Transfer to Domain Boundaries and/or Radiation Heat Transfer Oxidant T = T1 Fuel Oxidant T = T2 (b) Multiple Fuel or Oxidant Inlets at Different Temperatures Oxidant Liquid Fuel or Pulverized Coal (c) Dispersed Phase Heat or Mass Transfer (e.11: Reacting Systems Requiring Non-Adiabatic NonPremixed Model Approach c Fluent Inc.1.

Similarly. in spray combustion systems or in systems involving reacting particles. 2001 . Valid systems are as follows: 14-22 c Fluent Inc. The multiple oxidizer inlets must.. the following conditions must be met: – Only one type of fuel is involved. have the same composition.g. density. (This implies that the diffusion coefficients for all species and enthalpy are equal. • The Lewis number must be unity. • When two mixture fractions are used. three streams can be involved in the system. or temperature) on f (Equation 14.1-13) requires that the reacting system meet the following conditions: • The chemical system must be of the diffusion type with discrete fuel and oxidizer inlets (spray combustion and pulverized fuel flames may also fall into this category). however. • When a single mixture fraction is used. one inlet of CH4 and one inlet of CO). however. The oxidizer may consist of a mixture of species (e. The multiple fuel inlets must have the same composition.g.. a good approximation in turbulent flow)...1. – Only one type of oxidizer is involved.1-11 or 14. November 28. Two or more oxidizer inlets with different composition are not allowed (e.g. only one off-gas is permitted. one inlet of air and a second inlet of pure oxygen).Modeling Non-Premixed Combustion 14.3 Restrictions and Special Cases for the Non-Premixed Model Restrictions on the Mixture Fraction Approach The unique dependence of φi (species mass fractions.g. The fuel may be made up of a burnt mixture of reacting species (e. 21% O2 and 79% N2 ) and you may have multiple oxidizer inlets. Two or more fuel inlets with different fuel composition are not allowed (e. 90% CH4 and 10% CO) and you may include multiple fuel inlets.

an oxidizer stream. that an extended mixture fraction formulation. – Two oxidizer streams with different compositions and one fuel stream. Figure 14. 2001 14-23 . or liquid-coal fuel mixtures with a single oxidizer.g. You may include multiple inlets of each fuel stream.14 shows a premixed configuration that cannot be modeled using the non-premixed model. however. – Coal combustion in which volatiles and char are tracked separately.12 and 14.1 Description of the Equilibrium Mixture Fraction/ PDF Model – Two fuel streams with different compositions and one oxidizer stream. In systems with a gas-coal or liquid-coal fuel mixture. one inlet of air and a second inlet of pure oxygen).g.1.. can be applied to premixed and partially premixed flames.. the coal volatiles and char are treated as a single composite fuel stream..1. 21% O2 and 79% N2 ). but each fuel inlet must have one of the two defined compositions (e. Each oxidizer stream may consist of a mixture of species (e. November 28. c Fluent Inc. • The flow must be turbulent.1.13 illustrate typical reacting system configurations that can be handled by the non-premixed model in FLUENT. but each oxidizer inlet must have one of the two defined compositions (e. You may have multiple inlets of each oxidizer stream. one inlet of CH4 and one inlet of CO). Figures 14. described in Chapter 16. Note. and a non-reacting secondary stream. Each fuel stream may be made up of a mixture of reacting species (e. gas-coal. It is important to emphasize that these restrictions eliminate the use of the non-premixed approach for directly modeling premixed combustion.g.14.g. 90% CH4 and 10% CO). This is because the unburned premixed stream is far from chemical equilibrium. – A fuel stream. – Mixed fuel systems including gas-liquid.

2001 .12: Chemical Systems That Can Be Modeled Using a Single Mixture Fraction 14-24 c Fluent Inc.1. November 28.Modeling Non-Premixed Combustion 60% CH4 40% CO 21% O2 79% N2 f=1 f=0 (a) Simple Fuel/Oxidant Diffusion Flame 35% O 2 65% N 2 f=0 60% CH 4 40% CO 35% O2 65% N 2 f=1 f=0 (b) Diffusion System Using Multiple Oxidant Inlets 60% CH 4 20% CO 10% C3H8 10% CO2 21% O2 79% N2 60% CH 4 20% CO 10% C3H8 10% CO2 f=1 f=0 f=1 (c) System Using Multiple Fuel Inlets Figure 14.

14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

CH 4 /CO/C3H8 Oxidant CH 4 /C3H 8

(a) System Containing Two Dissimilar Fuel Inlets

21% O2 Fuel 35% O2

(b) System Containing Two Dissimilar Oxidant Inlets
Figure 14.1.13: Chemical System Configurations That Can Be Modeled Using Two Mixture Fractions

c Fluent Inc. November 28, 2001

14-25

Modeling Non-Premixed Combustion

CH 4 O 2 N 2

Figure 14.1.14: Premixed Systems CANNOT Be Modeled Using the Non-Premixed Model

Using the Non-Premixed Model for Liquid Fuel or Coal Combustion You can use the non-premixed model if your FLUENT simulation includes liquid droplets and/or coal particles. In this case, fuel enters the gas phase within the computational domain at a rate determined by the evaporation, devolatilization, and char combustion laws governing the dispersed phase. In the case of coal, the volatiles and the products of char can be defined as two different types of fuel (using two mixture fractions) or as a single composite off-gas (using one mixture fraction), as described in Section 14.3.5. Using the Non-Premixed Model with Flue Gas Recycle While most problems you solve using the non-premixed model will involve inlets that contain either pure oxidant or pure fuel (f = 0 or 1), you can include an inlet that has an intermediate value of mixture fraction (0 < f < 1) provided that this inlet represents a completely reacted mixture. Such cases arise when there is flue gas recirculation, as depicted schematically in Figure 14.1.15. Since f is a conserved quantity, the mixture fraction at the flue gas recycle inlet can be computed as mfuel + mrecyc fexit = (mfuel + mox + mrecyc )fexit ˙ ˙ ˙ ˙ ˙ or (14.1-30)

14-26

c Fluent Inc. November 28, 2001

14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

fexit =

mfuel ˙ mfuel + mox ˙ ˙

(14.1-31)

where fexit is the exit mixture fraction (and the mixture fraction at the flue gas recycle inlet), mox is the mass flow rate of the oxidizer inlet, ˙ mfuel is the mass flow rate of the fuel inlet, mrecyc is the mass flow rate ˙ ˙ of the recycle inlet. If a secondary stream is included, ffuel,exit = and psec,exit = msec ˙ msec + mox ˙ ˙
. m R

mfuel ˙

mfuel ˙ + msec + mox ˙ ˙

(14.1-32)

(14.1-33)

fexit . m F . m O f=1

f=0

fexit

Figure 14.1.15: Using the Non-Premixed Model with Flue Gas Recycle

c Fluent Inc. November 28, 2001

14-27

Note that the scaled mixture fraction variance is used for tabulation. equilibrium chemistry.1-12 or 14. These integrations are performed within prePDF and stored in look-up tables that relate the mean thermochemical variables φi (temperature.2-1) Equations 14.25f (1 − f ) (14. the preprocessor prePDF calculates the instantaneous values for the temperature. fs2 .2. where fs2 is defined as fs2 = f2 0.1-19. 14-28 c Fluent Inc.3. For more information about prePDF.2. much of the calculation required for the non-premixed model is performed outside of the FLUENT simulation by preprocessing the chemistry calculations and PDF integrations in a separate code.Modeling Non-Premixed Combustion 14. and H ∗ .2 Two-Mixture-Fraction Approach For the two-mixture-fraction (secondary stream) case. and/or 14.2. For the adiabatic case with two mixture fractions.1 illustrates how the computational effort is divided between the preprocessor (prePDF) and the solver (FLUENT). see Section 14. 14. You can choose either a single.1-26.or twomixture-fraction approach depending on how many streams you have.1-15) and stores them in the look-up tables.2 Modeling Approaches for Non-Premixed Equilibrium Chemistry The FLUENT software package offers two different ways to model nonpremixed equilibrium chemistry. or laminar flamelet) is used in conjunction with the assumed shape of the PDF to perform the integrations given in Equations 14. In prePDF. density and species mass fractions) to the values of f . the chemistry model (mixed-is-burned. 2001 . which are then used by FLUENT to solve for the mixture fraction.1-5. called prePDF. 14. Figure 14. and H ∗ . prePDF stores information about the streams in “look-up tables”. f 2 .1-4.1-27 (for non-adiabatic systems) are solved in FLUENT to obtain local values of f .1-17. November 28. enthalpy. 14. and scalar quantities. density.1 Single-Mixture-Fraction Approach To keep computation time to a minimum. and species mass fractions (Equation 14. 14. and 14.

ƒ ′ .2 Modeling Approaches for Non-Premixed Equilibrium Chemistry prePDF: 1 Integration: φ = ∫ p(ƒ ) φ ( ƒ. H* 2.14. Solve ƒ. H*)d ƒ i i o Look-up Table φ i = φi ( ƒ.1: Separation of Computational Tasks Between FLUENT and prePDF for a Single-Mixture-Fraction Case c Fluent Inc. H*) s 2 FLUENT: 1. November 28.2. 2001 14-29 . ƒ ′ . Look up Scalars φi 2 Figure 14.

and the instantaneous enthalpy.2 illustrates the division of labor between prePDF and FLUENT for the two-mixture-fraction case. Figure 14. together with Equation 14.1-29. The PDF integrations for calculating the mean values for the properties are also performed inside FLUENT (using Equation 14. is the mathematical result of the integration of Equation 14. 14. The table. Given FLUENT’s predicted value for f and f 2 at a point in the flow domain. This expense should be carefully considered before choosing the two-mixture-fraction model. ! Note that the computation time in FLUENT for a two-mixture-fraction case will be much greater than for a single-mixture-fraction problem since the PDF integrations are being performed in FLUENT rather than in prePDF. T . rather than f and f 2 .2. it is usually expedient to start a twomixture-fraction simulation from a converged single-mixture-fraction solution. November 28. density.1-20 or its non-adiabatic equivalent).2. Figure 14. the secondary partial fraction.3 illustrates the concept of the look-up tables generated by prePDF for a single-mixture-fraction system. The instantaneous values required in the integrations are obtained from the look-up tables.3. For the non-adiabatic case with two mixture fractions. FLUENT first uses Equation 14. 2001 . and Yi as functions of the fuel mixture fraction and the secondary partial fraction.3 The Look-Up Table Concept Look-Up Tables for Adiabatic Systems Figure 14. the time-averaged mean value of mass fractions.1-18 or 14.2. are calculated inside FLUENT from the values of the solved mixture fractions and their variances. the 3D look-up table contains the physical properties as functions of the fuel mixture fraction.2.Modeling Non-Premixed Combustion the look-up tables contain ρ. The PDFs p1 and p2 of the fuel mixture fraction and the secondary partial fraction.1-17. There is one look-up table of this type for each scalar 14-30 c Fluent Inc. Also.2-1 to compute the scaled mixture fraction variance fs2 because the singlemixture-fraction look-up tables contain property data as a function of f and fs2 . or temperature (φi ) at that point can be obtained from the table. respectively.

H* sec Figure 14. Compute p1 (ƒ ) fuel 4.2.p´2 .H*) i i fuel sec Look-up Table φ = φ (ƒ .p . 2001 14-31 .2 Modeling Approaches for Non-Premixed Equilibrium Chemistry prePDF: Calculation: φ = φ (ƒ . Look up scalars φ i 3.14.p fuel fuel sec . November 28.p .H*) i i fuel sec FLUENT: 2. Solve ƒ .ƒ´2 .2: Separation of Computational Tasks Between FLUENT and prePDF for a Two-Mixture-Fraction Case c Fluent Inc. Compute p2(psec ) 5. Compute φi 1.

density.Modeling Non-Premixed Combustion of interest (species mass fractions. 2001 .2.2. a look-up table is required for each possible enthalpy value in the system.3: Visual Representation of a Look-Up Table for the Scalar φi as a Function of f and f 2 in Adiabatic Single-Mixture-Fraction Systems For a system with two mixture fractions. but depends also on wall heat transfer and/or radiation. each one corresponding to the normalized heat loss or gain. The result is a three-dimensional look-up table.2. as illustrated in Figure 14. temperature). which consists of layers of two-dimensional tables. like that in Figure 14.4. The first layer or slice corresponds to the maximum heat loss for the system.3. Scalar Value Scaled Variance Mean Mixture Fraction Figure 14.2.1. where the instantaneous enthalpy is a function only of the instantaneous mixture fraction. November 28. where the enthalpy is not linearly related to the mixture fraction.2.1-12). 3D Look-Up Tables for Non-Adiabatic Systems In non-adiabatic systems. where all the 14-32 c Fluent Inc. there will be a look-up table for each instantaneous scalar property φi as a function of the fuel mixture fraction ffuel and the secondary partial fraction psec (Equation 14. a two-dimensional look-up table. In adiabatic systems. is all that is required. as shown in Figure 14.5. The look-up table structure is summarized in Table 14.

These instantaneous values are used to perform the integration of Equation 14.14. The three-dimensional table is the visual representation of Equation 14. and H ∗ .4: Visual Representation of a Look-Up Table for the Scalar φi as a Function of ffuel and psec in Adiabatic Two-Mixture-Fraction Systems points in the look-up table are at the minimum temperature defined in the problem setup. Slices interpolated between the adiabatic and maximum slices correspond to heat gain.1-26. November 28. and those interpolated between the adiabatic and minimum slices correspond to heat loss. the 3D look-up table allows FLUENT to determine the instantaneous values for the scalar properties from instantaneous values of ffuel . 2001 14-33 . The zero heat loss/gain slice corresponds to adiabatic operation.2.1 for a summary of the look-up table structure. psec .1-29. The maximum slice corresponds to the heat gain that occurs when all points have reached the maximum temperature defined. and H ∗ .2. and temperature from calculated values of f . f 2 . The three-dimensional look-up table allows FLUENT to determine the value of each mass fraction.2 Modeling Approaches for Non-Premixed Equilibrium Chemistry Instantaneous Scalar Value Secondary Partial Fraction Fuel Mixture Fraction Figure 14. c Fluent Inc. For two-mixture-fraction problems. See Table 14. density. This three-dimensional table is the visual representation of the integral in Equation 14.1-28.

2001 .5: Visual Representation of a Look-Up Table for the Scalar φi as a Function of f and f 2 and Normalized Heat Loss/Gain in NonAdiabatic Single-Mixture-Fraction Systems 14-34 c Fluent Inc.2.Modeling Non-Premixed Combustion normalized heat loss/gain n+1 normalized heat loss/gain n Scalar Value normalized heat loss/gainn-1 Scaled Variance Mean Mixture Fraction Figure 14. November 28.

2.14.6: Visual Representation of a Look-Up Table for the Scalar φi as a Function of ffuel . November 28. 2001 14-35 . psec . and Normalized Heat Loss/Gain in NonAdiabatic Two-Mixture-Fraction Systems c Fluent Inc.2 Modeling Approaches for Non-Premixed Equilibrium Chemistry normalized heat loss/gain n+1 Instantaneous Scalar Value normalized heat loss/gain n normalized heat loss/gain n-1 Secondary Partial Fraction Fuel Mixture Fraction Figure 14.

5: Modeling Coal Combustion 14. For a single-mixture-fraction problem. psec .3 User Inputs for the Non-Premixed Equilibrium Model A description of the user inputs (in prePDF and FLUENT) for the nonpremixed equilibrium model is provided in the following sections: • Section 14.4: Modeling Liquid Fuel Combustion • Section 14.1 and 14.2. you will perform the following steps in prePDF: 14-36 c Fluent Inc.2. fs2 f .3.2. fs2 .2: Informational Messages and Errors Reported by prePDF • Section 14. psec ffuel .2.3.3.1: Look-Up Table Formats Type of Model Adiabatic Non-Adiabatic single mixture fraction f . 2001 .3. H ∗ 14.2. November 28.3.1 summarizes the look-up table format for different types of non-premixed models.1: Problem Definition Procedure in prePDF • Section 14.1 Problem Definition Procedure in prePDF As illustrated in Figures 14. the solution of chemically reacting flows using the non-premixed equilibrium approach begins with the problem definition in prePDF.3: Non-Premixed Model Input and Solution Procedures in FLUENT • Section 14.Modeling Non-Premixed Combustion Summary of Look-Up Table Formats Table 14. Table 14. H ∗ two mixture fractions ffuel .3.

and enthalpy. 2001 14-37 . The following step-by-step procedure explains how to use prePDF.2.1-12 or 14.1-15. 4.1-19. The contents of this look-up table will reflect your preceding inputs describing the turbulent reacting system. The default Beta PDF should be selected unless you have a special reason to use the double-delta PDF. you may want to use the infinitely fast chemistry option. The default equilibrium chemistry option should invariably be used. November 28.3 User Inputs for the Non-Premixed Equilibrium Model 1. and then prepare a look-up table of instantaneous properties using Equation 14.14. mixture fraction variance (f 2 ). and temperature as a function of mean mixture fraction.1-26) and 14.5. Indicate whether or not the problem is adiabatic.2 and Figures 14. 2. For a problem that includes a secondary stream (and. Compute the look-up table.1-17 (or 14. 3. and enthalpy (H ∗ ) as they are computed during the FLUENT calculation of the reacting flow. taking you through the problem definition procedure and explaining how your inputs are used. The look-up table will be used in FLUENT to determine mean species mass fractions.3 and 14. a second mixture fraction). density. containing mean (time-averaged) values of species mass fractions. See Section 14. therefore. you will perform the first three steps listed above for the single-mixture-fraction approach. mixture fraction variance. and temperature from the values of mixture fraction (f ). c Fluent Inc.2. Choose the PDF (probability density function) shape that will be used to describe the turbulent fluctuations in the mixture fraction. Define the chemical species to be considered in the reacting system model and choose the chemical description of the system. density. It is the stored result of the integration of Equations 14. or if a solution cannot be obtained with the equilibrium option and alternate species components are not acceptable. The look-up table is the output of prePDF. If you are modeling a mixing problem without reaction.

select the Fluent. 14-38 c Fluent Inc.Modeling Non-Premixed Combustion Step 1: Start prePDF The way you start prePDF will be different for UNIX and Windows systems.Inc menu. which is also found in the Fluent.Inc program group. Before doing so. and then select the prePDF program item. rather than in the Fluent. there are two ways to start prePDF: • Click on the Start button. however. consult your computer systems manager or your Fluent support engineer. If it is not. you will find the prePDF menu item in the program group with the new name that was assigned. type prepdf at the command prompt. The installation process (described in the separate installation instructions for your computer type) is designed to ensure that the prePDF program is launched when you follow the appropriate instructions.Inc program group name was changed when prePDF was installed. Starting prePDF on a UNIX System On a UNIX machine. (Note that if the default Fluent. 2001 . November 28. you must first modify your user environment so that the MS-DOS Command utility will find prepdf.Inc directory to your command search path. You can do this by selecting the program item “Set Environment”.) • Start from an MS-DOS Command Prompt window by typing prepdf at the prompt. This program will add the Fluent. select the Programs menu.Inc program group. Starting prePDF on a Windows System For a Windows system.

Maximum Number of Scalar Dissipation Points in Adiabatic Flamelet PDF Table has a default value of 45. Step 2: Allocate Memory The amount of memory used by prePDF cannot be changed once it has been allocated. and this parameter can be increased up to a value of 65. 2001 14-39 . You must. which points to the location of this file. The default value is 45. November 28. THERMODB. Maximum Number of f-mean Points is the maximum number of mixture fraction points in the PDF table. and this parameter can be increased up to a value of 100. and flamelets that you are planning to use. and this parameter can be increased up to a value of 30. The default value is 20. therefore. and this parameter can be increased up to a value of 100. This file must be present in the directory where you run prePDF. take care to allocate enough memory for the maximum number of points in the PDF table. Maximum Number of f-var Points is the maximum number of mixture fraction variance points in the PDF table. species. The default value is 22.DB. In most installations. and these procedures will set this environment variable for you. and can be increased up to a value of 100. you will be running prePDF using procedures supplied by Fluent Inc. without restarting the application. The parameters for which you can modify memory allocation are as follows: Maximum Number of Species is the maximum number of species in the PDF table. THERMO. The default value is 45.14.3 User Inputs for the Non-Premixed Equilibrium Model The Thermodynamic Database prePDF uses a thermodynamic database [112] and must be able to access the database file. c Fluent Inc. or it must be accessed through an environment variable. Maximum Number of Enthalpy Points is the maximum number of enthalpy points in the PDF table.

and continue the problem setup. allocate the appropriate amount of memory.3. 14-40 c Fluent Inc. If it is more. You can set these parameters in the Memory Allocation panel (Figure 14. the default memory will be allocated.Modeling Non-Premixed Combustion Maximum Number of Flamelets is the maximum number of flamelets in the flamelet model. prePDF will allocate memory based on the number of species and points specified in the file. memory adequate for the number of species and points in the file will be allocated. you will need to save an input file. If the number is less than the default allocation. Setup −→Memory Allocation. Figure 14..3. 2001 . Note that. memory will be allocated for these parameters. The default value is 20. read the input file into prePDF. If you need to allocate more memory later in the setup process. and this parameter can be increased up to a value of 30. Then. and restart. exit prePDF. November 28..1).1: The Memory Allocation Panel in prePDF When you click Apply. if you read an input file or PDF file without first allocating memory.

your first task in prePDF is to define the type of reaction system and reaction model that you intend to use.2).2) • Equilibrium chemistry model or stoichiometric reaction (mixed-isburned) model (see Section 14. 2001 14-41 .2) ! Procedures for setting up flamelet PDF models are described in Section 14. a secondary stream should be enabled if your PDF reaction model will include any of the following: c Fluent Inc.14.2. You can make these model selections using the Define Case panel (Figure 14.1.2) • Empirically defined fuel and/or secondary stream composition Your subsequent inputs and the inputs that prePDF will expect from you depend on these choices. As discussed in Section 14. Be sure to click Apply after completing your inputs. • Beta PDF or Double-Delta PDF (see Section 14.1. This includes selection of the following options: • Addition of a secondary stream • Partially premixed model option (see Chapter 16) • Adiabatic or non-adiabatic modeling options (see Section 14. you do not need to enable a secondary stream in your PDF calculation.4..6. Setup −→ Case. November 28.3 User Inputs for the Non-Premixed Equilibrium Model Step 3: Initialize the Problem Definition Once you have allocated memory.1.1. Enabling a Secondary Inlet Stream If you are modeling a system consisting of a single fuel and a single oxidizer stream.3. Each of these modeling choices is described in detail below..

2: The Define Case Panel in prePDF 14-42 c Fluent Inc.Modeling Non-Premixed Combustion Figure 14. November 28.3. 2001 .

5 regarding coal combustion simulations with the non-premixed combustion model. See Section 14. the fuel stream defines one of the fuels and the secondary stream defines the second fuel. November 28. ! Using a secondary stream substantially increases the calculation time for your simulation since the multi-dimensional PDF integrations are performed in FLUENT at run-time. • a single fuel with two dissimilar oxidizer streams: In these simulations.3.3. 2001 14-43 .5 regarding coal combustion simulations with the non-premixed combustion model. See Section 14.14. • coal combustion: Coal combustion can be more accurately modeled by using a secondary stream. • mixed fuel systems of coal and liquid fuel: In these simulations. and the secondary stream defines the second oxidizer. the fuel stream must define the coal and the secondary stream must define the liquid fuel. Choosing Adiabatic or Non-Adiabatic Options You should use the non-adiabatic modeling option if your problem definition in FLUENT will include one or more of the following: c Fluent Inc. the oxidizer stream defines one of the oxidizers.3. the fuel stream defines the gaseous fuel and the secondary stream defines the liquid fuel (or vice versa).5 regarding coal combustion simulations with the non-premixed combustion model. • mixed fuel systems of dissimilar gaseous and liquid fuel: In these simulations. The fuel stream must define the char and the secondary stream must define the volatile components of the coal. See Section 14.3 User Inputs for the Non-Premixed Equilibrium Model • two dissimilar gaseous fuel streams: In these simulations. the fuel stream must define the coal and the secondary stream must define the gaseous fuel. • mixed fuel systems of dissimilar gaseous and coal fuels: In these simulations. the fuel stream defines the fuel.

In this approach the concentration of species 14-44 c Fluent Inc. November 28. Select Adiabatic or Non-Adiabatic under Heat transfer options in the Define Case panel. Thus the adiabatic prePDF calculation provides you with an understanding of the system that can help you to develop an efficient non-adiabatic model. This simpler calculation can be used to fine-tune the inputs to the non-adiabatic model. you will not need to solve the enthalpy equation in FLUENT and the system temperature will be determined directly from the mixture fraction and the fuel and oxidant inlet temperatures. However. coal particles. you may benefit from starting the analysis with an adiabatic calculation in prePDF.Modeling Non-Premixed Combustion • radiation or wall heat transfer • multiple fuel inlets at different temperatures • multiple oxidant inlets at different temperatures • flue gas recycle • liquid fuel. requiring the generation of threedimensional look-up tables in prePDF. The non-adiabatic case will be more complex and more time-consuming to compute. and/or heat transfer to inert particles Note that the adiabatic model is a simpler model involving a two-dimensional look-up table in which scalars depend only on f and f 2 (or on ffuel and psec ). the equilibrium chemistry model is recommended over the stoichiometric reaction model. the non-adiabatic model option allows you to include the types of reacting systems described above. If your model is defined as adiabatic. identifying the peak temperature that needs to be considered in the non-adiabatic case and identifying which chemical species are significant and need to be considered. Choosing the Chemistry Model In general. Using the Adiabatic Calculation to Determine Inputs to the Non-Adiabatic Model Even if your FLUENT model will ultimately need to include non-adiabatic effects. 2001 .

you will have the opportunity.2). to use a “partial equilibrium” model. Choosing the PDF Shape The shape of the PDF you select will have some impact on the results you obtain. With this model. c Fluent Inc. on the other hand. the double-delta PDF should be used only in special circumstances. you should use the flamelet modeling approach described in Section 14. you will not choose the PDF type in prePDF. choose the Stoichiometric Reaction option in the Define Case panel.14. in Step 8. and should be the one used. November 28. producing more realistic predictions of flame temperatures in combustion models. the stoichiometric reaction (mixed-is-burned) modeling option provides a less accurate single-step description of the system chemistry. 2001 14-45 . is more efficient computationally during the generation of look-up tables in prePDF. The double-delta function. In contrast. you can include the effects of intermediate species and dissociation reactions.6. below). Select Delta PDF or Beta PDF under PDF models in the Define Case panel. When a secondary stream is included.4. When you are prompted to input the stoichiometric coefficients for each species (Step 7. Since the look-up table generation is a pre-processing step. ! If you want to model non-equilibrium chemistry. In general.4. Choosing the Chemistry Model for Non-Reacting Systems If you are using the non-premixed combustion model to consider a nonreacting system.3 User Inputs for the Non-Premixed Equilibrium Model of interest are determined from the mixture fraction using the assumption of chemical equilibrium (see Section 14.1. When you choose the equilibrium chemistry option. This step will occur in FLUENT instead. the default β-function PDF shape matches experimental observations of f fluctuations much better than the doubledelta function. simply input zeros for all species. Procedures for using this model is presented in Section 14. Select Equilibrium Chemistry or Stoichiometric Reaction under Chemistry models in the Define Case panel.

2001 . and returns the equilibrium molar species composition and temperature of the fuel. since equilibrium calculations are required for the determination of the fuel composition. using the atomic composition and enthalpy. you will define which chemical species are present in each stream and the mass or mole fraction of each species. its lower heating value. you will not input mass or mole fractions for each species. using the Define Species panel. S. Note that the empirical definition option is available only with the full equilibrium chemistry model. below). 2. The heat of formation of an empirical fuel stream is calculated from the heating value and the atomic composition. in Step 5. In the Composition panel (Step 5. as described below. N. H. and its mean specific heat. H. N. When you do not select this option. and O) and combustion products (CO2 and H2 O) which are used for the calculation of the lower heating value of the fuel. you will follow a different procedure for determining the chemical composition of the stream: 1. you should be aware of the modeling issues related 14-46 c Fluent Inc. The fuel inlet temperature and fuel specific heat are used to calculate the sensible enthalpy. and O). you will input the atomic composition of the stream (atom mole fractions of C. S. in Step 4). except that you must also include atomic elements (C. It cannot be used with the stoichiometric or partial equilibrium models. Instead. When an empirically defined fuel or secondary stream is used. prePDF will compute the mole fraction of each chemical species from these inputs. November 28. Define the list of chemical species present in the stream (following the suggestions below. If your empirically defined fuel is a gaseous fuel. prePDF performs an equilibrium calculation. The choice of species is not altered by your use of the empirical definition option.Modeling Non-Premixed Combustion Empirical Definition of the Fuel Stream(s) The empirical definition option provides an alternative method for defining the composition of the fuel or secondary stream.

the empirical definition option is not generally recommended for gaseous fuels.. You can include a maximum of the number of species you entered in the Memory Allocation panel (see Step 2 above) when you use the non-premixed model. Increase the Species # field (either use the counter arrow or type in the new value and press <RETURN>) and select the next species 14-47 c Fluent Inc. This list contains a complete listing of the species in the database. below). All species that you include must exist in the chemical database and you must enter their names in the same format used in the database. The steps for defining your species are as follows: 1. Specify the number of species you will define in the Maximum # of Species field. The species name will appear in the Defined Species list.) The number of species and their names are entered using the Define Species panel (Figure 14.3.3 User Inputs for the Non-Premixed Equilibrium Model to gas-phase fuel inlet temperature in full equilibrium systems (see Step 8.14. Turn on Fuel stream or Secondary stream under Empirically Defined Streams in the Define Case panel to define a fuel or secondary stream empirically.) 2. (You can change the maximum number of species at any time by incrementing the counter. 3.5) or for simulations involving other complex hydrocarbon mixtures.3). Define your first species by selecting it in the Database Species dropdown list. November 28..3. which impacts your flow boundary conditions at gas-phase fuel inlets. Because empirical fuels use the full equilibrium model. Step 4: Define the Chemical Species to be Considered One of your most important modeling inputs will be the selection of species to be included in the description of the reacting system. 2001 . The option for defining an empirical fuel stream is particularly useful for coal combustion simulations (see Section 14. (Note the additional requirements mentioned below for defining species when you have an empirically defined fuel stream. Setup −→ Species −→ Define.

When you are satisfied with your selections. The elements allowed are C. the 14-48 c Fluent Inc. 2001 . S. click on the species name in the Defined Species list and then select a new species from the Database Species drop-down list.3. Continue in this manner until all of the species you want to include are shown in the Defined Species list. 4. Choosing Species for Empirically Defined Streams For an empirically defined fuel or secondary stream. Also. November 28. and O.3: The Define Species Panel in prePDF from the Database Species list. you must choose the constituent elements in addition to the species that make up the chemical system. H. N. If you need to alter a species selection.Modeling Non-Premixed Combustion Figure 14. click Apply and close the panel.

4). you will also need to add SO2 in the species list. They are indicated by an L or an S in parentheses after the species name.. If you are considering S (sulfur). you must define the species density in the Condensed Species Densities panel (Figure 14. If you select a solid or liquid species. When you have set the density for all solid and liquid species. choose each solid or liquid species in the Defined Species list and enter its Density. 2001 14-49 . Figure 14. Setup −→ Species −→Density. you should enter the density of C(s) and not the apparent density of the coal.4: The Condensed Species Densities Panel in prePDF In the panel.3. For example. in coal combustion. click Apply and close c Fluent Inc. Note that this density should be the density of the condensed phase species and not the apparent density of the particles as defined in FLUENT.3 User Inputs for the Non-Premixed Equilibrium Model species CO2 and H2 O must be selected since they are the combustion products for the calculation of the lower caloric (heating) value of the fuel. Including Solid and Liquid Species Solid and liquid species can be included in the thermodynamic calculations as well as gases.14. November 28.3..

• If you want to consider the water content in a coal fuel. fuel oils).g. you should limit your system description to those species that are of the most significance. the water content can be included using vapor phase H2 O. The following suggestions may be helpful in the definition of the system chemistry: • In high-temperature flames (i. C(s) can be included in the fuel stream definition. • For coal combustion. However. Include the liquid water content as part of the fuel composition.e.5 for additional information. Although you could. etc. lighter hydrocarbons (CH4 .Modeling Non-Premixed Combustion the panel. Follow the other general guidelines outlined here to determine the other species that should be included in the combustion system. T > 2000 K) include radicals such as H. many species and radicals have been identified. These radicals are produced in dissociation reactions at high temperatures and can have a significant impact on peak flame temperatures.) will be formed in the rich mixture as a result of pyrolysis and gasification reactions. and OH. from solid carbon. Atomic carbon should be selected only if you are using the empirically-defined input method. you should note that the equilibrium model will not represent the complex finite rate chemistry which is usually associated with soot formation. Alternately. November 28. O. C(s). Guidelines on Choosing the Species to Include In the combustion of simple hydrocarbons. ! Care should be taken to distinguish atomic carbon. in principle.. C..) • If soot formation is of interest. volatiles may be represented by a mixture of CH4 (or a heavier hydrocarbon) and CO. • For heavy hydrocarbon fuels (e. 14-50 c Fluent Inc. C2 H4 . 2001 . Char in the coal should be represented by C(s). define an equilibrium system that includes a large number of species.3. include H2 O(l). (See Section 14.

especially if the concentration of sulfur is small. you may want to include CO and H2 . (See Section 17. 14-51 c Fluent Inc. as the NOx reaction rates are slow and should not be treated using an equilibrium assumption. It is therefore recommended that you include sulfur in the calculation only if it is present in considerable quantities. Instead. In addition. • If you wish to include the sulfur that may be present in a hydrocarbon fuel.1. Modifying the Database If you want to include a new species in your reacting system that is not available in the chemical database. the NOx concentration is predicted most accurately using the FLUENT NOx postprocessor. you can add it to the database files.2 ). Note that H2 should not be included alone as it is produced in the water-gas shift reaction.) Note that it is not important to include NOx predictions with the combustion simulation since the NOx species are present at low concentrations and have little impact on the combustion process. C0. it is recommended that you include C(s) and H2 O(l).g.3 User Inputs for the Non-Premixed Equilibrium Model • Combustion products should always include CO2 and H2 O. November 28. the equilibrium calculation may fail to converge or may produce incorrect results. • For hydrocarbon combustion systems. CO + H2 O −→ CO2 + H2 . CS2 .. COS. use the option for an empirically-defined stream (see Step 3).14. 2001 . It is extremely important that your choice of species provide a sensible description of the system chemistry. S(l). where SO2 will be formed in oxygen-rich mixtures and S(l) will be formed in fuel-rich mixtures. The simplest way to model sulfur is to represent it as SO2 and S(l). If this is not the case. The species included in the equilibrium calculation should probably not include NOx species. • If your fuel composition is known empirically (e. where finite-rate kinetics are included. and S2 . H2 S.9 H3 O0. A more elaborate description of a sulfur-containing fuel-oxidizer system could include SO2 . note that this may hinder the convergence of the equilibrium solver.

. Repeat this process for all species in the Defined Species list until you have set all mole or mass fractions for the selected stream. Under Stream. you should create copies of the original files. 2.scm file to the default thermodb. Under Specify Composition In. or Secondary option. November 28.12c.. This information is input using the Composition panel (Figure 14.scm file. 20% CO. the fuel inlet consists of 60% CH4 . (If you choose to define the fuel or secondary stream composition empirically. or secondary) by typing in the Species Fraction field.) For the example shown in Figure 14. indicate whether you want to enter Mole Fractions or Mass Fractions.DB (used by prePDF) and thermodb.DB is detailed in [112].5. 3.. you will instead enter the parameters described at the end of this step.Modeling Non-Premixed Combustion THERMO. FLUENT will recognize the new species if the thermodb. menu item. copy the new species data from the generated thermodb. 2001 . 10% CO2 . The procedure for defining mole or mass fractions is as follows: 1.1. as described in Section 14. File −→ Write −→ Thermodb.scm file is in the directory where FLUENT is started.. 14-52 c Fluent Inc..scm file in prePDF using the File/Write/Thermodb. select the Fuel.scm (used by FLUENT). and 10% C3 H8 . you must define their mole or mass fractions at the fuel and oxidizer inlets and at the secondary inlet. Setup −→ Species −→ Composition. oxidizer. Step 5: Define the Fuel and Oxidizer (and Secondary-Stream) Compositions After defining the species that will be considered in the reaction system.. Oxidiser. for example. Select a species from the Defined Species list and then enter its mole or mass fraction in the selected stream (fuel.. If you choose to modify the standard database files.. To permanently store the new species in the standard database. if one exists..5).3. You can generate the thermodb. The format for THERMO.

3 User Inputs for the Non-Premixed Equilibrium Model Figure 14.14.3. November 28. 2001 14-53 .5: The Composition Panel in prePDF c Fluent Inc.

Input the mole or mass fractions for each of the other streams by selecting the appropriate option (i. defining the volatiles and char separately.3. you can use two mixture fractions (fuel and secondary streams). 14-54 c Fluent Inc.Modeling Non-Premixed Combustion 4. 5. See Section 14. prePDF will scale your inputs so that they sum to unity.e. In two-mixture-fraction models for coal combustion. defining the fuel composition as a mixture of volatiles and char (solid carbon). You can use a single mixture fraction (fuel stream) to represent the coal. When you are satisfied with all the settings. the fuel stream represents the char and the secondary stream represents volatiles. Un-Normalized Mole or Mass Fraction Inputs If you input un-normalized mole or mass fractions when you are defining the compositions. You can check the current setting for a species in a particular stream by selecting the stream and choosing the species name in the Defined Species list. one that you did not choose in step 1) and repeating step 3. the composition of the vaporized fuel should be defined in prePDF. Defining the Fuel Composition for Liquid Fuels If your FLUENT model considers combustion of fuel that is evaporated from liquid droplets. the fuel and secondary stream compositions can be input in one of several ways. November 28. and inform you (in an Information dialog box) that the mole or mass fractions will be normalized..5 for more detailed descriptions of modeling options and input procedures for coal combustion. click the Apply button and close the panel. 2001 . Defining the Fuel Composition for Coal Combustion If your FLUENT model involves coal combustion. Alternately.

. As a result. if you define the fuel as 0. 2001 . you can define the composition of a fuel stream (i. For an empirically-defined stream. 2. November 28. 3. and the mean specific heat of the fuel. you may find that prePDF will modify your inputs of fuel composition and temperature if the fuel system. you will enter atom fractions. When you are satisfied with all the settings. 0. Enter the Lower Caloric Value and Specific Heat of the Fuel (or Secondary) stream.14 CH4 . The steps are as follows: 1.5 CH4 at 300 K. If you define the fuel using species mole or mass fractions. at f = 1). 0.3 User Inputs for the Non-Premixed Equilibrium Model Composition Inputs for Empirically-Defined Fuel Streams As mentioned in Step 3. the standard fuel or a secondary fuel) empirically instead of by specifying mole or mass fractions. the equilibrium correction will have no impact on your model setup. If your fuel is a liquid or solid (coal) fuel. prePDF will correct the fuel to 0. Enable the Fuel (or Secondary) option under Stream.. 4. as defined by your inputs.1552 CO2 . prePDF will also perform an equilibrium calculation for the fuel stream inputs (e. Equilibrium calculations will always be used when you define your fuel empirically. the correction will occur only when the full equilibrium option is used. the effect of the equilibrium calculation on the fuel 14-55 c Fluent Inc.g.5 CO and 0. click the Apply button and close the panel.e. and 0. when the fuel rich limit set in Step 8 is 1). the lower caloric (heating) value of the fuel (with the combustion product assumed to be water vapor and CO2 ). which is the corresponding equilibrium composition.35 C(S).009 CO. 0.14. For example. is not at equilibrium. Equilibrium Corrections to Fuel Composition Note that for the full equilibrium option (i.3596 H2 at 751 K. since only the full equilibrium method is available for such cases. Select each element in the Defined Species list and enter its Atom Fraction..e. ! For gas-phase fuels.

Note that if your input of the peak temperature is too low. Max. and secondary stream inlets: 14-56 c Fluent Inc.5).5).2. If you are modeling a gaseous fuel. It should be set to a value about 100 K above the peak temperature predicted by prePDF for the adiabatic system calculation. Absolute Pressure is used to extract appropriate property data from the database and in the calculation of chemical equilibrium via the minimization of the Gibbs free energy.6). Step 6: Define Operating Conditions The thermodynamic operating conditions of your reacting system are required for construction of the look-up table and computation of the equilibrium chemistry model. These conditions are input using the Operating Conditions panel (Figure 14. Each of these inputs is described below.Modeling Non-Premixed Combustion composition and temperature is an important modeling issue that impacts your flow boundary conditions at gas-phase fuel inlets in FLUENT. an inlet or wall temperature). below.. 2001 .2. Your input should correspond to the minimum temperature expected in the domain (e. prePDF’s calculation of the look-up tables will fail. The minimum temperature should be set 10–20 K below the minimum system temperature.3. Min.. Setup −→ Operating Conditions. and you are using the full equilibrium model or empirical definition of the fuel. Temperature is used to determine the lowest temperature for which the look-up tables are generated (see Figure 14. This option is available only when the Equilibrium Chemistry model is selected in the Define Case panel.. November 28. Inlet Temperature contains temperature inputs for the fuel.g. oxidant. Remember to click the Apply button when you are done. you should review the additional information on this topic that is included under Step 8. This option is available only when the Equilibrium Chemistry model is selected in the Define Case panel. Temperature is used to determine the highest temperature for which the look-up tables are generated (see Figure 14.

this input should match the inlet thermal boundary condition that you will use in FLUENT (although you will enter this boundary condition again in the FLUENT session).3. this input (together with the oxidizer inlet temperature) determines the inlet stream temperatures that will be used by FLUENT. define the inlet fuel temperature as the temperature at which va- c Fluent Inc. 2001 14-57 .6: The Operating Conditions Panel in prePDF Fuel is the temperature of the fuel inlet in your model.3 User Inputs for the Non-Premixed Equilibrium Model Figure 14. If your FLUENT model will use liquid fuel or coal combustion. In adiabatic simulations. November 28. In non-adiabatic systems.14.

11). the Vaporization Temperature specified for the discrete-phase material—see Section 19. Note that if you have more than one fuel inlet. See Section 14. See Step 8. 14-58 c Fluent Inc.0). the equilibrium calculation performed at f = 1 may result in a modified fuel composition and temperature. and these inlets are not at the same temperature.) The issues raised in the discussion of the input of the fuel inlet temperature (directly above) pertain to this input as well. These inputs are required only if you are using the laminar flamelet model and you have defined your case as non-adiabatic. Secondary is the temperature of the secondary stream inlet in your model. Oxidiser is the temperature of the oxidizer inlet in your model. the inlet temperature will be used in prePDF only to adjust the look-up table grid (e.e. the discrete enthalpy values for which the look-up table is computed). If you are using the full equilibrium model for a gaseous fuel (or if you are using an empirically defined gaseous fuel). November 28. For such non-adiabatic systems. When the full equilibrium model is used (rich limit of 1. 2001 .Modeling Non-Premixed Combustion porization/devolatilization begins (i.g.. you must define your system as non-adiabatic. (This item will appear only when you have defined a secondary inlet. below. In this case. Nonadiabatic Flamelet Temperature Limits contains inputs for the temperature limits of a non-adiabatic flamelet system. you should be aware of how this equilibrium adjustment of the fuel temperature impacts your fuel inlet boundary conditions in FLUENT.4. you should enter the fuel inlet temperature as the value at the dominant fuel inlet.6 for more information on flamelet inputs. The issues raised in the discussion of the input of the fuel inlet temperature (directly above) pertain to this input as well.. ! prePDF uses your input of fuel and oxidizer inlet temperatures to determine the fuel and oxidizer enthalpies.

for example. the following very simple system: CH4 + 2O2 → CO2 + 2H2 O prePDF requires that you input the molar stoichiometric coefficients as follows for this simple system: 1 for CH4 . Setup −→ Species −→ Stoichiometry. If you are using the partial equilibrium approach (rich limit defined) you may also choose to define the system stoichiometry at the rich limit (see below).7: The Stoichiometric Coefficients Panel in prePDF c Fluent Inc.3..3 User Inputs for the Non-Premixed Equilibrium Model Step 7: Define the Reaction Stoichiometry The input of the reaction stoichiometry is required when you choose to use the stoichiometric reaction (mixed-is-burned) chemistry model. In either case. Consider.3. 2 for O2 .14. −1 for CO2 . November 28.. your input of reaction stoichiometry defines a simple one-step reaction between fuel species and oxidant species. Figure 14. Note the convention that the product stoichiometry is entered with a negative number. and −2 for H2 O. You can input the coefficients using the Stoichiometric Coefficients panel (Figure 14. 2001 14-59 .7).

and one inlet of O2 .8H2 O Input of Stoichiometry for Two Fuel or Oxidant Streams Defining stoichiometry for a two-mixture-fraction problem is similar to that for a single-mixture-fraction problem with a single.4CH4 + 0. described below. the following two-fuel system: one inlet of CO.6CO) + 1. November 28.5 moles of O2 are required for each mole of CO.3-2) (14. for example.Modeling Non-Premixed Combustion Select each species in the Defined Species list and enter its stoichiometric coefficient in the Coefficient field. mixed fuel stream (described above). The molar stoichiometric coefficient for O2 would thus be input as (0. one inlet of CH4 . you will need to input the stoichiometry for the composite reaction.1.6 × 0. prePDF will suspend the equilibrium chemistry calculation and will compute the composition based on mixing of the fuel with the composition at the rich limit. A single reaction will be defined: CH4 + CO + 2. Input of Stoichiometry for Fuel Mixtures If your fuel stream consists of more than one species. 2001 .4 × 2) + (0. Input of the rich limit is accomplished using the Solution Parameters panel. Consider.1O2 → CO2 + 0. Two moles of O2 are required for each CH4 and 0. click Apply and close the panel. The molar stoichiometry for each product species would be determined in a similar fashion. for example that your fuel contains 40% CH4 and 60% CO by volume. you can let prePDF compute the composition at the rich limit using equilibrium or you can input (14. When you choose this partial equilibrium approach. Suppose. For mixture fraction values above this limit.3-1) 14-60 c Fluent Inc. The final stoichiometry would then be (0. you can define a rich limit on the mixture fraction when the equilibrium chemistry option is used.5) = 1.2. When you have set the coefficients for all species.1.5O2 → 2CO2 + 2H2 O Input of Stoichiometry for Partial Equilibrium Calculations As described in Section 14.

.8).8: The Solution Parameters Panel in prePDF The solution parameters are as follows: Non-Adiabatic Model contains parameters related to non-adiabatic models c Fluent Inc. laminar flame data) that you want to represent through the input of stoichiometric coefficients.3 User Inputs for the Non-Premixed Equilibrium Model the stoichiometry to be assumed at the rich limit. 2001 14-61 . you should choose to use the equilibrium calculation of the composition at the rich limit unless you have experimental data (e.3. Setup −→ Solution Parameters.14.. November 28. Figure 14. Several of these inputs control the number and distribution of discrete values for which the look-up tables will be computed. These parameters are input using the Solution Parameters panel (Figure 14. Generally..3. Step 8: Define Parameters Used in Creation of the Look-Up Table prePDF requires several inputs that are used in the creation of the lookup tables.g.

you should choose this value to be on the rich side of the stoichiometric value of f . Automatic Distribution enables the automatic discretization of the fuel mixture fraction and its variance. This will 14-62 c Fluent Inc.3. This input is required only if you are modeling a non-adiabatic system. The default value of 31 enthalpy points may be sufficient for your model. In general.Modeling Non-Premixed Combustion Enthalpy Points is the number of discrete values of enthalpy at which the three-dimensional look-up tables will be computed. The automatic discretization is recommended in most cases. this value will also be the number of points used by FLUENT to compute the PDF if you select beta for the Probability Density Function in the Species Model panel (see Section 14.. with more points required in high heat release systems (e. If the center point is defined as 0. This feature optimizes the distribution of the discrete mixture fraction values by clustering them around the peak temperature value. Fuel Mixture Fraction contains parameters related to the fuel mixture fraction: Fuel Mixture Fraction Points is the number of discrete values of f at which the look-up tables will be computed. For a twomixture-fraction model. The requested number of points will be distributed on either side of the center point with more points concentrated near the center point and fewer at the endpoints. hydrogen/oxygen flames). but the calculation will take longer. Distribution Center Point (available only when Automatic Distribution is disabled) determines the distribution of the requested number of discrete values of f . November 28. Generally.5 (the default).g. Increasing the number of points will yield a more accurate PDF shape.3). you should choose the number of enthalpy points to be one and a half to two times the number of mean mixture fraction points considered. or you may want to increase this number (up to a maximum of 45). the values will be distributed uniformly over the range between 0 and 1. The number of points required will depend on the chemical system that you are considering. 2001 .

November 28. in general. but with a longer calculation time. The number of mixture fraction variance points should be roughly one-half the number of mean mixture fraction points requested. 2001 14-63 . The requested number of points will be distributed on either side of the center point with more points concentrated near the center point and fewer at the endpoints. Lower resolution is required because the variation along the fs2 axis is. Secondary Partial Fraction contains parameters related to the (optional) secondary partial fraction: Secondary Partial Fraction Points is the number of discrete values of psec at which the look-up tables will be computed. Mixture Fraction Variance Points is the number of discrete values of fs2 at which the look-up tables will be computed. For a secondary fuel stream. Automatic Distribution enables the automatic discretization of the secondary partial fraction and its variance.5 (the default).8 or below 0. Like Fuel Mixture Fraction Points. Distribution Center Point (available only when Automatic Distribution is disabled) determines the distribution of the requested number of discrete values of psec . This will cre- c Fluent Inc. Determination of the stoichiometric value of f is discussed below.2.14. you should keep this default value. The automatic discretization is recommended in most cases.3) for a two-mixture-fraction model. FLUENT will use the Secondary Partial Fraction Points to compute the PDF if you choose the beta PDF option (see Section 14.3. If the center point is defined as 0.3 User Inputs for the Non-Premixed Equilibrium Model create more points (and hence better resolution and accuracy) in the stoichiometric range and below—where the calculation is most critical. For an oxidant or non-reacting secondary stream. Note that you should not set the center point above 0. you should generally choose this value to be on the rich side of the stoichiometric value of psec . slower than the variation along the f axis of the look-up tables. A larger number of points will give a more accurate shape for the PDF. the values will be distributed uniformly over the range between 0 and 1.

This “partial equilibrium” model is a useful approach in hydrocarbon combustion calculations. The efficiency of partial equilibrium will be especially important when your model is non-adiabatic. November 28.2.0. allowing you to bypass complex equilibrium calculations in the fuel-rich region. 2001 . You can then use Equation 14. When you use a rich limit that is less than 1.2).0. Equilibrium Chemistry Model contains parameters related to the equilibrium chemistry model (see Section 14. Note that you should not set the center point above 0. A value of 1. Fuel Rich Flamability Limit controls the equilibrium calculation for the fuel mixture fraction. If you use a rich limit below 1. Determination of the stoichiometric value of fsec is discussed below.Modeling Non-Premixed Combustion ate more points (and hence better resolution and accuracy) in the stoichiometric range and below—where the calculation is most critical.1.8 or below 0. prePDF will ask if you want to define the reaction stoichiometry at the rich limit or if you would like the program to compute the rich limit composition using equilibrium chemistry: If you choose the automatic calculation. You will not set these if you have chosen the stoichiometry chemistry model or if you have used the empirical definition option for fuel composition. prePDF will determine the composition at the rich limit using the equilibrium 14-64 c Fluent Inc. speeding up the preparation of the look-up tables.1-3 to determine the corresponding value for psec . equilibrium calculations are suspended whenever f or ffuel exceeds the limit.0 for the rich limit implies that equilibrium calculations will be performed over the full range of mixture fraction.

When you input a rich limit that is less than 1. (Note that it is the secondary mixture fraction fsec and not the partial fraction psec that is used here. Secondary Rich Flamability Limit controls the equilibrium calculation for the secondary mixture fraction. as defined by you. you can consider modifying the value to use the “partial equilibrium model. chemical kinetics will prevail under fuel rich conditions. the partial equilibrium model is strongly recommended. When prePDF adjusts the fuel composition and temperature to new equilibrium values. If you do not choose the automatic calculation. 213] have shown that although the fuel lean flame region approximates thermodynamic equilibrium.. Equilibrium Calculations in Fuel Rich Mixtures Experimental studies and reviews [23. For a secondary fuel stream. were not at equilibrium conditions.3 User Inputs for the Non-Premixed Equilibrium Model calculation. in most cases. As described above. November 28. This indicates that the fuel composition and temperature. at f = 1). equilibrium calculations are suspended whenever fsec exceeds the limit. this approach suspends the equilibrium calculations in the rich mixture. differ from your original inputs defining the fuel. If your secondary stream is not a fuel.” A value of 1. above). you must input the molar stoichiometry at the rich limit using the Stoichiometric Coefficients panel (see Step 7. 2001 14-65 . you should be aware that prePDF will perform an equilibrium calculation for the fuel (e.0 for the rich limit implies that equilibrium calculations will be performed over the full range of mixture fraction. Guidelines on how to set the rich limit values are given below. when using prePDF for non-empirically defined fuels. If you are using the full equilibrium approach (rich limit of 1 or empirically defined fuel). The resulting equilibrium fuel composition and temperature will.14. you will receive a warning message: c Fluent Inc.g. Therefore.0. you should keep the default value of 1.) See the description of the Fuel Rich Flamability Limit above for details.

(This enthalpy is the same as that used in the prePDF equilibrium calculation. you should use your original prePDF input of fuel inlet temperature when you define a gas-phase fuel inlet in FLUENT. The new equilibrium fuel temperature and composition define the fuel density at gas-phase fuel inlet boundaries in FLUENT. you can perform an adiabatic calculation at each temperature to determine the equilibrium density. If your fuel inlet temperature is equal to the temperature you input in the Operating Conditions panel in prePDF. FLUENT uses this original. If you have multiple fuel inlets at different inlet temperatures. This equilibrium density should be used to compute the appropriate inlet velocity. 14-66 c Fluent Inc. In non-adiabatic systems. non-equilibrium fuel temperature to compute the inlet fuel enthalpy. the modified equilibrium fuel temperature and composition do not impact your inputs in FLUENT. 2001 . you should examine the density on the adiabatic enthalpy slice. and density at the fuel inlet. composition.) Based on this inlet enthalpy. You can determine the equilibrium fuel density using the VIEW-ALPHA/DENSITY text command in prePDF at the final discrete F-MEAN point (f = 1). ! Although prePDF will compute a new equilibrium temperature for the fuel. as follows. the density you should use is that on the enthalpy slice corresponding to your fuel inlet temperature. preserving the desired mass flow rate of the fuel. This information is important because it impacts how you will define gaseous fuel inlet boundary conditions in FLUENT.Modeling Non-Premixed Combustion The purpose of this warning is to alert you that the fuel inlet temperature and composition have been modified to new equilibrium values. FLUENT will determine the equilibrium temperature. If you are modeling a liquid or coal fuel using the discrete phase model. November 28.

435.1-10).2 (Equation 14.3-4) To compute the stoichiometric mixture fraction. the reaction is CH3 OH + 1. Alternately. Generally. can be computed from the air-to-fuel mass ratio. r. The maximum temperature will occur near the stoichiometric mixture fraction.76N2 ) → (φ + r) Products (14. mixture fraction predicted by prePDF for your adiabatic system. The reaction becomes φ CH3 OH + r(O2 + 3.0. the stoichiometric mixture fraction (φ = 1.76N2 ) → CO2 + 2H2 O + 5. first write the reaction on a mass basis.14.64N2 (14. is c Fluent Inc. Using Equation 14.5(O2 + 3. you should choose the rich limit to be equal to 1. taken at φ = 2.0fs (14.5 to 2 times the stoichiometric mixture fraction: frich ≈ 2. as described in Section 14. r. The combustion of methanol in air provides an example of how you can compute the stoichiometric mixture fraction.3-3) The stoichiometric mixture fraction.1. and the equivalence ratio. 2001 14-67 .1-10.3 User Inputs for the Non-Premixed Equilibrium Model Determining the Stoichiometric and Rich Limit Values of Mixture Fraction Determination of the rich limit mixture fraction is an important part of your inputs in the Solution Parameters panel. in turn. in terms of the stoichiometric air-to-fuel ratio. you can estimate the stoichiometric mixture fraction by examining the instantaneous temperature vs.3-5) where r = 6.134 φ+r 7.435 (14. November 28.3-6) and the fuel rich mixture fraction.0) is then fs = φ 1 = = 0. Written in terms of molar stoichiometry. φ.

If it is a second fuel. 14-68 c Fluent Inc.435 (14. Rich Limit Values for Secondary Streams If the secondary stream is an oxidizer or an inert. for example. since the secondary rich limit is defined in terms of secondary mixture fraction.6CH4 +0. a fuel-air system in which the fuel is comprised of 60% CH4 and 40% CO: (0.3-4 simply taking on a more general form.. fsec (not secondary partial fraction. you should save your inputs to an “input” file: File −→ Write −→ Input.. with Equation 14.237 8. the rich limit for the secondary stream should be set to 1. Consider.Modeling Non-Premixed Combustion frich = 2 = 0. November 28.3-8) After balancing this equation and solving for z. you can compute the airto-fuel mass ratio and then compute the stoichiometric mixture fraction as described above. the single fuel system analysis above applies. but they cannot be transferred between all machine types.76N2 ) → xCO2 +yH2 O+3. This file contains all of your inputs defining the reaction system in prePDF. You can read and edit a formatted file. Step 9: Save Your Inputs When all of the preceding procedures are complete. 2001 .3-7) Extension of this exercise to a fuel consisting of a mixture of hydrocarbons is straightforward.76zN2 (14. You will have the option to save either a binary (unformatted) file or a formatted (ASCII. Binary files take up less space and can be read and written by prePDF more quickly. or text) file. psec ). but it will require more storage space than the same file in binary format.4CO)+z(O2 +3.

2001 14-69 . prePDF will calculate the physical properties using Equation 14. you can initiate the computation of the look-up tables by prePDF: Calculate −→PDF Table The computations performed in prePDF for a single-mixture-fraction calculation culminate in the discrete integration of Equation 14.3 User Inputs for the Non-Premixed Equilibrium Model Step 10: Compute the Look-Up Tables After saving your inputs.1-17 (or 14. sample output is shown for an adiabatic.1.9 (or Figure 14.1-28 or its adiabatic equivalent.1.10). These computations may take only a few moments for simple systems or they may require up to an hour for a complex system (e.14. single-mixturefraction calculation: c Fluent Inc. non-adiabatic systems with 10 or more species).g. For a twomixture-fraction calculation. prePDF reports progress as the calculation proceeds.1-26) as represented in Figure 14. November 28.. Below.

5.ADIABATIC CALCULATION. F-MEAN = 0.040 .3 (or Figure 14.040 21 354 T(K) = 1053... . F-MEAN = 0...04 F-VAR = . . F-MEAN = 0.. .040 360 15 T(K) = 467.96 F-VAR = . These look-up tables can be plotted using the graphics tools available in prePDF.96 F-VAR = .040 20 355 T(K) = 1053. Note that in non-adiabatic calculations. F-MEAN = 0. The resulting look-up tables take the form illustrated in Figure 14... November 28.. 2001 . (*).04 F-VAR = . F-MEAN = 0.036 19 356 T(K) = 1053.... F-MEAN = 0. 356 19 T(K) = 467.2.. F-MEAN = 0.INITIALIZING AT ADIABATIC ENTHALPY LINE . F-MEAN = 0.96 F-VAR = .04 F-VAR = .... POINTS TO-GO EQUILIBRIUM DELTA-PDF 0 375 16 359 T(K) = 2004..040 357 18 T(K) = 467.04 F-VAR = .CALCULATION SUCCEEDED After completing the equilibrium calculation at the specified number of mixture fraction points..96 F-VAR = . F-MEAN = 0. the report includes information on the enthalpy point currently considered: 14-70 c Fluent Inc.000 17 358 T(K) = 1386.. as described below in Step 12......04 F-VAR = ... for non-adiabatic systems)..04 F-VAR = ....040 359 16 T(K) = 467... F-MEAN = 0.018 18 357 T(K) = 1108.040 358 17 T(K) = 467. . F-MEAN = 0... prePDF reports that the calculation succeeded...040 .96 F-VAR = .2...Modeling Non-Premixed Combustion (*).

For a two-mixture-fraction calculation..000 0........ 3 722 T(K) = 1622..ADIABATIC CALCULATION POINTS TO-GO EQUILIBRIUM 0 725 1 724 T(K) = 600.000 0.000 11 15364 11 T(K) = 1391.. 2 723 T(K) = 1134...045 0.....NON-ADIABATIC CALCULATION..000 You may notice that non-adiabatic calculations terminate before the tabulated number of points under TO-GO is zero.000 0. This is simply because the final calculations.000 9 15366 9 T(K) = 334...000 14 15361 14 T(K) = 2792. 2001 . F-MEAN = 0. F-MEAN = 0. PROGRESS-VARIABLES F-FUEL F-FUEL F-FUEL F-FUEL F-FUEL F-FUEL F-FUEL F-FUEL F-FUEL = = = = = = = = = 0...00 F-VAR = ... 5 720 T(K) = 2357.029 0...INITIALIZING AT ADIABATIC ENTHALPY .121 0. F-MEAN = 0..000 15 15360 15 T(K) = 3243..00 F-VAR = .143 The resulting look-up tables take the form illustrated in Figure 14..081 0...000 0. do not include multiple variance points.000 12 15363 12 T(K) = 1869... F-MEAN = 0....00 F-VAR = . F-MEAN = 0... F-MEAN = 0.000 10 15365 10 T(K) = 888.. prePDF will print the following information during the calculation: (*)..000 0.. November 28.00 F-VAR = .. 8 717 T(K) = 1690.. 6 719 T(K) = 2216.2.00 F-VAR = . 9 716 T(K) = 1432.... POINTS TO-GO H-POINT EQUILIBRIUM DELTA-PDF 0 15375 8 15367 8 T(K) = 298.. 7 718 T(K) = 1954...000 0.100 0.000 P-SECND P-SECND P-SECND P-SECND P-SECND P-SECND P-SECND P-SECND P-SECND = = = = = = = = = 0.4 (or 14-71 c Fluent Inc.062 0.000 0.000 0.00 F-VAR = .00 F-VAR = . F-MEAN = 0.3 User Inputs for the Non-Premixed Equilibrium Model (*). F-MEAN = 0.0....014 0...000 13 15362 13 T(K) = 2334..14.000 0.INITIALIZING ENTHALPY AT TEMPERATURE LIMITS .. 4 721 T(K) = 2064. at mixture fraction equal to 1. / SECONDARY STREAM....00 F-VAR = ..

Simplify your model of the reacting system. for non-adiabatic systems). Using the adiabatic results. You might also simplify the non-adiabatic calculation by a better choice of the rich cut-off limit. • Try reducing the number of species considered. Additional stability issues may arise for solid or heavy liquid fuels that have been defined using the empirical fuel approach. and adjust the mixture fraction center point to capture the adiabatic temperature curve more adequately. You may be able to eliminate any difficulties that you encounter using one of the following techniques: • Try the calculation as an adiabatic system. Stability Issues in prePDF Complex chemistry and non-adiabatic effects may make the equilibrium calculation more time-consuming and difficult. This information can be obtained by a simple review of the lookup tables generated by the adiabatic calculation. For a non-adiabatic calculation. In some instances the equilibrium calculation may even fail. 2001 . You may find that 14-72 c Fluent Inc. you can determine the maximum temperature expected and correct this important input to the nonadiabatic case. and eliminate those that are unimportant.2. the current enthalpy point will be shown as in the example output listed above for the non-adiabatic single-mixturefraction calculation. You can determine which species are important to the reacting system. as described below. be sure that you are including basic hydrocarbons such as CH4 in the system. November 28. If your system includes heavy hydrocarbons. as described in Step 8. Selecting an appropriate temperature range and an appropriate list of chemical species to include will greatly simplify the non-adiabatic calculation.Modeling Non-Premixed Combustion Figure 14. These look-up tables can be plotted using the graphics tools available in prePDF. Adiabatic system calculations are generally quite straightforward and can provide valuable insight into the optimal inputs to the non-adiabatic calculation.6.

! Be sure to save a PDF file for the appropriate solver. you may need to raise the heating value of the fuel until prePDF produces acceptable results. in Step 12.2. This indicates that strong endothermic reactions are taking place and the mixture is not able to sustain them. or text) or binary (unformatted). Step 11: Save the Look-Up Tables The look-up tables computed by prePDF are stored in a file that you will read into FLUENT. FLUENT will use the tables to extract the species.) c Fluent Inc. In this situation. November 28. and temperature fields from the mixture fraction field that it predicts as part of the flow-field calculation..3. density. you can maintain the desired heating value in your FLUENT simulation. The file can be saved as formatted (ASCII. 2001 14-73 . for either FLUENT 4 or FLUENT 6. This is accomplished by defining the difference between the desired and the adjusted heating values as latent heat (in the case of combusting solid fuel) or heat of pyrolysis (in the case of liquid fuel). you can read it back into prePDF at a later date if you want to examine the look-up tables using the graphics tools described below. Informational Messages and Errors Reported During the prePDF Calculation prePDF may report a variety of error messages or informational reports as it computes the equilibrium chemistry and generates the look-up tables. In addition to reading the PDF file into FLUENT for the flow analysis. Provided that your fuel will be treated as a liquid or solid (coal) fuel. The look-up tables must be saved before you exit from prePDF.3 User Inputs for the Non-Premixed Equilibrium Model for rich fuel mixtures the equilibrium calculation produces very low temperatures and eventually fails. (All types of PDF files can be read back into prePDF. File −→ Write −→ PDF..14. These messages are detailed in Section 14.

1.) 14-74 c Fluent Inc.1-22. Display −→Beta PDF. 2001 .. for which the PDFs will be calculated in FLUENT. Figure 14. Reviewing the Beta PDF Shape You can plot the shape of the beta PDF using the Beta-Pdf panel (Figure 14.9)..7 illustrates two of the many forms that the beta PDF shape may take.9: The Beta-Pdf Panel in prePDF This utility simply plots the function.3.3. you can plot them even when you are working on a two-mixture-fraction problem. Note that none of your inputs in prePDF will change the beta PDF shape for a given pair of f and f 2 . Figure 14.Modeling Non-Premixed Combustion Step 12: Graphics and Alphanumeric Reports in prePDF prePDF supplies a number of utilities that allow you to examine the result of the look-up table computations. for any value of f (Mean Mixture Fraction) and f 2 (Mixture Fraction Variance) that you define in the panel. (Since the β PDF plots are just for general informational purposes. Equation 14. November 28.

11 and 14. November 28. To write an XY plot file containing property data.3.12 show instantaneous values derived for a very simple hydrocarbon system. you will be asked to select the property to be written and specify a name for the file: c Fluent Inc.3.3. the peak temperature expected. or enthalpy as the variable to be plotted using the Plot Variable drop-down list. density.. and the most important species in the system.3. For adiabatic systems. Display −→Property Curves.10: The Adiabatic Property Curves Panel in prePDF You can select temperature. Figure 14.10).3 User Inputs for the Non-Premixed Equilibrium Model Reviewing Instantaneous Values in Adiabatic Single-Mixture-Fraction Systems You can plot the variation of instantaneous species concentration. density. you can also write property data to a file in the format used by the XY plotter in FLUENT. Figures 14. use the WRITE-XY-FILE text command in prePDF: VIEW-GRAPHICS −→ PROPERTY-CURVES −→WRITE-XY-FILE When you select this command.14. 2001 14-75 . The resulting displays show how these quantities vary with mixture fraction and can be used to determine the stoichiometric value of mixture fraction.. species. or temperature with the instantaneous mixture fraction using the Property Curves panel (Figure 14.

00E-01 0.00E-01 4. Figure 14.00E+00 2.00 Fluent Inc.00E-01 1.28E+03 2.12: Instantaneous Temperature Derived From the Equilibrium Chemistry Calculation 14-76 c Fluent Inc.00E-01 6.00E-01 8.00E+00 CH4 O2 CO2 H2O N2 CO H2 8. 2001 .97E+03 1.3.00E-01 6.11: Instantaneous Species Mole Fractions Derived From the Equilibrium Chemistry Calculation KEY 3.00E-01 M o l e F r a c t i o n 6.Modeling Non-Premixed Combustion KEY 1. Figure 14.3.00E-01 1.00E+00 0.00E+00 Mixture Fraction F CHEMICAL EQUILIBRIUM INSTANTANEOUS SPECIES COMPOSITION prePDF V4.00E+00 2.00 Fluent Inc.00E-01 4.00E-01 4. November 28.00E-01 2.00E+00 0.56E+02 0.31E+03 6.62E+03 T e m p e r a t u r e 1.00E-01 8.00E+00 Mixture Fraction F CHEMICAL EQUILIBRIUM INSTANTANEOUS TEMPERATURE (KELVIN) prePDF V4.

14.3 User Inputs for the Non-Premixed Equilibrium Model

COMMANDS AVAILABLE FROM PROPERTY-CURVES: PLOT WRITE-XY-FILE QUIT (PROPERTY-CURVES)wxy COMMANDS AVAILABLE FROM WRITE-XY-FILE: TEMPERATURE DENSITY SPECIES QUIT (WRITE-XY-FILE)te ENTER NAME OF XY PLOT FILE (S)- DEFAULT- sample.xy

ENTHALPY

Later, during your FLUENT session, you can read and plot this data using the File XY Plot panel. Plot −→File... Reviewing Instantaneous Values in Adiabatic Two-Mixture-Fraction Systems If your problem includes a secondary stream, in addition to choosing the variable to be plotted, you must also specify a constant value of the fuel mixture fraction or the secondary partial fraction at which the property curve should be drawn. Choose either fraction under Constant Value of and specify its Value. The selected variable will be plotted as a function of the fraction that is not held constant. In Figure 14.3.13, the secondary partial fraction is held constant at 0.05, and the plot shows how temperature varies with fuel mixture fraction. Reviewing Instantaneous Values in Non-Adiabatic Systems If your single-mixture-fraction system is non-adiabatic, you can still review the variation of instantaneous scalar values with the instantaneous mixture fraction. In the non-adiabatic case, because the instantaneous results depend on the mean enthalpy value, you will specify the mean mixture fraction, its variance, and the mean enthalpy value at which the variable will be displayed. The Property Curves panel (Figure 14.3.14)

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KEY
3.28E+03

2.62E+03

T e m p e r a t u r e

1.97E+03

1.31E+03

6.56E+02

0.00E+00

0.00E+00

2.00E-01

4.00E-01

6.00E-01

8.00E-01

1.00E+00

F Fuel CONSTANT SECONDARY PARTIAL FRACTION 0.050
prePDF V4.00

INSTANTANEOUS TEMPERATURE (KELVIN)

Fluent Inc.

Figure 14.3.13: Instantaneous Temperature Plotted for a Two-MixtureFraction Case

contains the fields required to input these parameters in non-adiabatic systems. Display −→Property Curves... Select temperature, density, species mass fraction, or enthalpy as the variable to be plotted using the Plot Variable drop-down list. Then enter the Mean Mixture Fraction, Mixture Fraction Variance, and Mean Enthalpy at which to display the selected variable. Click Display to generate the graphical display.

! Note that you cannot plot instantaneous property curves for a nonadiabatic two-mixture-fraction case. You will instead plot the look-up tables of instantaneous values using the Nonadiabatic-Table panel.

! Note also the following important difference in the Property Curves display for adiabatic and non-adiabatic cases. For adiabatic cases, the instantaneous property curves correspond to the values of the look-up tables at fs2 = 0. In non-adiabatic systems, however, the property curves

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14.3 User Inputs for the Non-Premixed Equilibrium Model

Figure 14.3.14: The Non-Adiabatic Property Curves Panel in prePDF

represent only the intermediate values of the properties prior to the PDF integrations, and therefore do not correspond to any of the values in the PDF look-up tables. In order to examine the values stored in the lookup tables for a non-adiabatic case you should use the Nonadiabatic-Table panel. Reviewing the 2D Look-Up Tables Computed by prePDF for a Single Mixture Fraction You can use either graphics or alphanumerics to display the 2D PDF look-up tables generated for single-mixture-fraction adiabatic systems. To plot the tables, use the Pdf-Table panel (Figure 14.3.15). Display −→PDF Table... Using the Plot Variable drop-down list, you can display the look-up table for temperature, density, or any individual species fraction (defined in the Species Selection panel that appears when you choose SPECIES). Figure 14.3.16 illustrates the look-up table generated for temperature in a simple hydrocarbon combustion model. Similarly, you can use the VIEW-ALPHA command, available in the text interface, to display the

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5E+03 1.5E+03 1.8E+03 2.5E+03 1. 2001 .5E+03 1.5E+03 5 1.6E+03 3 1.8E+03 2.5E+03 12 1.8E+03 3 1.5E+03 1.5E+03 13 1.5E+03 1.4E+03 1.5E+03 1.7E+03 1.9E+03 2.15: The Pdf-Table Panel in prePDF look-up table in tabular form at each point in the discrete mean/variance matrix: MAIN −→ VIEW-ALPHA VIEW ALPHA: TEMPERATURE (K) F-VAR F-MEAN= 1 2 15 1.5E+03 .5E+03 14 1.5E+03 1.5E+03 1.5E+03 1.6E+03 2 1. and excessive resolution will lead to unnecessarily slow calculation times in FLUENT.5E+03 1.5E+03 1.5E+03 1.7E+03 Reviewing the 2D Look-Up Tables Computed by prePDF for Two Mixture Fractions ! It is important for you to view your temperature and species tables in prePDF to ensure that they are adequately but not excessively resolved.5E+03 1. .1E+03 1.8E+03 1.3.5E+03 4 1. 14-80 c Fluent Inc.1E+03 2.5E+03 1.7E+03 1.5E+03 1.5E+03 1.0E+03 2.5E+03 1.5E+03 1.7E+03 1 1.5E+03 1. 4 1.7E+03 1. November 28. Inadequate resolution will lead to inaccuracies.5E+03 1.5E+03 11 1.Modeling Non-Premixed Combustion Figure 14.5E+03 1.

00E-01 0.00E-02 1.00E+00 F-MEAN PDF TABLE .00E-01 4.0E+02 0.50E-01 1.00E-01 6.00E+00 2.5E+03 2. Adiabatic System) c Fluent Inc. November 28.1E+03 1.16: Two-Dimensional Look-Up Table for Temperature Generated by prePDF for a Simple Hydrocarbon System (Single-MixtureFraction.9E+03 T E M P E R A T U R E K 1.14.0E+02 5.CHEMICAL EQUILIBRIUM MEAN FLAME TEMPERATURE prePDF V4.3 User Inputs for the Non-Premixed Equilibrium Model 2.00E-01 8. 2001 14-81 .3.3E+03 1.00E+00 1.00E-01 2.00 Fluent Inc.50E-01 SCALED-F-VARIANCE 7. Figure 14.00E-01 3.

366E+03 14-82 c Fluent Inc.357E+03 2.267E+03 2.696E+03 4 1.145E+03 5 1.032E+03 2.043E+03 2 1.180E+03 3 1.225E+03 2.17: The Property-Table Panel You will use this panel exactly as described above for the Pdf-Table panel.216E+03 2.357E+03 2.Modeling Non-Premixed Combustion You can use either graphics or alphanumerics to display the 2D lookup tables of instantaneous properties generated for two-mixture-fraction adiabatic systems.593E+03 1.3. November 28.339E+03 3 1.000E+02 1.279E+03 2. but the report will list the ffuel . To plot the tables.263E+03 4 2.836E+03 2...055E+03 2. Figure 14.631E+03 1. Alphanumeric reports are generated in the same way as for single-mixturefraction calculations.020E+03 5 2.273E+03 1. use the Property-Table panel: Display −→Property Table. psec points instead of the mean/variance matrix.630E+03 1 6. 2001 .638E+03 1.064E+03 2.773E+03 6 2.824E+03 2.339E+03 2.134E+03 1. VIEW ALPHA: TEMPERATURE (K) P-SEC F-FUEL= 1 2 7 1.059E+03 2.954E+03 1. but the resulting plot will show the selected variable as a function of instantaneous fuel mixture fraction and secondary partial fraction (instead of as a function of mean fuel mixture fraction and variance).420E+03 1.071E+03 1.845E+03 2.442E+03 1.622E+03 2.

mixture fraction variance. The graphical display begins with the Nonadiabatic-Table panel (Figure 14. and mean enthalpy.3.. Next.18: The Nonadiabatic-Table Panel in prePDF In this panel. click the Slice. 14-83 c Fluent Inc. when you ask to display the look-up tables in alphanumerics or graphics. If you choose the latter approach.. you will be displaying them slice-by-slice.14.18). Figure 14.. and species concentrations as a function of three quantities: mean mixture fraction. 2001 . button to select the discretization index slice that you want. you must define how the three-dimensional array of data points available in the look-up table are to be sliced: which discrete independent variable (either f or H ∗ ) is to be held constant and whether the constant value is to be selected as a numerical value (choose Value as the Plot type) or by discretization index (choose Slice as the Plot type). you can select the variable to be plotted in the Plot Variable drop-down list.3 User Inputs for the Non-Premixed Equilibrium Model Reviewing the 3D Look-Up Tables for Single-Mixture-Fraction Non-Adiabatic Systems The look-up tables generated for single-mixture-fraction non-adiabatic systems contain the mean temperature. November 28.3. Consequently. density. Display −→ Nonadiabatic-Table..

select the Value option under Plot type in the Nonadiabatic-Table panel. select which discretized variable is to be constant (Enthalpy or F-Mean) and then pick the Slice # (discretization index). a look-up table generated at the tenth discrete value of mean enthalpy has been requested. November 28. When this is the case. you can select a slice of the 3D table that corresponds to: • constant value of mean enthalpy (Enthalpy Values and Constant Enthalpy options) 14-84 c Fluent Inc.21). To generate the plot. A sample plot is shown in Figure 14.2. each slice actually corresponds to a normalized heat loss or gain. click Apply and close the Slice panel. click the Value. button to open the Lookup Points panel (Figure 14. As discussed in Section 14. in the panel in Figure 14.3. In this panel.3. you may want to define a slice of the 3D look-up table based on a specific value of one of the independent quantities.20. The enthalpy slice index corresponding to the adiabatic case is displayed in the Adiabatic Slice # field. and then click Display in the Nonadiabatic-Table panel. 2001 ..19.3. For example.Modeling Non-Premixed Combustion Figure 14. To set the slice.3.19: The Slice Panel in prePDF In the Slice panel (Figure 14..3.19). Alternately.

0 (the default) implies that the plot will use the same number of discrete points that c Fluent Inc. When the adiabatic enthalpy option is selected. prePDF uses this information to construct the adiabatic relationship between enthalpy and mixture fraction that is used to slice the table.00E+00 F-MEAN MEAN ENTHALPY SLICE NUMBER 23 MEAN FLAME TEMPERATURE FROM 3D-PDF-TABLE prePDF V4. as it allows you to generate adiabatic (2D) look-up tables for various combinations of fuel and oxidizer inlet temperatures from your 3D look-up table generated for the non-adiabatic system.0E+03 T E M P E R A T U R E K 1. you must supply the Fuel and Oxidiser Inlet Temperature instead of the fixed value. The adiabatic enthalpy option is very useful.00E-01 8. November 28.20: Display of a Single Slice of the Three-Dimensional LookUp Table in a Non-Adiabatic System (Single Mixture Fraction) • constant value of mean mixture fraction (Constant F-Mean Value) • adiabatic enthalpy (Enthalpy Values and Adiabatic Relationship options) In addition.50E-01 SCALED-F-VARIANCE 7.00E-01 0.3. A refinement factor of 1.4E+03 2.00E-01 2. 2001 14-85 .1E+03 1.00E-02 1.00E-01 3. you can set the Refinement Factor.00E+00 2.0E+02 0.3 User Inputs for the Non-Premixed Equilibrium Model 2.14.00E-01 4.00E+00 1.50E-01 1. which determines the resolution of the plotted curve.00 Fluent Inc.00E-01 6. Figure 14. Finally.2E+02 5.6E+03 2. you supply the physical value of the selected quantity in the Value field.

yielding a smoother plot but requiring some time to compute. Reviewing the 3D Look-Up Tables for Two-Mixture-Fraction Non-Adiabatic Systems The look-up tables generated for two-mixture-fraction non-adiabatic systems contain the instantaneous temperature.3. Increasing this factor will cause prePDF to compute and display additional data points.21: The Lookup Points Panel in prePDF you requested in the Solution Parameters panel. November 28. 2001 .Modeling Non-Premixed Combustion Figure 14. and then click Display in the Nonadiabatic-Table panel. click Apply and close the Lookup Points panel. To generate the plot. and species concentrations as a function of three instantaneous quantities: fuel mixture 14-86 c Fluent Inc. density.

3.14. As for the singlemixture-fraction case described above. are detailed here. and enthalpy. you will use the NonadiabaticTable panel to display the look-up table. the calculation of the look-up tables. ENTHALPY CURVE GENERATION FAILED From: Graphics c Fluent Inc. The procedure is exactly the same as that described above.2 Informational Messages and Errors Reported by prePDF The following messages may be issued by prePDF during the case setup. The source of the message and the action required by you. BOTTOM TEMPERATURE TOO HIGH From: Solver Cause: The minimum temperature defined for the non-adiabatic calculation is higher than the inlet temperatures. Action: Typing N will cause the solver to abort to the main menu and all previous equilibrium iterations will be lost. Typing Y or RETURN will cause the calculations to continue. Action: Correct the minimum temperature value. if any.3 User Inputs for the Non-Premixed Equilibrium Model fraction. or postprocessing. CALCULATIONS INTERRUPTED CONTINUE ? (ELSE RETURN TO MAIN MENU) From: Solver Cause: Ctrl-C has been pressed. secondary partial fraction. except that you can choose only enthalpy slices or values on which to display the look-up table. 2001 14-87 . November 28. 14.

S. Action: Decrease the enthalpy value for the property curve plot. O. and N in the species list. ENTHALPY HIGHER THAN ENTHALPY CEILING From: Graphics Cause: For the non-adiabatic single-mixture-fraction case the enthalpy input for the calculation of the instantaneous property curves is too high. S. 2001 . H. Action: Increase the enthalpy value for the property curve plot. ERROR: NO CARBON DIOXIDE SPECIES EXISTS 14-88 c Fluent Inc. prePDF was unable to construct the instantaneous enthalpy curve required for the calculation of the instantaneous property curves.Modeling Non-Premixed Combustion Cause: For the non-adiabatic single-mixture-fraction case. Action: Modify your input of mixture fraction. Elements allowed are C. and N. November 28. variance. Action: Add the elements C. H. O. ENTHALPY LOWER THAN ENTHALPY FLOOR From: Graphics Cause: For the non-adiabatic single-mixture-fraction case the enthalpy input for the calculation of the instantaneous property curves is too low. ERROR: NO ATOMS EXIST TO DEFINE THE EMPIRICAL STREAM From: Setup Cause: The empirical fuel stream option has been selected but no elements have been defined from which to construct the fuel. or enthalpy for the property curve plot.

14.3 User Inputs for the Non-Premixed Equilibrium Model

From: Setup Cause: The empirical fuel stream option has been selected but CO2 species has not been defined. CO2 is needed to calculate the heat of formation of the empirical fuel from its heating value Action: Add CO2 in the species list.
ERROR: NO WATER VAPOR SPECIES EXISTS

From: Setup Cause: The empirical fuel stream option has been selected but H2 O species has not been defined. H2 O is needed to calculate the heat of formation of the empirical fuel from its heating value. Action: Add H2 O in the species list.
ERROR OPENING TEMPORARY LINKING FILE

From: Files or Setup Cause: prePDF was unable to open the file DBLINK used for temporary storage of thermodynamic data. Action: Make sure you have write permission in the working directory.
ERROR WRITING TEMPORARY LINKING FILE

From: Files or Setup Cause: prePDF was unable to write the file DBLINK used for temporary storage of thermodynamic data. Action: Make sure there is space on the disk.
FAULT AT STOICHIOMETRIC REACTION CALCULATION FOR F-MEAN = xx

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From: Solver Cause: This message may appear for one of the following reasons: • the temperature limits are not sufficient • the stoichiometry defined is incorrect. • the rich flammability limit with the automatic stoichiometry calculation has been used and the value of rich flammability limit has been set too low. Action: Check inputs of temperature limits. Check inputs of stoichiometry. Check the setting of rich flammability limit.
INCORRECT STOICHIOMETRY DEFINED

From: Solver Cause: The stoichiometry defined does not satisfy the element balance. Action: Check inputs of stoichiometry.
SETTING UP DATA BASE LINK FILE FAILED

From: Files or Setup Cause: prePDF was unable to access the thermodynamic properties database. Action: Make sure the instructions for installation of prePDF have been followed and all the environment variables are set correctly.
TOP TEMPERATURE TOO LOW

From: Solver Cause: The maximum temperature defined for the non-adiabatic calculation is lower than the adiabatic flame temperature for this mixture. 14-90

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14.3 User Inputs for the Non-Premixed Equilibrium Model

Action: Increase the maximum temperature limit. It is recommended that this is set at Tadiabatic + 100 K. The adiabatic flame temperature Tadiabatic can be calculated by performing an adiabatic calculation and reviewing the instantaneous temperature vs. mixture fraction curves predicted by prePDF.
UNABLE TO CALCULATE COMPOSITION AT F-MEAN xx AND TEMPERATURE xxxx K

From: Solver Cause: The equilibrium calculation has failed. This may happen for the following reasons: • The species list defined is not adequate. • The mixture is liquid for the conditions the equilibrium solver has entered. Action: Try using better temperature limits. Experiment with the species list, using an adiabatic calculation, adding or removing species based on the amount formed over the mixture fraction range. Try moving the rich flammability limit closer to the stoichiometric mixture fraction.
UNABLE TO CALCULATE ENTHALPY CURVE AT I-FMEAN = xx J-FVAR = xx K-ENTH = xx

From: Solver Cause: For the non-adiabatic calculation, prePDF was unable to construct the instantaneous enthalpy curve required for the PDF calculation. Action: This message should not appear. Contact Fluent customer support.

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details are provided regarding the problem definition and calculation procedures you follow in FLUENT. compute the PDFs for the fuel and secondary streams. and individual chemical species in the look-up tables. FLUENT will then look up the instantaneous values for temperature.1. and species. In this section. 2001 . Two-Mixture-Fraction Approach When a secondary stream is included. FLUENT will obtain the implied values of temperature and individual chemical species mass fractions from the look-up tables. density. Below. In FLUENT. FLUENT will solve transport equations for the mean secondary partial fraction (psec ) and its variance in addition to the mean fuel mixture fraction and its variance.3. and calculate the mean values for temperature. when you have completed the calculation of the mixture fraction/PDF look-up tables in prePDF. Note that in order to avoid both inaccuracies and unnecessarily slow calculation times. 14-92 c Fluent Inc. it is important for you to view your temperature and species tables in prePDF to ensure that they are adequately but not excessively resolved.3.and two-mixture-fraction problems. November 28.d if the system is based on laminar flamelets). you will solve the flow field and predict the spatial distribution of f and f 2 (and H ∗ if the system is non-adiabatic or χst. Note that your FLUENT case file must always meet the restrictions listed for the non-premixed modeling approach in Section 14. you are ready to begin your reacting flow simulation in FLUENT. Single-Mixture-Fraction Approach For a single-mixture-fraction system.Modeling Non-Premixed Combustion 14. an overview of each approach is provided. density.3 Non-Premixed Model Input and Solution Procedures in FLUENT The non-premixed model setup and solution procedure in FLUENT differs slightly for single.

14. for important information about PDF files created by previous versions of prePDF. For example.13... that the decision to include non-adiabatic c Fluent Inc.1. these property inputs will be ignored. November 28.1.3 and illustrated in Figures 14. Define −→ Models −→Viscous.3 User Inputs for the Non-Premixed Equilibrium Model Step 1: Start FLUENT and Read a Grid File Start your FLUENT session in the usual way.. however..1.11 illustrates the types of problems that must be treated as non-adiabatic. The number and types of inlets in your model must meet the constraints of the non-premixed modeling approach. if the case file includes species that differ from those included in the PDF file created by prePDF.1. Figure 14. If the case file contains property descriptions that conflict with the property data in the chemical database.. Note. FLUENT will alert you when the non-premixed model is turned on and it will turn off those incompatible models. Step 2: Activate the Non-Premixed Combustion Model Preliminaries Before turning on the non-premixed combustion model. as discussed in Section 14. and 14. below. these species will be disabled.. 2001 14-93 . and then read in a grid file.14.1. as described in Section 1. if required). you must enable turbulence calculations in the Viscous Model panel. Define −→ Models −→Energy. If your model is non-adiabatic. ! See Step 2.12. Define −→ Models −→Radiation. Starting a Non-Premixed Calculation From a Previous Case File You can read a previously defined FLUENT case file as a starting point for your non-premixed combustion modeling. 14.5. you should also enable heat transfer (and radiation. If this case file contains inputs that are incompatible with the current non-premixed combustion model.

(The PDF file is the file you saved using the File/Write/PDF.. prompting you for the name of the PDF file containing the look-up tables created in prePDF. 2001 .g. a Select File dialog box will immediately appear. Figure 14.. menu item in prePDF after computing the look-up tables. setting of boundary conditions or properties) you should turn on the non-premixed combustion model. Define −→ Models −→Species.22: The Species Model Panel in FLUENT Select Non-Premixed Combustion under the Model heading.Modeling Non-Premixed Combustion effects is made in prePDF. because activating this model will impact how other inputs are requested during your subsequent work. When you click OK in the Species Model panel. November 28... FLUENT will turn off the energy equation if your prePDF inputs are for an adiabatic system. The non-premixed combustion model is enabled in the Species Model panel.3.) FLUENT will indicate that it has successfully read the specified PDF file: 14-94 c Fluent Inc. Enabling Non-Premixed Combustion Before any other modeling inputs (e..

.3. the non-premixed combustion model is available only when turbulence modeling is active.5.3 User Inputs for the Non-Premixed Equilibrium Model Reading "/home/mydirectory/adiabatic. 2001 14-95 . When the non-premixed combustion model is active. If you have prePDF 1 files. you will specify compressible flow (ideal-gas. If you are modeling a non-adiabatic system and you wish to include the effects of compressibility. it cannot be used with the coupled solvers. temperature. you can enable compressibility effects only in the Species Model panel. etc. After you read in the PDF file. boussinesq.pdf". In these versions of prePDF. read the input file into prePDF 4. For other models. As noted in Section 14. and save a new PDF file to be read into FLUENT.) in the Materials panel. FLUENT will inform you that some material properties have changed. recalculate the look-up tables. You can accept this information. You can read in an altered PDF file at any time by using the File/Read/Pdf. you will be updating properties later on.. menu item.. species mass fraction.23) and turn on Compressibility Effects under PDF Options. but it is recommended that you recalculate the look-up tables in prePDF 4. the mixture fraction variance was not scaled to its c Fluent Inc. Using PDF Files Created by Previous Releases of prePDF PDF files created by prePDF 1 cannot be read into FLUENT or into prePDF 4 (the current version). November 28.14. re-open the Species Model panel (Figure 14. Done. prePDF 1 input files that were created for coal combustion systems must be modified before computing the PDF look-up tables in prePDF 4. and enthalpy from the PDF tables to account for the varying pressure of the system.. This option tells FLUENT to update the density. read 5 species (binary c.3. ! Recall that the non-premixed combustion model is available only when you used the segregated solver. adiabatic prepdf) pdf file successfully read. PDF files created by prePDF 2 can be read into FLUENT. Also.

you can read a PDF or input file created by prePDF 2 into prePDF 4 and recalculate the look-up table. 14-96 c Fluent Inc. and at mixture fraction values close to 0 and 1.3. Thereafter. Two-mixture-fraction PDF files created in prePDF 2 should be read into prePDF 4 and written out in FLUENT 6 format.3.23: The Species Model Panel With Available PDF Options maximum value while building the PDF table. (Two-mixture-fraction PDF files written by prePDF 2 cannot be read directly into FLUENT. To take advantage of a more advanced PDF table look-up scheme.) Table 14.1 summarizes the recommended procedures for using old PDF files in FLUENT. 2001 . especially for lower mixture fraction values.Modeling Non-Premixed Combustion Figure 14. November 28. Retrieving the PDF File During Case File Reads The PDF filename is specified to FLUENT only once. This resulted in a lowerresolution table. the filename is stored in your FLUENT case file and the PDF file will be automatically read into FLUENT whenever the case file is read. FLUENT will remind you that it is reading the PDF file after it finishes reading the rest of the case file by reporting its progress in the text (console) window.

Read input or PDF file into prePDF 4. Read PDF file into prePDF 4 and write a PDF file in FLUENT 6 format.3. November 28. prePDF 3 files are compatible with both prePDF 4 and FLUENT 6. and write a PDF file in FLUENT 6 format.14. recalculate PDF table. and write a PDF file in FLUENT 6 format.1: Using Old PDF Files in FLUENT PDF file type prePDF 1 Readable in prePDF 4? input files only Readable in FLUENT? no Recommended Procedure Read input file into prePDF 4. recalculate PDF table.3 User Inputs for the Non-Premixed Equilibrium Model Table 14. prePDF 2 (single mixture fraction) yes yes prePDF 2 (two mixture fractions) yes no prePDF 3 yes yes c Fluent Inc. 2001 14-97 .

0 and 1.. The safest approaches are to use the GUI when you first read the PDF file or to supply the full directory name when using the text interface..0 only if you are modeling flue gas recycle. the automatic reading of the PDF file may fail (since FLUENT does not know which directory to look in for the file). velocity or pressure. at inlet boundaries. (For problems that include a secondary stream. if you are using two mixture fractions). you define values for the mean mixture fraction. Instead.e.3.0 at fuel or oxidizer inlets.Modeling Non-Premixed Combustion Note that the PDF filename stored in your case file may not contain the full name of the directory in which the PDF file exists. The inlet values are supplied in the boundary conditions panel for the selected inlet boundary (e.. The full directory name will be stored in the case file only if you initially read the PDF file through the GUI (or if you typed in the directory name along with the filename when using the text interface). Figure 14.15 and discussed 14-98 c Fluent Inc.0 at flow inlets: the mean fuel mixture fraction will be 1.0 at fuel stream inlets and 0. and you will need to manually specify the PDF file.1. flow boundary conditions at inlets and exits (i. In the event that the full directory name is absent. turbulence intensity) are defined in the usual way.g. f 2 . Species mass fractions at inlets are not required. f . The fuel or secondary mixture fraction will lie between 0. and the mixture fraction variance. Define −→ Boundary Conditions. the inlet value of the mean fractions will be 1. Input the Mean Mixture Fraction and Mixture Fraction Variance (and the Secondary Mean Mixture Fraction and Secondary Mixture Fraction Variance..0 or 0.0 at secondary stream inlets and 0. 2001 .24). you will define boundary conditions for the mean secondary partial fraction and its variance as well as the mean fuel mixture fraction and its variance.0 at oxidizer or secondary stream inlets. In general.) These inputs provide boundary conditions for the conservation equations you will solve for these quantities. November 28. Step 3: Define Boundary Conditions Input of Mixture Fraction Boundary Conditions When the non-premixed combustion model is used. as illustrated in Figure 14. the mean secondary mixture fraction will be 1.

2001 14-99 .3 User Inputs for the Non-Premixed Equilibrium Model Figure 14.24: The Velocity Inlet Panel Showing Mixture Fraction Boundary Conditions c Fluent Inc.3. November 28.14.

you should input the Temperature at the flow inlets. your look-up tables may provide less accurate interpolation. prePDF will in most cases predict a modified equilibrium fuel temperature and composition. The fuel or secondary mixture fraction variance can usually be taken as zero at inlet boundaries. or external radiation. as boundary conditions in FLUENT. It is acceptable for the inlet temperature boundary conditions defined in FLUENT to differ slightly from those you input in prePDF. these inputs were used only in the construction of the look-up tables. The inlet temperatures for each fuel. Input of Thermal Boundary Conditions and Fuel Inlet Velocities If your model is non-adiabatic. external heat transfer coefficient.1. including specified wall temperature. This is because the discrete points in the look-up tables were selected based on the inlet temperatures as defined in prePDF. 2001 .13.3.Modeling Non-Premixed Combustion in Section 14. should be retained at the value you used to define the fuel inlet in prePDF. As detailed in Section 14. the wall emissivity should be defined as well.0). While the inlet temperatures were requested in prePDF (as the Fuel Inlet Temperature. however. When you are using the full equilibrium model (rich limit of 1. however. The temperature at the gasphase fuel inlet. If the inlet temperatures differ significantly from those in prePDF. and secondary inlet in your nonadiabatic model should be defined. Oxidiser Inlet Temperature. oxidizer. your inlet velocity at gasphase fuel inlets should be based on the density corresponding to this adjusted temperature and composition. See Section 6. in addition. Similar equilibrium adjustments may occur. and (if applicable) Secondary Inlet Temperature in the Operating Conditions panel). under unusual circumstances. 14-100 c Fluent Inc.1 for details about thermal boundary conditions at walls. November 28. heat flux.1. at oxidizer inlets and your inputs should be determined in the same way. Wall thermal boundary conditions should also be defined for non-adiabatic non-premixed combustion calculations. You can use any of the standard conditions available in FLUENT. If radiation is to be included within the domain.2.

the density is determined from the look-up tables and the specific heat is determined via the mixing law discussed in Section 7. This material is a special case of the mixture material concept discussed in Section 13. 2001 .) for the PDF mixture. thermal conductivity. molecular weights. etc. For the PDF mixture itself. If you are modeling radiation heat transfer. you will also input radiation properties.6.4. and enthalpies of formation for each species considered are extracted from the chemical database. Step 5: Solve the Flow Problem The next step in the non-premixed combustion modeling process in FLUENT is the solution of the mixture fraction and flow equations.2. you cannot change them in FLUENT. using specific heat values for the constituent species obtained from the chemical database (thermodb. the material used for all fluid zones is automatically set to pdf-mixture. as described in Section 7. since turbulence effects will dominate. and only choice) in the Mixture Materials list. To set these in the Materials panel.1. it will be of little benefit to include even the temperature dependence of these transport properties. The constituent species of this mixture are the species that you defined in prePDF. The physical property inputs for a non-premixed combustion problem are therefore only the transport properties (viscosity. Composition-dependent absorption coefficients (using the WSGGM) are allowed.. 14-101 c Fluent Inc. When the non-premixed model is used. so you will not modify any properties for the constituent species in the PDF mixture. Define −→Materials. First. pdf-mixture (the default.3 User Inputs for the Non-Premixed Equilibrium Model Step 4: Define Physical Properties When you use the non-premixed combustion model.scm). In practice.5. choose mixture as the Material Type. November 28. The transport properties in a non-premixed combustion problem can be defined as functions of temperature. but not as functions of composition.14. See Chapter 7 for details about setting physical properties. if desired. and set the desired values for the transport properties. heat capacities..

88e-1 1.9. you should generally not set non-zero initial values for these variables. begin calculations in the usual manner. Next. Solve −→ Initialize −→Initialize.) Under-Relaxation Factors for PDF Equations The transport equations for the mean mixture fraction and mixture fraction variance are quite stable and high under-relaxation can be used when solving them. you should consider decreasing these under-relaxation factors. an under-relaxation factor of 1 is used for the mean mixture fraction (and secondary partial fraction) and 0..80e-4 2. Density Under-Relaxation One of the main reasons a combustion calculation can have difficulty converging is that large changes in temperature cause large changes in density. the mixture fraction and its variance have initial values of zero.98e-4 3.92e-4 4.. If the residuals for these equations are increasing. See Section 22.59e-3 9.09e-1 1. By default.17e+0 2.42e-3 4. in turn. which is the recommended value. columns for psec and pvar will also appear. cause instabilities in the flow solution.9 for the mixture fraction variance (and secondary partial fraction variance).43e-4 4.04e-3 8. which can..14e+0 (For two-mixture-fraction calculations. 2001 . November 28.48e-2 30 1.28e-3 3. FLUENT allows you to under-relax the change in density to alleviate this 14-102 c Fluent Inc.23e-4 2..75e-4 2.Modeling Non-Premixed Combustion initialize the flow.57e-3 4.15e+0 2. Solve −→ Iterate. During the calculation process.68e-2 29 1. FLUENT reports residuals for the mixture fraction and its variance in the fmean and fvar columns of the residual report: iter cont x-vel y-vel k 28 1.30e-3 8.13 for details about solution initialization. as discussed in Section 22.29e-2 epsilon fmean fvar 2. By default.89e-1 1.

25: The Species Model Panel for a Two-Mixture-Fraction Calculation The parameters are as follows: Compressibility Effects (non-adiabatic systems only) tells FLUENT to up14-103 c Fluent Inc. November 28.3 User Inputs for the Non-Premixed Equilibrium Model difficulty. but if you encounter convergence trouble you may wish to reduce this to a value between 0.25). the PDF integrations are performed inside FLUENT. Figure 14. The default value for density under-relaxation is 1..3. Define −→ Models −→Species.5 and 1 (in the Solution Controls panel). Tuning the PDF Parameters for Two-Mixture-Fraction Calculations For cases that include a secondary stream.3.. The parameters for these integrations are defined in the Species Model panel (Figure 14. 2001 .14.

which involves looking up the PDF tables for the species mass fractions. and it is the default. Step 6: Postprocessing the Non-Premixed Model Results in FLUENT The final step in the non-premixed combustion modeling process is the postprocessing of species concentrations and temperature data from the mixture fraction and flow-field solution data. The following variables are of particular interest: • Mean Mixture Fraction (in the Pdf.. You can pick either double delta (the default) or beta in the dropdown list. The beta function.. species mass fraction. Number of Flow Iterations Per Property Update specifies how often the density. and enthalpy from the PDF tables to account for the varying pressure of the system. November 28. 2001 .2. the Number of Flow Iterations Per Property Update controls the updating of the mean molecular weight. You should generally not reduce the Number of Flow Iterations Per Property Update below the default value of 10. may be a more accurate representation of the PDF. and specific heats are updated from the lookup table.Modeling Non-Premixed Combustion date the density. These choices are the same as what you saw in prePDF for the single-mixture-fraction case. For simulations involving non-adiabatic multiple strained flamelets. however.. looking up the four-dimensional PDF tables can be CPU-intensive if a large number of species exist in the flamelet files. In such cases. category) • Secondary Mean Mixture Fraction (in the Pdf. the updating of properties includes computation of the PDFs and can be quite CPU-intensive. temperature. category) 14-104 c Fluent Inc. Probability Density Function specifies which type of PDF should be used. unless you are experiencing convergence difficulties.) The double delta PDF has the advantage of being faster than the beta PDF.. Remember that when you are calculating two mixture fractions.1. (See Section 14. temperature.

category) • Mole fraction of (species-n) (in the Species.3. and the oxidizer (e.. which is produced by evaporation of the liquid fuel.g. the fuel vapor. category) • Mass fraction of (species-n) (in the Species. category) • Fvar Prod (in the Pdf.4 Modeling Liquid Fuel Combustion Using the Non-Premixed Model Liquid fuel combustion can be modeled with the non-premixed model.. category) • Fvar2 Prod (in the Pdf. is defined as the fuel stream. the species concentrations are derived from the mixture fraction/variance field using the look-up tables. See Chapter 27 for their definitions. the temperature is derived from the look-up table created in prePDF.1. f .. 14..3.3. category) • Static Temperature (in the Temperature. In all cases.3.. November 28..) The liquid fuel that evaporates within the domain appears as a source of the fuel mixture fraction...3 User Inputs for the Non-Premixed Equilibrium Model • Mixture Fraction Variance (in the Pdf.26 and 14.. category) • Concentration of (species-n) (in the Species. category) These quantities can be selected for display in the indicated category of the variable-selection drop-down list that appears in postprocessing panels. In prePDF....27 illustrate typical results for a methane diffusion flame modeled using the non-premixed approach. 2001 . air) inlet composition is defined as the oxidizer stream... Figures 14. category) • Enthalpy (in the Temperature. Note that temperature and enthalpy can be postprocessed even when your FLUENT model is an adiabatic non-premixed combustion simulation in which you have not solved the energy equation. when the non-premixed model is used. 14-105 c Fluent Inc. In both the adiabatic and non-adiabatic cases.. category) • Secondary Mixture Fraction Variance (in the Pdf..14.... (See Section 14.

35e-02 0.00e+00 9.Modeling Non-Premixed Combustion 1.00e-01 2.00e-01 0.71e-02 1.3.35e-01 1.00e-01 1.27: Predicted Contours of CO2 Mass Fraction Using the Non-Premixed Combustion Model 14-106 c Fluent Inc.00e-01 7.26: Predicted Contours of Mixture Fraction in a Methane Diffusion Flame 1. 2001 .00e+00 Contours of Mass fraction of co2 Figure 14.06e-02 2.22e-01 1. November 28.08e-01 9.00e+00 Contours of Mean Mixture Fraction Figure 14.42e-02 4.48e-02 8.3.12e-02 6.77e-02 5.00e-01 6.00e-01 3.00e-01 4.00e-01 5.00e-01 8.

The gas phase (oxidizer) flow inlet is modeled using an inlet mixture fraction of zero and the fuel droplets are introduced as discrete-phase injections (see Section 19.5 Modeling Coal Combustion Using the Non-Premixed Model Coal combustion can be modeled with the non-premixed approach. The evaporating species you select here is used only to compute the diffusion controlled driving force in the evaporation rate.3. 2001 14-107 . Note that when you are requested to input the gas phase species destination for the evaporating liquid. you should input the species that comprises the fuel stream as defined in prePDF.14. as described in c Fluent Inc.9). ! Note that prePDF 4 uses a different formulation for coal combustion than that used in prePDF 1. FLUENT will ensure that the mass evaporated from the liquid droplet enters the gas phase as a source of the fuel mixture that you defined in prePDF. This section describes the modeling options and special input procedures for coal combustion models using the non-premixed approach. Note that if the fuel stream was defined as a mixture of components in prePDF.11). you can read that input file into prePDF 4 but you will have to modify the definition of the coal composition before computing the new prePDF 4 PDF look-up tables. If you have a coal combustion system defined in a prePDF 1 input file.3 User Inputs for the Non-Premixed Equilibrium Model Within FLUENT. without making the required modifications to the definition of coal composition. and should be input as usual (see Section 19. The correct prePDF 4 procedures for definition of the fuel composition are described in this section. so you need not change them. want to consider recomputing the look-up tables in prePDF 4. will result in an incorrect PDF lookup table. The property inputs for the liquid fuel droplets are unaltered by the non-premixed model. using either a single mixture fraction (fuel stream) or using two mixture fractions (fuel stream and secondary stream). You may however. you should simply select one of these components as the “evaporating species”. November 28. PDF files created by prePDF 2 or 3 will have the correct inputs for coal composition. 14. Using a prePDF 1 input file in prePDF 4. you define the liquid fuel model in the usual way.

When this approach is adopted. the char stream composition is represented as 100% C(s). ! Using a single mixture fraction for coal combustion is less accurate than using two mixture fractions. When this approach is used.Modeling Non-Premixed Combustion Section 14.3.3. one stream is used to represent the char and the other stream is used to represent volatiles. or by using the empirical method (input of atom fractions). Generally. the fuel composition you define includes both volatiles species and char. the two-mixture-fraction model incurs significant additional computational expense since the multi-dimensional PDF integrations are performed at run-time. ! Using two mixture fractions to model coal combustion is more accurate than using one mixture fraction as the volatile and char streams are modeled separately. The volatile stream composition is defined by selecting appropriate species and setting their mole or mass fractions. you can model the coal using two mixture fractions. you will need to read it into prePDF 4 and write it out in FLUENT 6 format. November 28. Alternately. You can define the fuel stream composition by selecting appropriate species and setting their mole fractions. you must model the coal with one mixture fraction and use a second mix- 14-108 c Fluent Inc. However. If you have a two-mixture-fraction PDF file from prePDF 2 or 3. Definition of the composition is described in detail below. convergence in FLUENT should be substantially faster than the two-mixture-fraction model. you can use the empirical method (input of atom fractions) for defining these compositions. • When coal is used with another (gaseous or liquid) fuel. Non-Premixed Modeling Options for Coal Combustion There are three basic non-premixed modeling options for coal combustion: • When coal is the only fuel in the system. 2001 . you can choose to model the coal using a single mixture fraction (the fuel stream). Char is typically represented by including C(s) in the species list. However. • When coal is the only fuel in the system.

even if ash will be considered in the FLUENT calculation. C3 H8 . CO2 .14.2.60. H. OH. and N2 ). Defining the Coal Composition in prePDF: Single-Mixture-Fraction Models When coal is modeled using a single mixture fraction (the fuel stream). The following table illustrates the conversion from a typical mass-based proximate analysis to the species fraction inputs required by prePDF. Assuming the volatiles can be represented by an equimolar mixture of C3 H8 and CO.g. the volatiles are assumed to exist as an equimolar mix of propane and carbon monoxide. CO. November 28. CH4 . H2 O(l). O2 . consider a coal that has a molar composition of 40% volatiles and 60% char on a dry ash free (DAF) basis. C(s). CO = 0. and C(s)=0. the fuel stream composition can be input using one of the following two methods: • Conventional approach: Define the mixture of species in the coal and their mole or mass fractions in the fuel stream: 1. Here.2. Note that C(s) is used to represent the char content of the coal. For example. H2 .3 User Inputs for the Non-Premixed Equilibrium Model ture fraction to represent the second (gaseous or liquid) fuel. 2001 14-109 . The stream associated with the coal composition is defined as detailed below for single-mixture-fraction models. select the fuel stream and then define the mole or mass fractions of each of the species that are present in the coal fuel. Using the Composition panel. Use the Define Species panel to select a list of species present in the coal combustion system (e. O. 2. Note that the conversion requires that you make an assumption regarding the species representing the volatiles. c Fluent Inc. the fuel stream composition defined in the Composition panel would be C3 H8 =0. H2 O. Note that the coal composition should always be defined in prePDF on an ash free basis..

2001 .. In the Composition panel. and N2 ). H2 . N. Atomic carbon should only be selected if you are using the empirical fuel input method.1167 0. H2 O. November 28. you must select atomic C. C 3 H8 . H2 O(l). OH. S. from solid carbon.g. CH4 . H2 O(l). This method is ideal if you have an elemental analysis of the coal. and O in the fuel stream. Note that for both of these composition input methods. C. 2. In addition. The moisture can also be defined as water vapor. you should take care to distinguish atomic carbon.00417 0. H. H.8570 1.0715 0. • Empirical fuel approach: Use the Empirically Defined Streams option for the fuel stream. you will input the lower heating value and mean specific heat of the coal.1833 0. In addition. 1. C(s). and O. H2 O. select the fuel stream and then define the molar atom fractions of C. C(s). Use the Define Species panel to select a list of species present in the coal combustion system (e.Modeling Non-Premixed Combustion Proximate Analysis Weight % kg (DAF) Moles (DAF) Mole Fraction (DAF) 0.050 . CO. 14-110 c Fluent Inc.0715 0. CO2 .00417 . prePDF will use these inputs to determine the mole fractions of the chemical species you have included in the system.0 Volatiles C3 H8 CO Fixed Carbon (C(s)) Ash (Total) 30 0. provided that the corresponding latent heat is included in the discrete phase material inputs in FLUENT.05834 60 10 Moisture in the coal can be considered by adding it in the fuel composition as liquid water. O2 . N. S.6 .

November 28. Use the Define Species panel to select a list of species present in the coal combustion system (e.14. and N2 ). CO. N. C3 H8 . Using the Composition panel..g. H. Generally. O2 .g. In the procedures below. and O. Using the Composition panel. O. Use the Define Species panel to select a list of species present in the coal combustion system (e. one stream is used to represent char and the other stream is used to represent volatiles.. H2 O(l). • Empirical fuel approach: Use the Empirically Defined Streams option for the volatile (in this case. select the secondary stream and define the mole or mass fractions of species used to represent the volatiles. CH4 .3 User Inputs for the Non-Premixed Equilibrium Model Defining the Coal Composition in prePDF: Two-Mixture-Fraction Models If your FLUENT model will represent the coal using both the fuel stream and the secondary stream. but the reverse is also possible. 2. H2 O. This method is ideal if you have an elemental analysis of the coal. C(s).) The fuel stream and secondary stream compositions can be input using one of the following two methods: • Conventional approach: Define the mixture of species in the coal and their mole or mass fractions in the fuel and secondary streams: 1. (Typically the fuel stream is used to represent the char and the secondary stream is used to represent volatiles. select the fuel stream and define the mole or mass fractions of species used to represent the char. H2 O. it is assumed that the fuel stream represents the char and the secondary stream represents the volatiles. 2. 1. In addition. H2 . C 3 H8 . secondary) stream. C(s). select the fuel stream and define the mole or mass fractions of species used to represent the char. CO2 . H2 O(l). Using the Composition panel. CH4 . and N2 ). OH. CO. you must select atomic C. OH. H2 . H. c Fluent Inc. CO2 . 2001 14-111 . you will input 100% C(s) for the fuel stream. S. Generally. you will input 100% C(s) for the fuel stream. O2 . 3.

you will input the lower heating value and mean specific heat of the coal.4 0. and O in the volatiles. the sulfur content of the coal has been combined into the nitrogen mass fraction. consider coal with the following DAF (dry ash free) data and elemental analysis: Proximate Analysis Volatiles Char (C(s)) Ash Element C H O N S Wt % (dry) 28 64 8 Wt % (DAF) 30.70 O 3.4 69.) You can combine the proximate and ultimate analysis data to yield the following elemental composition of the volatile stream: Element Mass Wt % Moles Mole Fraction C (89.3 - (Note that in the final column.65 5. For example.03 N 2.16 16 0. for modeling simplicity.4 22.11 0. November 28.24 H 5.3 5.3 .6 - Wt % (DAF) 89.8 Wt % (DAF) 89.3 5.7 0.3 0.7 This adjusted composition is used to define the secondary stream (volatile) composition.4 2.6) 0.6 0.0 3. 2001 . In addition.5 0. N.08 0.03 Total 30.Modeling Non-Premixed Combustion This procedure assumes that you are not using an empirical input for the fuel stream (char).4 1. select the secondary stream and define the atom fractions of C. 3. S. 14-112 c Fluent Inc. Using the Composition panel. H.0 3. prePDF will use these inputs to determine the mole fractions of the chemical species you have included in the system.69.0 0.4 0.

November 28.14. No gas phase fuel inlets will be included and the sole source of fuel will come from the coal devolatilization and char burnout.304 c Fluent Inc. The specification of the char and volatile streams differs depending on the type of model you are defining: 14-113 35. This species concentration field will be used to calculate the diffusion-controlled driving force in the char burnout law (if applicable).11. Coal Modeling Inputs in FLUENT Within FLUENT. you will specify for the Oxidizing Species one of the components of the oxidizer stream. The coal particles are defined as injections using the Set Injection Properties panel in the usual way. The air (oxidizer) inlets are defined as having a mixture fraction value of zero.9 MJ/kg 0. you should take care to distinguish atomic carbon. 2001 . C(s). Atomic carbon should only be selected if you are using the empirical fuel input method. from solid carbon.3 User Inputs for the Non-Premixed Equilibrium Model The lower heating value of the volatiles can be computed from the known heating value of the coal and the char (DAF): – LCVcoal. the coal combustion simulation is defined as usual when the non-premixed combustion model is selected.696 × 32.3 MJ/kg − 0.DAF = 35. You should keep in mind the following issues when defining injections and discrete-phase material properties for coal materials: • In the Set Injection Properties panel.9 MJ/kg You can compute the heating value of the volatiles as LCVvol = or LCVvol = 40. C.3 MJ/kg – LCVchar. as defined in prePDF.795 MJ/kg Note that for both of these composition input methods. and physical properties for the coal material are specified as described in Section 19.DAF = 32.

The Burnout Stoichiometric Ratio is used in the calculation of the diffusion controlled burnout rate but has no other impact on the system chemistry when the non-premixed combustion model is used. the fuel inlet temperature that you define in prePDF should be set to the temperature at which you want to initiate devolatilization. 2001 . The Burnout Stoichiometric Ratio is the mass of oxidant required per mass of char. This temperature controls the onset of the devolatilization process. the gas phase species representing the volatiles and the char combustion are represented by the mixture fraction used by the non-premixed combustion model. • In the Materials panel. the look-up tables produced by prePDF will include the appropriate temperature range for your process.33 assumes that C(s) is oxidized by O2 to yield CO. This way. – If the coal is modeled using one mixture fraction. Stated inversely. The Latent Heat input determines the heat required to generate the vapor phase volatiles defined in the non-premixed system chemistry. you will be prompted for the Burnout Stoichiometric Ratio and for the Latent Heat. Vaporization Temperature should be set equal to the fuel inlet temperature used in prePDF.Modeling Non-Premixed Combustion – If the coal is modeled using a single mixture fraction. November 28. The default value of 1. you should specify the stream representing the coal as both the Devolatilizing Stream and the Char Stream. you will instead specify the Devolatilizing Stream and Char Stream. You can usually set this value to zero when the non-premixed model is used. • Also in the Materials panel. and another fuel is modeled using a second mixture fraction. since your definition of volatile species will have been based on the overall heating value of the 14-114 c Fluent Inc. – If the coal is modeled using two mixture fractions. • In the Materials panel. rather than specifying a destination species for the volatiles and char. Volatile Component Fraction and Combustible Fraction should be set to values that are consistent with the coal composition used to define the fuel stream (and secondary stream) composition in prePDF.

the water content you defined will be evolved along with the other species in the coal but the prePDF system chemistry does not include the latent heat effect. In this case. Postprocessing Non-Premixed Models of Coal Combustion FLUENT reports the rate of volatile release from the coal using the DPM Evaporation/Devolatilization postprocessing variable. if the water content of the coal has been defined using water vapor.25 × 106 J/kg). c Fluent Inc.3 User Inputs for the Non-Premixed Equilibrium Model coal. November 28. The rate of char burnout is reported in the DPM Burnout variable. if the coal composition defined in prePDF includes water content. 2001 14-115 . the prePDF system chemistry will include the latent heat required to vaporize the liquid water. • You will not be asked to define the Heat of Reaction for Burnout for the char combustion. where the density of dry ash free char should be used.14. including ash content. adjusted by the mass loading of water in the volatiles. – Set latent heat to the value for water (2. However. This quantity is computed based on your inputs to prePDF. the latent heat should be set as follows: – Set latent heat to zero if the water content of the coal has been defined as H2O(L). • The Density you define for the coal in the Materials panel should be the apparent density. H2O. This is to be distinguished from the input of C(s) density in prePDF. In this case.

and thus the model cannot capture deep non-equilibrium effects such as ignition.1: Introduction • Section 14.3. Information about the flamelet model is presented in the following sections: • Section 14. called flamelets.4.2: Restrictions and Assumptions • Section 14. The flame is assumed to respond instantaneously to the aerodynamic strain. offering tremendous computational savings. However. The advantage of the laminar flamelet approach is that realistic chemical kinetic effects can be incorporated into turbulent flames.4. 2001 .4: Flamelet Generation • Section 14.4 The Laminar Flamelet Model The laminar flamelet approach models a turbulent flame brush as an ensemble of discrete.6: User Inputs for the Laminar Flamelet Model For general information about the mixture fraction model. see Section 14.4.1. the chemistry can be preprocessed and tabulated.5: Flamelet Import • Section 14. and slow chemistry (like NOx ).4.4. As in the equilibrium approach of Section 14. November 28. extinction.3: The Flamelet Concept • Section 14. The individual flamelets are assumed to have the same structure as laminar flames in simple configurations. The laminar flamelets are then embedded in a turbulent flame using statistical PDF methods.Modeling Non-Premixed Combustion 14. 14-116 c Fluent Inc. prePDF can calculate laminar opposed-flow diffusion flamelets for non-premixed combustion. and are obtained by experiments or calculations. Using detailed chemical mechanisms. the laminar flamelet model is limited to flames with relatively fast chemistry. steady laminar flames.4.

When the chemical time-scale is comparable to the fluid convection time-scale. 14. Instead. fuel and oxidizer diffuse into the reaction zone—where they encounter high temperatures and radical species—and ignite. however. 2001 14-117 . the chemistry relaxes to equilibrium.1. at the molecular level. • Empirically-based streams cannot be used with the flamelet model. is assumed to respond rapidly to this strain. so as the strain relaxes. The species have less time to reach chemical equilibrium. The laminar flamelet model is suited to predict moderate chemical nonequilibrium in turbulent flames due to aerodynamic straining by the turbulence. two-mixture-fraction flamelet models are not allowed.4 The Laminar Flamelet Model 14. as the flame is stretched and strained by the turbulence. Such cases include NOx formation and low-temperature CO oxidation. c Fluent Inc. species and temperature gradients increase. the reaction rate is much faster than the diffusion rate. November 28. The chemistry. you can model slow chemistry using the trace species assumption (as in the NOx model).2 Restrictions and Assumptions The following restrictions apply to all flamelet models in FLUENT: • Only a single mixture fraction can be modeled. and radicals and heat more quickly diffuse out of the flame. the species can be considered to be in global chemical nonequilibrium. The laminar flamelet model is not suitable for such slowchemistry flames.4. and some diffuse out. and the scalar dissipation is assumed to follow the double-deltafunction PDF.4. In near-equilibrium flames.14. More heat and radicals are generated in the reaction zone.1 Introduction In a diffusion flame. or using the EDC model (see Section 13. and the local non-equilibrium increases. • The mixture fraction is assumed to follow the β-function PDF.1). However.

In the laminar counterflow flame. laminar. and stored in look-up tables.3 The Flamelet Concept Overview The flamelet concept views the turbulent flame as an ensemble of thin.4.2 for definition) decreases monotonically from unity at the fuel jet to zero at the oxidizer jet.Modeling Non-Premixed Combustion 14.1). calculated. As the distance between the jets is decreased and/or the velocity of the jets increased. locally one-dimensional flamelet structures embedded within the turbulent flow field [27.4.1. the flame is strained and increasingly departs from chemical equilibrium until it is eventually extinguished. axisymmetric fuel and oxidizer jets. This reduction of the complex chemistry to two variables allows the flamelet calculations to be preprocessed. defined in Equation 14. a self-similar solution exists. f . χ. and sample calculations of the counterflow laminar diffusion flame can be found in several references. where complex chemistry calculations can be affordably performed. 176. A common laminar flame used to represent a flamelet in a turbulent flow is the counterflow diffusion flame. For the latter. 14-118 c Fluent Inc. solution methods. The species mass fraction and temperature fields can be measured in laminar counterflow diffusion flame experiments.4-2). computational costs are reduced considerably. they can be uniquely described by two parameters: the mixture fraction and the strain rate (or. The balance equations. Hence. equivalently. This geometry consists of opposed. or. November 28. Comprehensive reviews and analyses are presented in [27. and the governing equations can be simplified to one dimension. (see Section 14. 177] (see Figure 14. the chemistry is reduced and completely described by the two quantities. most commonly. By preprocessing the chemistry. 2001 . If the species mass fraction and temperature along the axis are mapped from physical space to mixture fraction space. the scalar dissipation. f and χ. the mixture fraction. 51].

2001 14-119 . November 28.1: Laminar Opposed-Flow Diffusion Flamelet c Fluent Inc.4.4 The Laminar Flamelet Model turbulent flame laminar flamelet structure (see detail below) flame fuel x velocity (ufuel) velocity gradient (afuel) temperature (Tfuel ) fuel composition oxidizer velocity (uox) velocity gradient (aox) temperature (Tox ) oxidizer composition fuel-oxidizer distance Figure 14.14.

Modeling Non-Premixed Combustion

Strain Rate and Scalar Dissipation A characteristic strain rate for an opposed-flow diffusion flamelet can be defined as as = v/2d, where v is the speed of the fuel and oxidizer jets, and d is the distance between the jet nozzles. Instead of using the strain rate to quantify the departure from equilibrium, it is expedient to use the scalar dissipation, denoted by χ. The scalar dissipation is defined as χ = 2D| f |2 where D is a representative diffusion coefficient. Note that the scalar dissipation, χ, varies along the axis of the flamelet. For the counterflow geometry, the flamelet strain rate as can be related to the scalar dissipation at the position where f is stoichiometric by [176]: as exp −2[erfc−1 (2fst )]2 π (14.4-1)

χst = where χst as fst erfc−1 = = = =

(14.4-2)

scalar dissipation at f = fst characteristic strain rate stoichiometric mixture fraction inverse complementary error function

Physically, as the flame is strained, the width of the reaction zone diminishes, and the gradient of f at the stoichiometric position f = fst increases. The instantaneous stoichiometric scalar dissipation, χst , is used as the essential non-equilibrium parameter. It has the dimensions s−1 and may be interpreted as the inverse of a characteristic diffusion time. In the limit χst → 0 the chemistry tends to equilibrium, and as χst increases due to aerodynamic straining, the non-equilibrium increases. Local quenching of the flamelet occurs when χst exceeds a critical value.

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14.4 The Laminar Flamelet Model

Embedding Laminar Flamelets in Turbulent Flames A turbulent flame brush is modeled as an ensemble of discrete laminar flamelets. Since, for adiabatic systems, the species mass fraction and temperature in the laminar flamelets are completely parameterized by f and χst , mean species mass fraction and temperature in the turbulent flame can be determined from the PDF of f and χst as φ= φ(f, χst )p(f, χst ) df dχst (14.4-3)

where φ is a representative scalar, such as a species mass fraction, temperature, or density. In prePDF, f and χst are assumed to be statistically independent, so the joint PDF p(f, χst ) can be simplified as pf (f )pχ (χst ). A β PDF shape is assumed for pf , and transport equations for f and f 2 are solved in FLUENT to specify pf . A double-delta PDF is assumed for pχ , which, like the β PDF, is specified by its first two moments. The first moment, namely the mean scalar dissipation, χst , is modeled in FLUENT as Cχ f k
2

χst =

(14.4-4)

where Cχ is a constant with a default value of 2. The scalar dissipation variance is assumed constant and specified by you in prePDF. According to [27], it has become common practice to ignore the scalar dissipation fluctuations. Note, however, that a non-zero scalar dissipation variance will result in a smoother variation of the physical properties along the scalar dissipation coordinate. To avoid the PDF convolutions at FLUENT run-time, the integrations in Equation 14.4-3 are preprocessed in prePDF and stored in look-up tables. For adiabatic flows, single-flamelet tables have two dimensions: f and f 2 . The multiple-flamelet tables have the additional dimension χst . For non-adiabatic laminar flamelets, the additional parameter of enthalpy is required. However, the computational cost of modeling flamelets over a range of enthalpies is prohibitive, so some approximations are

c Fluent Inc. November 28, 2001

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Modeling Non-Premixed Combustion

made. Heat gain/loss to the system is assumed to have a negligible effect on the species mass fractions, and the flamelet mass fractions at predefined enthalpy levels are used [20, 164]. The temperature is then calculated from Equation 14.1-14 for a range of mean enthalpy gain/loss, H ∗ . Accordingly, mean temperature and density PDF tables have an extra dimension of mean enthalpy. In prePDF, you can either generate your own flamelets, or import them as flamelet files calculated with other stand-alone packages. Such standalone codes include OPPDIF [147], RIF [8, 9, 181] and RUN-1DL [179]. prePDF can import flamelet files in OPPDIF format or standard flamelet file format. Instructions for generating and importing flamelets are provided in Section 14.4.4 and Section 14.4.5. 14.4.4 Flamelet Generation

The laminar counterflow diffusion flame equations can be transformed from physical space (with x as the independent variable) to mixture fraction space (with f as the independent variable) [182]. In prePDF, a simplified set of the mixture fraction space equations are solved [181]. Here, N equations are solved for the species mass fractions, Yi ,

ρ

∂Yi 1 1 ∂ 2 Yi + Si = ρχ ∂t 2 Lei ∂f 2 1 ∂Yi 1 ∂Lei ρχ 2 2 ∂f Lei ∂f ∂ρχ cp ∂(k/cp ) + ρχ ∂f k ∂f −

1 ∂Yi 1 1 1− 2 ∂f 2 Lei

(14.4-5)

and one equation for temperature:

ρ

∂T 1 1 ∂2T = ρχ 2 − ∂t 2 ∂f cp

Hi∗ Si
i

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cp. and mixture-averaged specific heat. November 28. ai are polynomial coefficients for the Planck mean absorption coefficients (taken from [83]). This default is recommended.4-6 is an optically thin model for radiative energy loss from the flamelet. However. respectively. Si is the ith species reaction rate.1-4. Including the radiation term offers the capability of slightly increased accuracy. although prePDF offers the capability to include differential diffusion effects.4-2 to variable density is used [114]: as 3( ρ∞ /ρ + 1) χ(f ) = exp −2[erfc−1 (2f )]2 4π 2 ρ∞ /ρ + 1 2 (14. density. and f are the ith species mass fraction.14. the Lewis numbers are automatically calculated from Equation 13. c Fluent Inc.i Lei ∂f ∂f Xi ai (T 4 − Tb4 ) (14. 2001 14-123 .i . but may cause flamelets to be extinguished at low strain rates.4-7) The last term in Equation 14. ρ. When activated.1-4. especially for highly diffusive species such as H2 . T .4 The Laminar Flamelet Model + ∂cp 1 ρχ + 2cp ∂f − 1 4σp cp i 1 ∂Yi ∂T cp. and mixture fraction. The differential diffusion option should be used only to “tweak” a Lei = 1 solution. Hence. respectively. and cp are the thermal conductivity.4-6) i The notation in Equations 14. the mixture fraction space equations contain considerable simplification. Lei is the ith species Lewis number. An extension of Equation 14. χ. temperature. σ is the Stefan-Boltzmann constant.4-5 and 14. must be modeled across the flamelet. the radiation term should be enabled with caution. The scalar dissipation. better results are obtained with the default Lei = 1 setting. and most often. and Tb is the far-field (background) temperature. Xi is the ith species mole fraction. and Hi∗ is the specific enthalpy of the ith species. k. Here. p is the pressure.4-6 is as follows: Yi . ! The default setting in FLUENT is Lei = 1. ith species specific heat. as defined in Equation 13.

prePDF also provides parameters to control the stability of the solution of Equations 14. The disadvantage to this model is that the effect of the heat losses on the species mass fraction is not taken into account. prePDF follows the approach of [20. OPPDIF.. Furthermore. is calculated as the maximum of the maximum environment temperature defined by you. You can adjust two multiplication factors for the solution’s time steps if the solution diverges. In addition. RUN-1DL) is retained. Since the species mass fractions and temperature are solved coupled and implicit in f space. χ). TMIN : Tmin (f. is calculated as the minimum of the temperature from the flamelet calculation at point (f . 164] and assumes that flamelet species profiles are unaffected by heat loss/gain from the flamelet. This implementation treats the heat losses accurately and consistently. the temperature limits are constant values Tmin and Tmax . min[(Tad (f ) − ∆T − ). RIF.4-6. Also. TMAX . the memory and time requirements can increase drastically with the number of f grid points. and Tad (f )+ ∆T + : 14-124 c Fluent Inc. Tmin (f. avoiding a very cumbersome preprocessing step. the compatibility of prePDF and FLUENT with external flamelet generation packages (e. The bottom temperature surface. χ).Modeling Non-Premixed Combustion You can adjust the number of grid points used to discretize the mixture fraction space. the temperature from the flamelet calculation at point f . November 28.4-8) The top temperature curve. χ)]) (14. Tmax (f.g.χ) and Tad (f )− ∆T − . 2001 . these temperature limits are surfaces or functions of mixture fraction and scalar dissipation to more closely bound the enthalpy domain. χ) = max(TMIN .4-5 and 14. but cannot be lower than the globally lowest temperature in the flamelet calculation. no special non-adiabatic flamelet profiles need to be generated. Tfl (f. For the non-adiabatic flamelet model. In the equilibrium non-premixed model. the effect of the heat loss on the extinction limits is not taken into account. Non-Adiabatic Laminar Flamelets For non-adiabatic flamelets. and moderate values are recommended.

Tfl (f. H ∗ ) for χ = 0 (i. The scalar dissipation field is calculated from the turbulence field and the mixture fraction variance.mean (fmean . the flamelet profiles are convoluted with the assumed-shape PDFs as in Equation 14.. and then tabulated for lookup in FLUENT.mean (fmean . fvar . The mean values of cell temperature. H ∗ . χ) for χ = 0 ρmean (fmean .e.. and mean enthalpy are solved. χ) = max(TMAX . The assumption is made that both the enthalpy loss/gain and the scalar dissipation do not fluctuate. You can set the resolution of the look-up table.g. November 28. density.4 The Laminar Flamelet Model Tmax (f. fvar . and species mass fraction are obtained from the PDF look-up table c Fluent Inc. the equations for the mean mixture fraction. χ)) where f χ TMIN TMAX ∆T − ∆T + Tfl Tad (f ) = = = = = = = = (14. equilibrium solution) Yi. 2001 14-125 . mixture fraction variance. fvar . hot wall or inlet) temperature in domain maximum temperature drop expected because of heat losses maximum temperature rise over the adiabatic temperature curve temperature in flamelet profile adiabatic (equilibrium) flame temperature After flamelet generation. fvar .14. χ) During the FLUENT solution.4-9) mixture fraction scalar dissipation globally lowest temperature maximum boundary (e. Tad (f ) + ∆T + . χ) Yi.4-3. H ∗ . The PDF tables have the following dimensions: Tmean (fmean .

the species and temperature vary in one spatial dimension. hydrogen.4.C Mw.H Mw. the mixture fraction is calculated as the mean value of fC and fH . 2001 . If the diffusion coefficients of all species are equal. Mw. YH . and Mw.H . or with separate.4-11) b − box bfuel − box (14. However. and standard format files described in Section 14. convolute these flamelets with the assumed-shape PDFs (see Equation 14. The flamelet files can be generated in prePDF.C .O are the molecular 14-126 c Fluent Inc. prePDF provides four methods of computing the mixture fraction profile along the laminar flamelet: • Average of C and H: Following Drake and Blint [54]. the mixture fraction can be defined in a number of ways. the mixture fraction is calculated as f= where b=2 YC YH YO + 0.6 and in Peters and Rogg [179]. [19]. November 28. Two types of flamelet files can be imported into prePDF: binary files generated by the OPPDIF code [147]. stand-alone computer codes.4. with differential diffusion.Modeling Non-Premixed Combustion 14. and YO are the mass fractions of carbon.4-3).4-10) YC . The species and temperature must then be mapped from physical space to mixture fraction space. and construct lookup tables for use in FLUENT. a unique definition of the mixture fraction exists.O (14. When flamelets are generated in physical space (such as with OPPDIF).5 − Mw. where fC and f H are the mixture fraction values based on the carbon and hydrogen elements. and Mw.5 Flamelet Import prePDF can import one or more flamelet files. • Hydrocarbon formula: Following Bilger et al. and oxygen atoms.

ox is the mass fraction of nitrogen at the oxidizer inlet. prePDF will search for the mixture fraction keyword Z. you should manually merge the files into a multiple-flamelet file. you can use prePDF to merge a number of single-flamelet OPPDIF files into a multiple-flamelet file.) When you import the merged file into prePDF.4 The Laminar Flamelet Model weights. The flamelet profiles in the multiple-flamelet data set should vary only in the strain rate imposed. prePDF will determine the number of flamelet profiles and sort them in ascending strain-rate order. and retrieve the data.fuel − YN. Alternatively. it will instead use the hydrocarbon formula method described above.14. • Nitrogen method: The mixture fraction is computed in terms of the mass fraction of the nitrogen species: f= YN − YN. • Standard format: If you have a set of standard format flamelet files. For either type of file.4-12) where YN is the elemental mass fraction of nitrogen along the flamelet. prePDF will search for and count the occurrences of the HEADER keyword to determine the number of flamelets in the file. as specified in [179].ox YN.ox (14. 2001 . and YN.fuel is the mass fraction of nitrogen at the fuel inlet. For flamelets generated 14-127 c Fluent Inc. If you choose this method. the species and the boundary conditions should be the same. The formats for multiple flamelets are as follows: • OPPDIF format: The multiple-flamelet OPPDIF files should be produced using the CNTN keyword in the OPPDIF script. If prePDF does not find mixture fraction data in the flamelet file. • Read from a file (standard format files only): This option is for flamelets solved in mixture fraction space. box and bfuel are the values of b at the oxidizer and fuel inlets. YN. (You can use a text editor or the UNIX cat command to merge the files. November 28.

.6 User Inputs for the Laminar Flamelet Model Instructions for using prePDF to create PDF tables from generated and imported flamelets are provided here.3) to define the flamelet. select Generate under Flamelet options.. Step 2: Define the Flamelet Once you have enabled the flamelet generation option.3.. Step 2a: Import the Chemical System Data The first step in defining the flamelet is to read the species and reaction definitions for the chemical system.4 are presented in this section. See Section 14. The species thermodynamic.4. 2001 .1 for instructions about starting prePDF. November 28. The scalar dissipation will be calculated from the strain rate using Equation 14. Setup −→Flamelet Generation. transport and reaction data must be in CHEMKIN format [112]. Then choose Adiabatic or Non-Adiabatic under Heat transfer options. you can select one of the four methods available for the calculation of mixture fraction.4. select the Laminar Flamelets option under Chemistry models.. along with information about related files and formats.4-2.4. Creating a PDF Table from Generated Laminar Flamelets The procedures for the flamelet calculation approach described in Section 14. 14.Modeling Non-Premixed Combustion in physical space. Setup −→Case. you can use the Flamelet Generation panel (Figure 14. Finally.4. In the Define Case panel. Step 1: Activate Laminar Flamelet Generation To specify the generation of a laminar flamelet library. Information about the format of these files is detailed later in this section.2). you will use the Define Case panel (Figure 14. 14-128 c Fluent Inc.

4.4 The Laminar Flamelet Model Figure 14.2: The Define Case Panel c Fluent Inc.14. November 28. 2001 14-129 .

3: The Flamelet Generation Panel 14-130 c Fluent Inc. November 28.Modeling Non-Premixed Combustion Figure 14. 2001 .4.

When you click this button.1).3. you will specify the following parameters under Composition in the Flamelet Generation panel: 1. select the next species and repeat the process until you have set all mole or mass fractions for the fuel stream. November 28. 2. where n is the maximum number of species specified in the Memory Allocation panel (see Section 14. When you are satisfied with your entry. 4. Step 2b: Define the Fuel and Oxidizer Compositions To define the fuel and oxidizer compositions. a Select File dialog box will open... button in the Flamelet Generation panel. Select Fuel under Stream. and enter the desired value in the Species Fraction field. Input the mole or mass fractions for the oxidizer stream by selecting Oxidiser under Stream and repeating steps 1–3.4.. the species it contains will appear in the Defined Species list in the Flamelet Generation panel (as shown in Figure 14. Select a species in the Defined Species list.14. After the chemistry file has been read. Up to 100 species can be included in the flamelet calculation.3). in which you can specify the chemistry file to be read.4 The Laminar Flamelet Model To read the chemistry file into prePDF. c Fluent Inc. Select either Mole Fractions or Mass Fractions under Species Composition In. click on the Chemistry Files. prePDF will automatically select the n species with the largest concentrations for inclusion in the PDF file.. 2001 14-131 . 3. If the number of species used in the flamelet calculation is greater than n. You can check the current setting for a species in a particular stream by selecting the stream and choosing the species name in the Defined Species list.

e. Under Mixture Fraction. you may want to cluster near the Start scalar dissipation and use a value between 0. set the following parameter: # Grid Points specifies the number of mixture fraction grid points distributed between the oxidizer (f = 0) and the fuel (f = 1). when using a large End scalar dissipation. enter values for the following parameters under Laminar Flamelet Options. A value of 0. Grid Center Point is a non-dimensional parameter between 0. the maximum scalar 14-132 c Fluent Inc. Increased resolution will provide greater accuracy. Note that prePDF will generate an equilibrium flamelet corresponding to χst = 0.. Under Scalar Dissipation.5. The maximum scalar dissipation in the flamelet file (End χst ) should be the scalar dissipation at the extinction limit. the default value of 1 s−1 is usually sufficient. When only one flamelet is generated. See below for details. November 28. set the following parameters: Start (χst in Equation 14. The default value of 32 is enough to resolve the temperature distribution in most cases.1 and 0.e. but since the flamelet species and temperature are solved coupled and implicit in f space. the solution time and memory requirements increase linearly with the number of f grid points. # Grid Points specifies the number of laminar flamelets to be calculated.Modeling Non-Premixed Combustion Step 2c: Set the Flamelet Parameters In the Flamelet Generation panel. End is the scalar dissipation of the last flamelet if more than one laminar flamelet is being generated (i. this will be its selected scalar dissipation.9 that clusters the flamelets closer to the Start or End scalar dissipation values.5 will generate a flamelet library with equi-spaced scalar dissipation. # Grid Points for the Scalar Dissipation is greater than 1).1 and 0.4-2) is the scalar dissipation for the first flamelet in the library. 2001 . i.. In general. so the Start scalar dissipation should be set at a value near 0.

Later. The last flamelet in the file should be the flamelet at the extinction limit.4 for details. Create a custom field function called mean-scalar-dissipation as defined by the RHS of Equation 14. 2001 14-133 . See Section 14. then the maximum scalar dissipation in the flamelet file may be reduced to a value slightly higher than the maximum flow-field scalar dissipation. and not an extinguished flamelet. You may estimate the reacting flow-field scalar dissipation by following this approach: 1. You can also choose whether or not to use the Differential Diffusion and Include radiation options. Note that the maximum scalar dissipation value in the reacting flow field may be higher or lower than the scalar dissipation at the extinction limit.4. If the maximum scalar dissipation in the reacting flow field is significantly lower than the extinction limit value.. After the flamelet parameters have been defined.e. and determine the maximum value of the function. Solve the combustion problem in FLUENT using the equilibrium model. click Apply in the Flamelet Generation panel to register the changes. The value of the scalar dissipation at the extinction limit depends on the fuel and oxidizer composition. operating pressure. c Fluent Inc. 2. and thus determining the value may be sensitive to numerical parameters such as mixture fraction grid resolution in the flamelet computations. and chemistry model. November 28. prePDF automatically calculates an approximate value of the stoichiometric mixture fraction. you can use this solution as the starting point for your laminar flamelet model by simply reading in the new laminar flamelet PDF file. non-combusting) flamelet in the multiple flamelet file.4-4.4 The Laminar Flamelet Model dissipation at which reaction can be sustained. The scalar dissipation at the extinction limit can be estimated by performing a series of flamelet computations at increasing scalar dissipation values and examining the resulting flamelet profiles ! Do not include an extinguished (i.14.

Temperature is the globally lowest temperature expected. Note that Stoichiometric f is calculated at the mixture fraction location with the maximum equilibrium temperature.4-8). then import the flamelet and generate a PDF table. the Initial CFL value should be lowered. 2001 . TMIN in Equation 14. This value can be decreased 14-134 c Fluent Inc. Step 2d: Define the Operating Conditions for the Flamelet You can specify the flamelet operating pressure and the temperatures of the inlet streams using the Operating Conditions panel.4-9. The default value of 1500 K for Temperature Drop can be used for most cases involving hydrocarbon combustion. If the solution diverges before the first time step is complete. If the solution diverges. TMAX in Equation 14. After calculating the laminar flamelet (see Step 5.4-8. as described below: Min. Max. Subsequent time steps are continually multiplied by the Multiply Factor. November 28. If the solution diverges after the first time step.Modeling Non-Premixed Combustion Stoichiometric f. Temperature Increase is the maximum expected temperature increase due to heat gain into the domain (∆T + in Equation 14. Temperature is the maximum boundary (hot wall or inlet stream) temperature in the domain.. If you are creating a non-adiabatic flamelet. you will need to input the Nonadiabatic Flamelet Temperature Limits. this factor should be reduced. below). The first time step is calculated as the explicit diffusion stability-limited time step multiplied by the Initial CFL value. prePDF will automatically write out the flamelet to a standard flamelet file. and is thus an approximation of the actual stoichiometric mixture fraction. Setup −→Operating Conditions. you can adjust the values of Initial CFL and Multiply factor under Solution Controls to control the solution algorithm.4-9).. Temperature Drop is the maximum expected temperature drop due to heat loss from the domain (∆T − in Equation 14.

4. Finally. if you wish to use the double delta assumed shape PDF for the scalar dissipation. set the number of Scalar Dissipation Points to approximately the same number of mixture fraction points in your PDF table (Fuel Mixture Fraction Points in the Solution Parameters panel)..14. Under Scalar Dissipation. You can check whether the FLUENT solution is within the PDF table temperature bounds using the non-premixed-combustion-parameters text command and setting the Enable checking of PDF table temperature limits? option to yes. set the Scalar Dissipation Variance to a value greater than zero. Setup −→Flamelet Parameters. In problems involving extreme temperature conditions..4). 2001 14-135 . Please note that the assumed PDF option for scalar dissipation is available only for adiabatic multiple-flamelet cases. The default Automatic Distribution clustering in the mixture fraction coordinate is recommended.3. See Section 14.1 for more information about setting operating conditions. set the number of Fuel Mixture Fraction Points and Fuel Mixture Fraction Variance Points. it might be necessary to increase both the Temperature Drop and Temperature Increase values.. you will next set the scalar dissipation parameters in the Flamelet Parameters panel (Figure 14. Setup −→Solution Parameters. For adiabatic multiple-flamelet problems. c Fluent Inc. November 28. you will next define the PDF table parameters using the Solution Parameters panel.3. Step 3: Set the PDF Table Parameters Once you have defined the flamelet.. define −→ models −→ species −→non-premixed-combustion-parameters See Section 14.4 The Laminar Flamelet Model if the boundary conditions suggest moderate heat losses.1 for details about these parameters. You can cluster the mean scalar dissipation distribution in the PDF table by modifying the Distribution Center Point. Under Fuel Mixture Fraction.

Modeling Non-Premixed Combustion Figure 14. the mean and instantaneous scalar dissipation will be equal. you will be effectively ignoring turbulent fluctuations in the scalar dissipation..4: The Flamelet Model Parameters Panel ! If you set the Scalar Dissipation Variance to 0.. 2001 . File −→ Write −→Input. 14-136 c Fluent Inc.e.. i. November 28. menu item. Step 4: Save an Input File Next you can save an input file containing the flamelet definition and other specifications.. you will use the Calculate/Flamelet menu item. using the File/Write/Input. Step 5: Calculate the Flamelet To calculate the flamelet data.4. This can be important if you want to revisit your laminar flamelet setup because this setup is not stored in the PDF file..

you can continue the non-premixed combustion modeling procedure in FLUENT. November 28. The flamelet file will be in the standard file format. menu item. If the flamelet calculation does not converge. and then construct the PDF file.14. Step 6: Save the PDF File When prePDF has completed the PDF calculation. You cannot. reporting its progress in the text window. The procedures for setting up and solving a flamelet-based model in c Fluent Inc. prePDF will begin the flamelet calculation. File −→ Write −→PDF. When you are satisfied with the PDF file and you have saved it. modify the solution parameters and recalculate the PDF table unless you also import the original flamelet file. After the flamelet calculation is complete. with the File/Write/PDF. and then recalculate the flamelet data. Since the PDF table for multiple flamelets is three-dimensional. 2001 14-137 . and can be useful for monitoring and troubleshooting flamelet generation calculations. ! You can read the PDF file back into prePDF at a later time for postprocessing.4 The Laminar Flamelet Model Calculate −→Flamelet prePDF will immediately prompt you for the name of the flamelet file. These options are described below. and can be imported or merged with other flamelet files. prePDF will write a monitor file called FLAMELET.MON in your working directory. After you specify the file name. as described in later in this section.3. prePDF will write the flamelet to disk.. The flamelet profiles will be written to this file automatically when the calculation is complete. you can save the PDF file as usual. there are viewing options for both the instantaneous physical properties and the PDF integrated physical properties. This file contains the thermodynamic and chemistry information. decrease the Initial CFL (towards zero) and the Multiply factor (towards 1) in the Flamelet Generation panel..1. however. Just before the flamelet calculation. See Section 14...

) Display −→Property Curves. you can plot the specified variable for a constant value of Dimensionless Scalar Dissipation. using the Display/Scalar Dissipation menu item..4. (You can also plot the variable for a constant value of mixture fraction. 2001 . 14-138 c Fluent Inc.3.4. Display −→Scalar Dissipation A scalar dissipation distribution plot is shown in Figure 14. Figure 14.6.Modeling Non-Premixed Combustion FLUENT are the same as for other non-premixed combustion models.4. See Section 14.3 for details.. Step 7a: Postprocessing of Adiabatic Multiple-Flamelet Files Reviewing Instantaneous Values When you are plotting instantaneous values using the Property Curves panel (Figure 14.5: The Property Curves Panel Plotting the Scalar Dissipation Distribution You can also plot the distribution of scalar dissipation. November 28.5).

00 Fluent Inc. you must define how the threedimensional array of data points available in the look-up table is to be sliced. The look-up tables generated for multiple-flamelet systems contain the mean temperature.00E+00 0.00E+00 4. mixture fraction variance.00E+00 2..00E+00 5. which discrete independent variable (either f or χst. when you ask prePDF to display the look-up tables. Next. Display −→Flamelet PDF Table. Consequently. you will be displaying them sliceby-slice. you can view slices of the 3D flamelet-PDF table using the Flamelet-PDF-Table panel (Figure 14. November 28. and mean dimensionless scalar dissipation.7). density. and species mass fractions as a function of three quantities: mean mixture fraction.4 The Laminar Flamelet Model KEY 1..6: Scalar Dissipation Distribution Reviewing 3D Flamelet-PDF Tables For multiple-flamelet models.00E+00 Flamelet Number SCALAR DISSIPATION DISTRIBUTION prePDF V4. 2001 14-139 .e.00E+00 2. In the Flamelet-PDF-Table panel.00E+00 1.00E+00 6. i. you can select the variable to be plotted in the Plot Variable drop-down list.14.00E+00 4.d ) is to be held constant and whether the constant value is to be selected as a numerical Value or by discretization index (Slice number).00E+00 3.00E+00 S c a l a r D i s s i p a t i o n ( 1 / s ) 6.4.4. c Fluent Inc..00E+01 8. Figure 14.

A refinement factor of 1. Alternately.4.4. When this is the case. the panel shown in Figure 14.4. which determines the resolution of the plotted curve. you can set the Refinement Factor. select Value as the Plot type. click Display. November 28. To generate the plot (see Figure 14.Modeling Non-Premixed Combustion Figure 14. You can then select a slice of the 3D table that corresponds to a constant Scalar Dissipation Value or F-Mean Value. 2001 . you will select which discretized variable is to be constant (Scalar Dissipation or F-Mean) and then specify the Slice # (discretization index).0 (the default) implies that 14-140 c Fluent Inc. For example.8).7: The Flamelet-PDF-Table Panel If you specify Slice as the Plot type. Next. and supply the physical value of the selected quantity in the Value field. you may want to define a slice of the 3D look-up table based on a specific value of one of the independent quantities.7 requests a look-up table generated at the tenth discrete value of scalar dissipation.

yielding a smoother plot but requiring some time to compute. November 28.8E+03 1. Increasing this factor will cause prePDF to compute and display additional data points.00E+00 2.0E+02 0. click the Lookup button to access the data to be plotted and then click Display to display the plot.5E+03 T E M P E R A T U R E K 1.00E-01 3.14. Finally.2E+03 2.1 for c Fluent Inc.00 Fluent Inc. See Section 14.3.4.00E-01 8. you can view slices of the four-dimensional non-adiabatic flamelet tables using the Nonadiabatic-Table panel (Figure 14.4..00E-01 0.9E+02 5.. 2001 14-141 .50E-01 8. Display −→Nonadiabatic Table.00E-01 6.00E-01 4.00E+00 1.00E-01 2.9).00E-02 1.00E+00 F-MEAN SCALAR DISSIPATION SLICE NUMBER 10 MEAN FLAME TEMPERATURE FROM FLAMELET-PDF-TABLE prePDF V4.4 The Laminar Flamelet Model 1. Figure 14. The Nonadiabatic-Table panel is also used for viewing the non-adiabatic PDF tables for equilibrium chemistry models.8: Display of a Single Slice of a 3D Flamelet-PDF Table the plot will use the same number of discrete points that you requested in the Solution Parameters panel.8E+02 1.50E-01 SCALED-F-VARIANCE 5. Step 7b: Postprocessing of Non-Adiabatic Multiple Flamelet Files Reviewing Non-Adiabatic Flamelet PDF Tables For non-adiabatic flamelets.

In the case of non-adiabatic flamelets. In addition to varying the mean enthalpy and mean mixture fraction. except that the flamelet generation step is skipped. Display −→Scalar Dissipation Creating a PDF Table from Imported Laminar Flamelets The procedure for importing flamelets is very similar to the flamelet generation procedure described above. you can plot the scalar dissipation distribution using the Display/Scalar Dissipation menu item in the same way as for the adiabatic multiple-flamelet PDF tables. you can vary the display of the PDF table by changing the value of Slice # under Scalar dissipation. For the non-adiabatic multiple-flamelet PDF tables. there is the additional parameter of scalar dissipation. November 28.9: The Nonadiabatic-Table Panel for Flamelets more information about using this panel. 2001 . which gives the table a fourth “dimension”.Modeling Non-Premixed Combustion Figure 14.4. 14-142 c Fluent Inc.

. ! The parameters for the flamelet model and the solution process must be defined before you import the flamelet file. Step 2c: Scalar Dissipation and Flamelet Conversion Parameters If you are importing flamelets generated in physical space. prePDF will need to construct a mixture fraction profile from the species field (see Section 14. Then choose Adiabatic or Non-Adiabatic under Heat transfer options.10). Step 2b: Mixture Fraction Table Parameters You will next set the resolution of the mixture fraction mean and variance in the Solution Parameters panel.. because prePDF performs the mixture-fraction calculations and generates the PDF look-up table automatically after it reads the data from the flamelet file.4 The Laminar Flamelet Model Step 1: Activate Flamelet Import In the Define Case panel (Figure 14. November 28. Once you have enabled flamelet import... You can access the parameters for this conversion in the Flamelet Model Parameters panel (Figure 14. as described in Step 2d on page 14-134. such as with OPPDIF [147]. Step 2: Set the PDF Table Parameters Step 2a: Non-Adiabatic Table Parameters If you are modeling a non-adiabatic combustor. Setup −→Operating Conditions. Setup −→Solution Parameters. c Fluent Inc. you will need to set the Nonadiabatic Flamelet Temperature Limits in the Operating Conditions panel.5)... as described in Step 3 on page 14-135. Setup −→Case. select the Laminar Flamelets option under Chemistry models. you will next define the flamelet model parameters and solution parameters. Finally.4.4. select Import under Flamelet Options.2).4.14. 2001 14-143 .

you should check for the units of pressure reported in the file and input the appropriate conversion factor for the pressure to be in Pa.4.10: The Flamelet Model Parameters Panel The parameters for the flamelet import are as follows: Pressure Conversion Factor specifies a factor for converting pressure data to SI units. 2001 . since OPPDIF files report the pressure in Pa. this parameter should be set to 1. which are formatted files.. If the flamelet file does not contain mixture fraction data. Read From File is the default and recommended option. November 28..Modeling Non-Premixed Combustion Setup −→Flamelet Parameters. 14-144 c Fluent Inc. Figure 14.5 should be used to compute the mixture fraction.4. Mixture Fraction Calculation specifies which of the methods described in Section 14. If you are reading OPPDIF data. If you are importing standard flamelet files. prePDF will report this and use the Hydrocarbon Formula option instead.

. menu item: File −→ Import −→Standard Flamelets. Step 3: Import the Flamelet File After setting the parameters. as four-dimensional tables are being generated.. For OPPDIF flamelet files... use the File/Import/Standard Flamelets. By default. If the number of species in the flamelet file is larger than the species limit in prePDF. set the scalar dissipation parameters as described in Step 3 on page 14-135. prePDF will report the species data and then integrate with the β PDF to generate the PDF look-up table. Note that this process may take some time. After this. c Fluent Inc. the PDF integrations are performed. the species with the lowest mass fractions are filtered out. you can import the flamelet file. it will assume descending order.. use the File/Import/Oppdif Flamelets. After you specify the name of a standard format file to be imported.. 2001 14-145 . prePDF will ask you if the file was written for mixture fraction values in ascending (starting from the oxidizer inlet)..14.. The temperature curves are then constructed and the enthalpy domain is discretized. November 28. For standard format flamelet files. or descending (starting from the fuel inlet) order.4 The Laminar Flamelet Model Finally. After reading the flamelet file. menu item: File −→ Import −→Oppdif Flamelets.

3. You can then read this file back into prePDF. ! You can read the PDF file back into prePDF at a later time for postprocessing. you can save the PDF file as usual. with the File/Write/PDF. 14-146 c Fluent Inc.. using your text editor or the UNIX cat command. be sure to enclose the file names in quotation marks. FLAMELET-MODEL −→MERGE-FLAMELETS First. however. To perform the merging. modify the solution parameters and recalculate the PDF table unless you also import the original flamelet file. you will use the MERGE-FLAMELETS text command. You cannot.. prePDF will merge the flamelet data and write out the merged file.. After all names are entered. Postprocessing for the PDF look-up table data is the same as for the PDF table data resulting from flamelet generation (see Step 6 on page 14-137). you can use prePDF to merge them and write out a single file containing the multiple flamelets. If you have a number of single-flamelet files in the standard format. Merging Single Flamelet Files into a Multiple Flamelet Library If you have a number of single-flamelet files. File −→ Write −→PDF. menu item. you will need to merge them outside of prePDF. you will specify a name for the merged file and the number of single flamelet files. 2001 .Modeling Non-Premixed Combustion Step 4: Save and Postprocess the PDF File When prePDF has completed the PDF calculation. November 28. ! If your flamelet files have lowercase names. Then you will specify the name of each of the single flamelet files.1 for details.. See Section 14.

so you need not worry about capitalization within the keywords. which points to the location of this file. THERMODB. so formatting information is not relevant for them. This file must be present in the directory where you run prePDF or it must be accessed through an environment variable. (The prePDF flamelet filter is case-insensitive. November 28.DB. The Thermodynamic and Transport Databases prePDF uses a thermodynamic database and must be able to access the database file. TRANSPORT. you will have to manually edit the file and change the keywords to one of the supported types. and also the CHEMKIN [112] chemistry files used in the flamelet generation. which points to the location of this file. or it must be accessed through an environment variable. The flamelet files generated by OPPDIF software [147] or in OPPDIF format are binary. THERMO. Standard Flamelet Files The data structure for the standard flamelet file format is based on keywords that precede each data section. and these procedures will set the environment variables for you. you will be running prePDF using procedures supplied by Fluent Inc. TRANSPORTDB.4 The Laminar Flamelet Model Files for Flamelet Modeling In this section. In most installations.DB.14. This file must be present in the directory where you run prePDF. When the flamelet generation approach is used.) The following keywords are supported by the prePDF filter: • Header section: HEADER • Main body section: BODY c Fluent Inc. 2001 14-147 . prePDF also uses a transport database (for differential diffusion) and must be able to access the database file. information is provided about the standard flamelet files used for the flamelet generation and import. If any of the keywords in your flamelet data file do not match the supported keywords.

0000E+02 3.5644E+02 4.2651E-05 1.6643E-01 1.9819E-01 3.3393E+02 1.3055E+02 6.3000E-07 2.4122E-01 8.5897E-01 9.4175E-01 9.9655E+02 7.1698E-02 3.8456E-05 1.0000E+00 4.8061E-03 5.7114E-02 3.8522E-02 3.0013E+02 3.3038E-03 2.6268E+02 1.0647E-02 5.1403E+03 2.1967E-03 2.0085E+02 4.Modeling Non-Premixed Combustion • Number of species: NUMOFSPECIES • Number of grid points: GRIDPOINTS • Pressure: PRESSURE • Strain rate: STRAINRATE • Scalar dissipation: CHI • Temperature: TEMPERATURE and TEMP • Mass fraction: MASSFRACTION• Mixture fraction: Z Sample File A sample flamelet file in the standard format is provided below.6424E-03 8.9030E-04 2.0475E+02 5.2784E-02 1. BODY Z 0.7516E+03 2.2655E-02 6. NUMOFSPECIES 12 GRIDPOINTS 39 PRESSURE 1.2444E+03 2.4655E-02 1.2164E+03 14-148 c Fluent Inc.6222E-01 3.2962E+03 2.9469E+02 8.4702E+03 1.3027E+03 7.8775E+02 2.8473E-01 9.2800E-02 2.9767E+03 2. 2001 .3044E+03 1.2680E-02 8. Note that not all species are listed in this file. HEADER STRAINRATE 100.1876E-04 5.6304E-02 4.5420E-02 1.2766E+03 2.0000E+00 3.6637E-03 2.2531E-02 4.4701E-04 3.1780E-06 9.4700E-03 4.1435E-03 1.9518E-01 2.3634E+02 1.9025E-01 TEMPERATURE 3.1493E+03 2.2382E+02 6. November 28.0637E-01 6.8260E+02 9.9401E-03 1.

.1469E-05 2.4355E+03 4.0671E+03 1.5658E-01 1. If any of the species in the flamelet file do not exist. .8792E+03 9.7414E-07 7. . prePDF will issue an error message and halt the calculation.5159E-02 4.3011E-06 2.4296E-02 3. If this occurs. . or remove the species from the flamelet file.5025E+02 3.4359E-05 2.2445E-08 0.3237E-03 1.6847E+02 8.0370E-07 1.3917E-03 5.7345E-03 2.1281E-03 2.8290E-05 5. .7873E-05 3.0248E+02 1.0916E-03 2.8996E-01 MASSFRACTION-CH4 .1556E-05 3.8312E-05 1.7418E-06 2.7496E+02 3. November 28. You should not remove a species from the flamelet data file unless its species concentration is very small (10−3 or less) throughout the flamelet profile.9341E-12 0. .4290E-07 1. . .7551E-11 7.2527E-01 9.5281E-07 1.6655E+03 5. 1. If you remove a low-concentration species.7135E-01 2.6807E-04 3.3555E-03 1.scm.0000E+00 1.6720E-05 6.9063E-03 1. .DB and thermodb.6359E-01 9.4 The Laminar Flamelet Model 2.4284E-03 2.6530E+02 7.2354E-07 7.14. .2615E-03 6.2143E-14 0.0888E-05 3.6996E-06 6.1906E-04 5.3768E-05 1. you can either add the missing species to the databases (as described in Section 14.0471E-13 0.4323E-04 4.9788E-02 6.0939E+02 MASSFRACTION-H2 3.0000E+02 3.1573E-01 8. but the accuracy of the FLUENT calculation will otherwise be unaffected.2235E-05 1.3038E-06 2.7470E-09 8.2730E+02 3.0000E+00 1.1986E+03 3.3302E-03 5.7434E-03 7.5775E-01 9.8269E-04 4.4805E+02 3.3107E-06 1.9814E-01 .0000E+00 Missing Species prePDF will check whether all species in the flamelet data file exist in the thermodynamic properties databases THERMO. .2016E-03 3.6979E-06 2.5).3684E-05 1.8669E-08 8.3525E-05 4.2484E-05 3.0484E-04 2. . 2.1422E-03 4.5814E-01 .8720E-09 5.2219E-05 1.0000E+00 . . .1905E-08 3.4320E-04 3.7564E-03 3. . you will not have the species concentrations available for viewing in the FLUENT calculation. 2001 .7141E-03 2. 4. MASSFRACTION-O 6.0000E+00 1.5872E-05 4.8919E-10 2.7472E-02 1.4244E-02 1.6385E-05 3. 14-149 c Fluent Inc. .8179E-06 2.

When you import the file. The chemistry files are written in the standard CHEMKIN format. to be used as a basis to perform the single-flamelet calculations.x/db/ where path is the directory where you have installed your Fluent Inc. you will have to add it (as described in Section 14. software and the variable x corresponds to your release version.5).0.1).g. to reflect the loss of any species you have removed from the file.. If the number of species used in the flamelet calculation is greater than n. Ordering of the Flamelet Data The flamelet files are written in either ascending (starting from the oxidizer inlet. ⇓ 14-150 c Fluent Inc.3.Modeling Non-Premixed Combustion ! If you choose to remove any species. Chemistry Files Several chemistry files accompany prePDF. 0 for prePDF 4.Inc/prepdf4. or descending (starting from the fuel inlet. prePDF will automatically select the n species with the largest concentration for inclusion in the PDF file. where f = 0). Up to 100 species can be included in the flamelet calculation. prePDF will ask you to specify the order in which the file has been written. be sure to also update the number of species (keyword NUMOFSPECIES) in the flamelet data file. If a species with relatively large concentration is missing from the prePDF thermodynamic databases. 2001 . where n is the maximum number of species specified in the Memory Allocation panel (see Section 14. and are provided on the distribution CD in the following directory: path/Fluent. November 28. where f = 1) mixture fraction values. Removing a high-concentration species from the flamelet file is not recommended. e.

methanol40. HO2 formation and consumption. November 28. kee58. skeletal25. glarborg152. smooke46. 22 species and 67 reversible reactions.1 on p. 263 in [174]. 1787 in [221]. 17 species and 25 reversible reactions (35 reactions if the forward and backward steps are counted separately). and CH3 OH consumption. 33 species and 152 reversible reactions. drake67. From Table 1 on p.che: Glarborg mechanism for hydrocarbon oxidation up to C2 . reduced25. 262 in [174]. 270 in [174]. From the Table on p.che.che: Skeletal mechanism for methane oxidation.che: A chemical kinetic mechanism for the oxidation of heptane. The mechanism consists of H2 -O2 chain reactions. 20 species and 42 reversible reactions. 17 species and 25 reversible reactions (35 reactions if the forward and backward steps are counted separately).2 on p.che: Kee mechanism for methane oxidation. 296 in [29]. CH2 OH consumption. 161 in [220]. 16 species and 40 reactions. 2001 . 18 species and 58 reversible reactions. From Table B.1 in [179].che: Methane combustion. recombination reactions. From Table 7 on p. CHO consumption. 14-151 c Fluent Inc. CO-CO2 mechanism.4 The Laminar Flamelet Model Description of Chemistry Files Short descriptions of and references for the available chemistry files are presented below. From Chapter 16 and Table 1.che: Mechanism for methanol combustion.4 on p.14. 154 in [53]. and end with the extension . 17 species and 46 reversible reactions. H2 O2 formation and consumption. The files are named by the main fuel or mechanism name and the number of reactions. NOx chemistry is also included.che: Skeletal mechanism for methane oxidation. From Table B. CH2 O consumption. heptane42. From Table 1 on p. From Table B.che: Mechanism for the CO-H2 -N2 system.

DB. edit the file thermodb. you will need to add the thermodynamic data to the THERMO. for species thermodynamic properties (see [112] for information on the parameters and the format required for the THERMO.5 Adding New Species to the prePDF Database prePDF uses the CHEMKIN database [112]. enclosed within round parentheses.0) and add in the new species from prepdf.DB file).scm. and also ensure that your editor does not insert carriage-returns to break up the inserted Scheme lists. 0 for fluent6. From Chapter 10 and Table 1.scm to thermodb. 2.scm. and run FLUENT from the local directory where thermodb. hydrogen37. named thermodb.Inc/fluent6. You can use prePDF to generate the required thermodb.che: Mechanism for H2 combustion. NOx chemistry is also included.Modeling Non-Premixed Combustion hydrogen18. November 28..1 on p. • If you would like to store the new species permanently.1 in [179].scm file: 1.DB file. Generate a FLUENT property file with a default name prepdf.scm. Be careful to keep the Scheme lists. Calculate the PDF look-up table in prePDF with the new species and the new THERMO.scm is. as well as to the corresponding FLUENT database file. It is recommended that 14-152 c Fluent Inc. e. intact. 14. File −→ Write −→Thermodb.. 179 in [179]. 3. 9 species and 18 reactions.. From Table 11. 13 species and 37 reactions.che: Mechanism for H2 combustion.scm in the path/Fluent.scm. If you wish to add a new species. You now have two choices: • Rename prepdf.DB database file. THERMO. 2001 .g.x/cortex/lib/ installation directory (where path is the directory in which you have installed FLUENT and the variable x corresponds to your release version.

14. November 28. 2001 14-153 .5 Adding New Species to the prePDF Database you save a backup copy of thermodb.scm before making any changes. c Fluent Inc.

Modeling Non-Premixed Combustion 14-154 c Fluent Inc. November 28. 2001 .