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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 (CO2 , H2 O, O2 , 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


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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.

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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]

Zi − Zi,ox
f= (14.1-1)
Zi,fuel − Zi,ox

where Zi 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 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


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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:

ffuel + fsec + fox = 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, ffuel and fsec , cannot vary independently; their values are valid
only if they are both within the triangle OBC shown in Figure 14.1.2.

fox

A fsec
1

1
C

O
B
0 1
ffuel

Figure 14.1.1: Relationship of ffuel , fsec , and fox

FLUENT discretizes the triangle OBC as shown in Figure 14.1.2. Es-


sentially, the primary mixture fraction, ffuel , 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:

fsec = psec × (1 − ffuel ) (14.1-3)

where psec is the normalized secondary mixture fraction and is the value
at the intersection of a line with the secondary mixture fraction axis.

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14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

1 C

p
sec

f sec

O B
0
f fuel 1

Figure 14.1.2: Relationship of ffuel , fsec , and psec

Note that unlike fsec , psec is bounded between zero and one, regardless
of the ffuel value.
An important characteristic of the normalized secondary mixture frac-
tion, psec , is its assumed statistical independence from the fuel mixture
fraction, ffuel . Note that unlike fsec , psec 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 fsec .

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


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Modeling Non-Premixed Combustion

 
∂ µt
(ρf ) + ∇ · (ρ~v f ) = ∇ · ∇f + Sm + Suser (14.1-4)
∂t σt

The source term Sm is due solely to transfer of mass into the gas phase
from liquid fuel droplets or reacting particles (e.g., coal). Suser is any
user-defined source term.
In addition to solving for the mean mixture fraction, FLUENT solves a
0
conservation equation for the mean mixture fraction variance, f 2 [105]:

 
∂  02   µt   
ρf + ∇ · ρ~v f 0 2 = ∇ · ∇f 0 2 + Cg µt ∇2 f − Cd ρ f 0 2 + Suser
∂t σt k
(14.1-5)
0
where f = f − f . The constants σt , Cg , and Cd take the values 0.85,
2.86, and 2.0, respectively, and Suser is any user-defined source term.
The mixture fraction variance is used in the closure model describing
turbulence-chemistry interactions (see below).
0
2 are obtained from
For a two-mixture-fraction problem, ffuel and ffuel
02
Equations 14.1-4 and 14.1-5 by substituting ffuel for f and ffuel for f 0 2 .
fsec is obtained from Equation 14.1-4 by substituting fsec for f . psec is
then calculated using Equation 14.1-3, and p0sec 2 is obtained by solving
02
Equation 14.1-5 with psec substituted for f . Solution for psec instead of
02
fsec 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 psec and fsec are relatively insensitive to
ffuel , and therefore p0sec
2 is essentially the same as f 0 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 µt is the subgrid-scale viscosity.
A transport equation is not solved for the mixture fraction variance.
Instead, it is modeled as

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14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

2
f 0 2 = Cvar L2sgs |∇f | (14.1-6)

where
Cvar = user-adjustable constant
Lsgs = 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

(air/fuel)actual
φ= (14.1-8)
(air/fuel)stoichiometric

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

φ
f= (14.1-10)
φ+r

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).


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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 :

φi = φi (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, ffuel , and the secondary partial fraction, psec :

φi = φi (ffuel , psec ) (14.1-12)

In Equations 14.1-11 and 14.1-12, φi represents the instantaneous species


mass fraction, density, or temperature. In the case of non-adiabatic
systems, this relationship generalizes to

φi = φi (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):
"Z #
X X T

H = mj H j = mj cp,j dT + h0j (Tref,j ) (14.1-14)
j j Tref,j

If a secondary stream is included,

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14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

φi = φi (ffuel , psec , 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 φi (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 System 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


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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, frich . In fuel-rich regions (e.g., equivalence
ratio greater than 1.5 ) when the instantaneous mixture fraction
exceeds frich , 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 =frich ) 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 =frich ). 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 frich = 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.

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14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

Note that the species included in the equilibrium calculation should


probably not include NOx species, as the NOx reaction rates are
slow and should not be treated using an equilibrium assumption.
Instead, NOx concentration is predicted most accurately using the
FLUENT NOx 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 NOx 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.


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Modeling Non-Premixed Combustion

Mass Fraction, Y and Enthalpy, h


h

Y
F

Y
O Y
P

0 f st 1
Mixture Fraction, f

Figure 14.1.3: Species Mass Fractions and Enthalpy Derived Using the
Flame Sheet Approximation

KEY
1.00E+00

CH4
O2
8.00E-01

M
o
l
CO2 e
F
6.00E-01

r
H2O a
c
t
4.00E-01

N2 i
o
n
2.00E-01

CO
H2 0.00E+00

0.00E+00 2.00E-01 4.00E-01 6.00E-01 8.00E-01 1.00E+00

Mixture Fraction F

CHEMICAL EQUILIBRIUM prePDF V4.00

INSTANTANEOUS SPECIES COMPOSITION Fluent Inc.

Figure 14.1.4: Species Mole Fractions Computed Based on Chemical


Equilibrium

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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,

1X
p(f ) ∆f = lim τi (14.1-16)
T →∞ T
i

where T is the time scale and τi 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.

ƒ ƒ
∆ƒ

τ τ
i i

p(ƒ)

Figure 14.1.5: Graphical Description of the Probability Density Func-


tion, p(f )


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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

Z 1
φi = p(f )φi (f )df (14.1-17)
0

for a single mixture fraction system. When a secondary stream exists,


the average values are calculated as

Z 1Z 1
φi = p1 (ffuel )p2 (psec )φi (ffuel , psec )dffuel dpsec (14.1-18)
0 0

where p1 is the PDF of ffuel and p2 is the PDF of psec . Here, statis-
tical independence of ffuel and psec is assumed, so that p(ffuel , psec ) =
p1 (ffuel )p2 (psec ).
Similarly, the true time-averaged fluid density, ρ, can be computed as

Z 1
1 p(f )
= df (14.1-19)
ρ 0 ρ(f )

for a single mixture fraction system, and

Z 1Z 1
1 p1 (ffuel )p2 (psec )
= dffuel dpsec (14.1-20)
ρ 0 0 ρ(ffuel , psec )

when a secondary stream exists. ρ(f ) or ρ(ffuel , psec ) 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.

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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 p1 (ffuel ) and
p2 (psec )) 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 0 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

 q

 f = f − qf 0 2
 0.5,
p(f ) = f = f + f 02 (14.1-21)

 0.5,

0, elsewhere

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

p(f)

0.5

0
0 f f
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 02:

f α−1 (1 − f )β−1
p(f ) = R (14.1-22)
f α−1 (1 − f )β−1 df

where
" #
f (1 − f )
α=f −1 (14.1-23)
f 02

and
" #
f (1 − f )
β = (1 − f ) −1 (14.1-24)
f 02

Figures 14.1.7 and 14.1.8 show the form of the β function for two condi-
tions of f and f 0 2 .

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14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

KEY
5.53E+00

4.43E+00

P
r
o
b
a
b
i 3.32E+00
l
i
t
y
D
e
n 2.21E+00
s
i
t
y

1.11E+00

0.00E+00

0.00E+00 2.00E-01 4.00E-01 6.00E-01 8.00E-01 1.00E+00

Mixture Fraction F

BETA PROBABILITY DENSITY FUNCTION prePDF V4.00

F-Bar = 3.00E-01, F-Fluc = 5.00E-03. Fluent Inc.

Figure 14.1.7: β-Function PDF Shapes for f = 0.3 and f 0 2 = 0.005

KEY
1.63E+01

1.30E+01

P
r
o
b
a
b
i 9.78E+00
l
i
t
y

D
e
n 6.52E+00
s
i
t
y

3.26E+00

0.00E+00

0.00E+00 2.00E-01 4.00E-01 6.00E-01 8.00E-01 1.00E+00

Mixture Fraction F

BETA PROBABILITY DENSITY FUNCTION prePDF V4.00

F-Bar = 1.00E-01, F-Fluc = 1.00E-02. Fluent Inc.

02
Figure 14.1.8: β-Function PDF Shapes for f = 0.1 and f = 0.01


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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,
0 0
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, ffuel , and the secondary partial fraction, psec , and
the order of the calculations is different, as shown in Figure 14.2.2.)

PDF Shape
¯ ƒ´ 2 )
p(ƒ) = p (ƒ,

Chemistry Model
φ i (ƒ)

1
φ i = ∫ p(ƒ) φ i (ƒ) dƒ
o

Look-up Table φi = φi (ƒ, ƒ ´ 2 )

Figure 14.1.9: Logical Dependence of Averaged Scalars φi on f , f 0 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

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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

φi = φi (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

Z 1
φi = φi (f, H ∗ )p(f )df (14.1-26)
0

Determination of φi in the non-adiabatic system thus requires solution


of the modeled transport equation for time-averaged enthalpy:
!
∂ kt
(ρH ∗ ) + ∇ · (ρ~v H ∗ ) = ∇ · ∇H ∗ + Sh (14.1-27)
∂t cp

where Sh 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 0 2 , and
H ∗ in non-adiabatic single-mixture-fraction systems.
When a secondary stream is included, the scalar dependence becomes

φi = φi (ffuel , psec , 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
¯ ƒ´ 2 )
p(ƒ) = p (ƒ,

Chemistry Model
φ i (ƒ, H * )

1
φ i = ∫ p(ƒ) φ i (ƒ,H* )dƒ
o

Look-up Table φi = φi (ƒ, ƒ ´ 2,H*)

Figure 14.1.10: Logical Dependence of Averaged Scalars φi on f , f 0 2 ,


H ∗ , and the Chemistry Model (Non-Adiabatic, Single-Mixture-Fraction
Systems)

Z 1Z 1
φi = φi (ffuel , psec , H ∗ )p1 (ffuel )p2 (psec )dffuel dpsec (14.1-29)
0 0

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

Q wall or Q radiation

Fuel f=1

Oxidant 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

Liquid Fuel or
Oxidant
Pulverized Coal

(c) Dispersed Phase Heat or Mass Transfer (e.g.,


Liquid Fuel or Coal Combustion)

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 φi (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% CH4 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 CH4 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% O2 and 79% N2 ) 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:

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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% CH4 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
CH4 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% O2 and 79% N2 ). 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% CH4
f=1
40% CO

21% O2
f=0
79% N2

(a) Simple Fuel/Oxidant Diffusion Flame


35% O 2
65% N 2

f=0
60% CH 4
f=1
40% CO
35% O2
f=0
65% N 2

(b) Diffusion System Using Multiple Oxidant Inlets

60% CH 4
20% CO
f=1
10% C3H8
10% CO2
21% O2
f=0
79% N2

60% CH 4
20% CO f=1
10% C3H8
10% CO2

(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 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 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

ṁfuel + ṁrecyc fexit = (ṁfuel + ṁox + ṁrecyc )fexit (14.1-30)

or

14-26
c Fluent Inc. November 28, 2001
14.1 Description of the Equilibrium Mixture Fraction/ PDF Model

ṁfuel
fexit = (14.1-31)
ṁfuel + ṁox

where fexit is the exit mixture fraction (and the mixture fraction at the
flue gas recycle inlet), ṁox is the mass flow rate of the oxidizer inlet,
ṁfuel is the mass flow rate of the fuel inlet, ṁrecyc is the mass flow rate
of the recycle inlet.
If a secondary stream is included,

ṁfuel
ffuel,exit = (14.1-32)
ṁfuel + ṁsec + ṁox

and

ṁsec
psec,exit = (14.1-33)
ṁsec + ṁox

.
m
R

fexit
.
m f=1
F

. fexit
m f=0
O

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 φi (temperature, density and species mass fractions)
to the values of f , fs0 2 , and H ∗ . Note that the scaled mixture fraction
variance is used for tabulation, where fs0 2 is defined as

02 f 02
fs = (14.2-1)
0.25f (1 − f )

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 0 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:
1
Integration: φ = ∫ p(ƒ ) φ ( ƒ, H*)d ƒ
i i
o

Look-up Table
φ i = φi ( ƒ, ƒs ′ , H*)
2

FLUENT:
1. Solve ƒ, ƒ ′ , H*
2

2. Look up Scalars φi

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 Yi 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 p1 and p2 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 Systems

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 0 2 at a point in the flow domain, the time-averaged
mean value of mass fractions, density, or temperature (φi ) at that point
can be obtained from the table. FLUENT first uses Equation 14.2-1
to compute the scaled mixture fraction variance fs0 2 because the single-
mixture-fraction look-up tables contain property data as a function of f
0 0
and fs2 , 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: φ = φ (ƒfuel ,p ,H*)
i i sec

Look-up Table
φ = φ (ƒfuel ,p ,H*)
i i sec

FLUENT:
´2
1. Solve ƒfuel ,ƒfuel ,p ,p´2 ,H*
sec sec
2. Look up scalars φ
i
3. Compute p1 (ƒfuel )
4. Compute p2(psec )
5. Compute φi

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

Scaled
Variance

Mean
Mixture
Fraction

Figure 14.2.3: Visual Representation of a Look-Up Table for the Scalar φi


as a Function of f and f 0 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 φi as a function of the fuel mixture
fraction ffuel and the secondary partial fraction psec (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 Systems

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

Secondary
Partial
Fraction

Fuel
Mixture
Fraction

Figure 14.2.4: 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. 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 0 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 ffuel , psec , 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

normalized
heat loss/gain
n+1

normalized
heat loss/gainn

normalized
Scalar heat loss/gainn-1
Value

Scaled
Variance

Mean
Mixture
Fraction

Figure 14.2.5: Visual Representation of a Look-Up Table for the Scalar


φi as a Function of f and f 0 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

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 14.2.6: Visual Representation of a Look-Up Table for the Scalar


φi as a Function of ffuel , psec , 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 , fs0 2 f , fs0 2 , H ∗
two mixture fractions ffuel , psec ffuel , psec , 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 0 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
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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:


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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 0 2 (or on
ffuel and psec ). 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

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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.


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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 (CO2 and
H2 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

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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


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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

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14.3 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. If you are considering S (sulfur), you will also need to add SO2 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


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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


(CH4 , C2 H4 , 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


CH4 (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


H2 O(l). Include the liquid water content as part of the fuel compo-
sition. Alternately, the water content can be included using vapor
phase H2 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.

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14.3 User Inputs for the Non-Premixed Equilibrium Model

• Combustion products should always include CO2 and H2 O. In ad-


dition, you may want to include CO and H2 . Note that H2 should
not be included alone as it is produced in the water-gas shift reac-
tion, CO + H2 O −→ CO2 + H2 .

• If your fuel composition is known empirically (e.g., C0.9 H3 O0.2 ),


use the option for an empirically-defined stream (see Step 3).

• For hydrocarbon combustion systems, it is recommended that you


include C(s) and H2 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 SO2 and
S(l), where SO2 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 SO2 , H2 S,
COS, S(l), CS2 , and S2 .

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 NOx species, as the NOx reaction rates are slow and should not
be treated using an equilibrium assumption. Instead, the NOx concentra-
tion is predicted most accurately using the FLUENT NOx postprocessor,
where finite-rate kinetics are included. (See Section 17.1.) Note that it
is not important to include NOx predictions with the combustion simu-
lation since the NOx 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,


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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% CH4 ,
20% CO, 10% CO2 , and 10% C3 H8 . 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.

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14.3 User Inputs for the Non-Premixed Equilibrium Model

Figure 14.3.5: The Composition Panel in prePDF


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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 CO2 ), 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 CH4 at 300 K, prePDF
will correct the fuel to 0.35 C(S), 0.14 CH4 , 0.009 CO, 0.1552 CO2 , and
0.3596 H2 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


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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:

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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-


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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.

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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:

CH4 + 2O2 → CO2 + 2H2 O

prePDF requires that you input the molar stoichiometric coefficients as


follows for this simple system: 1 for CH4 , 2 for O2 , −1 for CO2 , and −2
for H2 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


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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% CH4 and 60% CO by volume. Two moles
of O2 are required for each CH4 and 0.5 moles of O2 are required for
each mole of CO. The molar stoichiometric coefficient for O2 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

(0.4CH4 + 0.6CO) + 1.1O2 → CO2 + 0.8H2 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 CH4 , and one inlet of O2 . A single reaction
will be defined:

CH4 + CO + 2.5O2 → 2CO2 + 2H2 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

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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


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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

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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
0
fs2 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 fs0 2 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
psec 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 psec . 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 psec . 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
fsec is discussed below. You can then use Equation 14.1-3
to determine the corresponding value for psec . 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 ffuel 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 fsec exceeds the limit. (Note
that it is the secondary mixture fraction fsec and not the par-
tial fraction psec 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:

frich ≈ 2.0fs (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

CH3 OH + 1.5(O2 + 3.76N2 ) → CO2 + 2H2 O + 5.64N2 (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 CH3 OH + r(O2 + 3.76N2 ) → (φ + r) Products (14.3-5)

where r = 6.435. Using Equation 14.1-10, the stoichiometric mixture


fraction (φ = 1.0) is then

φ 1
fs = = = 0.134 (14.3-6)
φ+r 7.435

and the fuel rich mixture fraction, taken at φ = 2.0, is


c Fluent Inc. November 28, 2001 14-67
Modeling Non-Premixed Combustion

2
frich = = 0.237 (14.3-7)
8.435
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% CH4 and 40% CO:

(0.6CH4 +0.4CO)+z(O2 +3.76N2 ) → xCO2 +yH2 O+3.76zN2 (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, fsec (not secondary partial fraction,
psec ).

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 CH4 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 0 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 0 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

KEY
1.00E+00

CH4
O2
8.00E-01

M
o
l
CO2 e

F
6.00E-01

r
H2O a
c
t
4.00E-01

N2 i
o
n
2.00E-01

CO
H2 0.00E+00

0.00E+00 2.00E-01 4.00E-01 6.00E-01 8.00E-01 1.00E+00

Mixture Fraction F

CHEMICAL EQUILIBRIUM prePDF V4.00

INSTANTANEOUS SPECIES COMPOSITION Fluent Inc.

Figure 14.3.11: Instantaneous Species Mole Fractions Derived From the


Equilibrium Chemistry Calculation

KEY
3.28E+03

2.62E+03

T
e
m
p 1.97E+03

e
r
a
t 1.31E+03

u
r
e
6.56E+02

0.00E+00

0.00E+00 2.00E-01 4.00E-01 6.00E-01 8.00E-01 1.00E+00

Mixture Fraction F

CHEMICAL EQUILIBRIUM prePDF V4.00

INSTANTANEOUS TEMPERATURE (KELVIN) Fluent Inc.

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

KEY
3.28E+03

2.62E+03

T
e
m
p 1.97E+03

e
r
a
t 1.31E+03

u
r
e
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-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 fs0 2 = 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

2.3E+03

1.9E+03
T
E
M
P 1.5E+03
E 2.50E-01
R
A
T 2.00E-01
U
R 1.1E+03
E 1.50E-01
K SCALED-F-VARIANCE
1.00E-01
7.0E+02
5.00E-02

3.0E+02 0.00E+00

0.00E+00 2.00E-01 4.00E-01 6.00E-01 8.00E-01 1.00E+00

F-MEAN

PDF TABLE - CHEMICAL EQUILIBRIUM prePDF V4.00

MEAN FLAME TEMPERATURE Fluent Inc.

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 ffuel , psec 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

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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.


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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)

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14.3 User Inputs for the Non-Premixed Equilibrium Model

2.4E+03

2.0E+03
T
E
M
P 1.6E+03
E 2.50E-01
R
A
T 2.00E-01
U
R 1.1E+03
E 1.50E-01
K SCALED-F-VARIANCE
1.00E-01
7.2E+02
5.00E-02

3.0E+02 0.00E+00

0.00E+00 2.00E-01 4.00E-01 6.00E-01 8.00E-01 1.00E+00

F-MEAN

MEAN ENTHALPY SLICE NUMBER 23 prePDF V4.00

MEAN FLAME TEMPERATURE FROM 3D-PDF-TABLE Fluent Inc.

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

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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


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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

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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


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.

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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 tem-
perature Tadiabatic 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 0 2 (and H ∗ if the system is non-adiabatic or χst,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 (psec ) 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.

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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:

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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.

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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 Readable Recommended


prePDF 4? in FLUENT? 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 yes yes Read input or PDF
mixture fraction) file into prePDF 4,
recalculate PDF ta-
ble, and write a
PDF file in FLU-
ENT 6 format.
prePDF 2 (two yes no Read PDF file into
mixture fractions) 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
0
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

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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 Physical 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

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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-


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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.


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Modeling Non-Premixed Combustion

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

Contours of Mean Mixture Fraction

Figure 14.3.26: Predicted Contours of Mixture Fraction in a Methane


Diffusion Flame

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

Contours of Mass fraction of co2

Figure 14.3.27: Predicted Contours of CO2 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


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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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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., C3 H8 , CH4 , CO, CO2 ,
H2 O(l), H2 O, H2 , OH, H, O, C(s), O2 , and N2 ).
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 C3 H8 and CO,
the fuel stream composition defined in the Composition panel
would be C3 H8 =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.


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Proximate Analysis Weight % kg Moles Mole


(DAF) (DAF) Fraction
(DAF)
Volatiles 30
C3 H8 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, H2 O(l). The moisture can also be
defined as water vapor, H2 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 H8 , CH4 , CO, CO2 ,
H2 O(l), H2 O, H2 , OH, C(s), O2 , and N2 ). 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., C3 H8 , CH4 , CO, CO2 ,
H2 O(l), H2 O, H2 , OH, H, O, C(s), O2 , and N2 ).
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 H8 , CH4 , CO, CO2 ,
H2 O(l), H2 O, H2 , OH, C(s), O2 , and N2 ). 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.


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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):
– LCVcoal,DAF = 35.3 MJ/kg
– LCVchar,DAF = 32.9 MJ/kg
You can compute the heating value of the volatiles as

35.3 MJ/kg − 0.696 × 32.9 MJ/kg


LCVvol =
0.304
or

LCVvol = 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:


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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
O2 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

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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 × 106 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 NOx ).
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.

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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 NOx 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 NOx 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.


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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].

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14.4 The Laminar Flamelet Model

turbulent flame
laminar flamelet structure
(see detail below)

flame

fuel oxidizer

x
velocity (ufuel) velocity (uox)

velocity velocity
gradient (afuel) gradient (aox)

temperature (Tfuel ) temperature (Tox )

fuel composition oxidizer composition

fuel-oxidizer distance

Figure 14.4.1: Laminar Opposed-Flow Diffusion Flamelet


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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 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 as can be related to
the scalar dissipation at the position where f is stoichiometric by [176]:
 
as exp −2[erfc−1 (2fst )]2
χst = (14.4-2)
π

where
χst = scalar dissipation at f = fst
as = characteristic strain rate
fst = 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 = 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
Z Z
φ= φ(f, χst )p(f, χst ) df dχst (14.4-3)

where φ is a representative scalar, such as a species mass fraction, tem-


perature, 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 0 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 0 2
χst = (14.4-4)
k

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 0 2 . The multiple-flamelet tables have the additional dimension χst .
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, Yi ,

∂Yi 1 1 ∂ 2 Yi
ρ = ρχ + Si
∂t 2 Lei ∂f 2
" #
1 ∂Yi 1 ∂Lei
− ρχ 2
2 ∂f Lei ∂f
   
1 ∂Yi 1 1 ∂ρχ cp ∂(k/cp )
− 1− + ρχ (14.4-5)
2 ∂f 2 Lei ∂f k ∂f

and one equation for temperature:

∂T 1 ∂2T 1 X ∗
ρ = ρχ 2 − H i Si
∂t 2 ∂f cp i

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14.4 The Laminar Flamelet Model

" #
1 ∂cp X 1 ∂Yi ∂T
+ ρχ + cp,i
2cp ∂f i
Lei ∂f ∂f
" #
1 X
− 4σp Xi ai (T 4 − Tb4 ) (14.4-6)
cp i

The notation in Equations 14.4-5 and 14.4-6 is as follows: Yi , T , ρ, and


f are the ith species mass fraction, temperature, density, and mixture
fraction, respectively. Lei is the ith species Lewis number, as defined
in Equation 13.1-4. k, cp,i , and cp are the thermal conductivity, ith
species specific heat, and mixture-averaged specific heat, respectively.
Si is the ith species reaction rate, and Hi∗ 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]:

p  2 
as 3( ρ∞ /ρ + 1)
χ(f ) = p exp −2[erfc−1 (2f )]2 (14.4-7)
4π 2 ρ∞ /ρ + 1

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, Xi is the ith species mole fraction, ai are polynomial
coefficients for the Planck mean absorption coefficients (taken from [83]),
and Tb 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 Lei = 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
Lei = 1 setting. This default is recommended, especially for highly dif-
fusive species such as H2 . The differential diffusion option should be
used only to “tweak” a Lei = 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 Tmin and Tmax . 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, Tmin (f, χ), is calculated as the mini-
mum of the temperature from the flamelet calculation at point (f ,χ) and
Tad (f )− ∆T − , but cannot be lower than the globally lowest temperature
in the flamelet calculation, TMIN :

Tmin (f, χ) = max(TMIN , min[(Tad (f ) − ∆T − ), Tfl (f, χ)]) (14.4-8)

The top temperature curve, Tmax (f, χ), is calculated as the maximum
of the maximum environment temperature defined by you, TMAX , the
temperature from the flamelet calculation at point f , and Tad (f )+ ∆T + :

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14.4 The Laminar Flamelet Model

Tmax (f, χ) = max(TMAX , Tad (f ) + ∆T + , Tfl (f, χ)) (14.4-9)

where
f = mixture fraction
χ = scalar dissipation
TMIN = globally lowest temperature
TMAX = 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
Tfl = temperature in flamelet profile
Tad (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:
Tmean (fmean , fvar , H ∗ , χ)
Yi,mean (fmean , fvar , H ∗ ) for χ = 0 (i.e., equilibrium solution)
Yi,mean (fmean , fvar , χ) for χ 6= 0
ρmean (fmean , fvar , 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 fC and fH , where fC
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

b − box
f= (14.4-10)
bfuel − box
where

YC YH YO
b=2 + 0.5 − (14.4-11)
Mw,C Mw,H Mw,O

YC , YH , and YO are the mass fractions of carbon, hydrogen, and


oxygen atoms, and Mw,C , Mw,H , and Mw,O are the molecular

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14.4 The Laminar Flamelet Model

weights. box and bfuel 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:

YN − YN,ox
f= (14.4-12)
YN,fuel − YN,ox

where YN is the elemental mass fraction of nitrogen along the


flamelet, YN,ox is the mass fraction of nitrogen at the oxidizer inlet,
and YN,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.

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14.4 The Laminar Flamelet Model

Figure 14.4.2: The Define Case Panel


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Modeling Non-Premixed Combustion

Figure 14.4.3: The Flamelet Generation Panel

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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 (χst 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 χst = 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 χst ) should be
the scalar dissipation at the extinction limit; i.e., the maximum scalar

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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, TMIN in


Equation 14.4-8.

Max. Temperature is the maximum boundary (hot wall or inlet stream)


temperature in the domain, TMAX 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

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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.

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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.

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14.4 The Laminar Flamelet Model

KEY
1.00E+01

8.00E+00
S
c
a
l
a
r
D 6.00E+00
i
s
s
i
p
a
t
i
o 4.00E+00
n

(
1
/
s
)

2.00E+00

0.00E+00

1.00E+00 2.00E+00 3.00E+00 4.00E+00 5.00E+00 6.00E+00

Flamelet Number

SCALAR DISSIPATION DISTRIBUTION prePDF V4.00

Fluent Inc.

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 χst,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

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14.4 The Laminar Flamelet Model

1.8E+03

1.5E+03
T
E
M
P 1.2E+03
E 2.50E-01
R
A
T 2.00E-01
U
R 8.8E+02
E 1.50E-01
K SCALED-F-VARIANCE
1.00E-01
5.9E+02
5.00E-02

3.0E+02 0.00E+00

0.00E+00 2.00E-01 4.00E-01 6.00E-01 8.00E-01 1.00E+00

F-MEAN

SCALAR DISSIPATION SLICE NUMBER 10 prePDF V4.00

MEAN FLAME TEMPERATURE FROM FLAMELET-PDF-TABLE Fluent Inc.

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


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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.

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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).


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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.

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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.


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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.

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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

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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.


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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.

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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 C2 . 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 H2 -O2 chain reactions, HO2 formation and con-
sumption, H2 O2 formation and consumption, recombination reac-
tions, CO-CO2 mechanism, CHO consumption, CH2 O consump-
tion, CH2 OH consumption, and CH3 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-H2 -N2 system. NOx 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].


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Modeling Non-Premixed Combustion

hydrogen18.che: Mechanism for H2 combustion. 9 species and 18 re-


actions. From Chapter 10 and Table 1.1 in [179].

hydrogen37.che: Mechanism for H2 combustion. NOx 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

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14.5 Adding New Species to the prePDF Database

you save a backup copy of thermodb.scm before making any


changes.


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