Modeling A Composition PDF Transport

Chapter 18.
Modeling a Composition PDF Transport

Problem
FLUENT provides a composition PDF transport model for modeling nite-rate chemistry
in turbulent ames. Information about this model is presented in the following sections:
Section 18.1: Overview and Limitations
Section 18.2: Composition PDF Transport Theory
Section 18.3: Steps for Using the Composition PDF Transport Model
18.1 Overview and Limitations
The composition PDF transport model, like the EDC model (see Section 14.1.1: The
Eddy-Dissipation-Concept (EDC) Model), should be used when you are interested in
simulating nite-rate chemical kinetic eects in turbulent reacting ows. With an ap-
propriate chemical mechanism, kinetically-controlled species such as CO and NO
x
, as
well as ame extinction and ignition, can be predicted. PDF transport simulations are
computationally expensive, and it is recommended that you start your modeling with
small grids, and preferably in 2D.
A limitation that applies to the composition PDF transport model is that you must use
the pressure-based solver. The composition PDF transport model is not available with
either of the density-based solvers.
18.2 Composition PDF Transport Theory
Turbulent combustion is governed by the reacting Navier-Stokes equations. While this
equation set is accurate, its direct solution (where all turbulent scales are resolved) is far
too expensive for practical turbulent ows. In Chapter 14: Modeling Species Transport
and Finite-Rate Chemistry, the species equations are Reynolds-averaged, which leads to
unknown terms for the turbulent scalar ux and the mean reaction rate. The turbulent
scalar ux is modeled by gradient diusion, treating turbulent convection as enhanced
diusion. The mean reaction rate is modeled by the nite-rate, eddy-dissipation, or
EDC models. Since the reaction rate is invariably highly non-linear, modeling the mean
reaction rate in a turbulent ow is dicult and prone to error.
c Fluent Inc. September 29, 2006 18-1
Modeling a Composition PDF Transport Problem
An alternative to Reynolds-averaging the species and energy equations is to derive a
transport equation for their single-point, joint probability density function (PDF). This
PDF, denoted by P, can be considered to be proportional to the fraction of the time that
the uid spends at each species and temperature state. P has N + 1 dimensions for the
N species and temperature spaces. From the PDF, any thermochemical moment (e.g.,
mean or RMS temperature, mean reaction rate) can be calculated. The composition
PDF transport equation is derived from the Navier-Stokes equations as [288]:
t
(P) +

x
i
(u
i
P) +

k
(S
k
P) =

x
i
_
u
i
|P
_
+

k
_
_
1
J
i,k
x
i
_
P
_
(18.2-1)
where
P = Favre joint PDF of composition
= mean uid density
u
i
= Favre mean uid velocity vector
S
k
= reaction rate for species k
= composition space vector
u
i
= uid velocity uctuation vector
J
i,k
= molecular diusion ux vector
The notation of . . . denotes expectations, and A|B is the conditional probability of
event A, given the event B occurs.
In Equation 18.2-1, the terms on the left-hand side are closed, while those on the right-
hand side are not and require modeling. The rst term on the left-hand side is the
unsteady rate of change of the PDF, the second term is the change of the PDF due to
convection by the mean velocity eld, and the third term is the change due to chemical
reactions. The principal strength of the PDF transport approach is that the highly-non-
linear reaction term is completely closed and requires no modeling. The two terms on
the right-hand side represent the PDF change due to scalar convection by turbulence
(turbulent scalar ux), and molecular mixing/diusion, respectively.
The turbulent scalar ux term is unclosed, and is modeled in FLUENT by the gradient-
diusion assumption

x
i
_
u
i
|P
_
=

x
i
_

t
Sc
t
P
x
i
_
(18.2-2)
where
t
is the turbulent viscosity and Sc
t
is the turbulent Schmidt number. A turbulence
model, as described in Chapter 12: Modeling Turbulence, is required for composition PDF
transport simulations, and this determines
t
.
18-2 c Fluent Inc. September 29, 2006
Since single-point PDFs are described, information about neighboring points is missing
and all gradient terms, such as molecular mixing, are unclosed and must be modeled. The
mixing model is critical because combustion occurs at the smallest molecular scales when
reactants and heat diuse together. Modeling mixing in PDF methods is not straightfor-
ward, and is the weakest link in the PDF transport approach. See Section 18.2.3: Particle
Mixing for a description of the mixing models.
18.2.1 Solution of the PDF Transport Equation
The PDF has N + 1 dimensions and the solution of its transport equation by conven-
tional nite-dierence or nite-volume schemes is not tractable. Instead, a Monte Carlo
method is used, which is ideal for high-dimensional equations since the computational
cost increases just linearly with the number of dimensions. The disadvantage is that
statistical errors are introduced, and these must be carefully controlled.
To solve the modeled PDF transport equation, an analogy is made with a stochastic
dierential equation (SDE) which has identical solutions. The Monte Carlo algorithm
involves notional particles which move randomly through physical space due to particle
convection, and also through composition space due to molecular mixing and reaction.
The particles have mass and, on average, the sum of the particle masses in a cell equals
the cell mass (cell density times cell volume). Since practical grids have large changes in
cell volumes, the particle masses are adjusted so that the number of particles in a cell is
controlled to be approximately constant and uniform.
The processes of convection, diusion, and reaction are treated in fractional steps as
described below. For information on the fractional step method, refer to [46].
18.2.2 Particle Convection
A spatially second-order-accurate Lagrangian method is used in FLUENT, consisting of
two steps. At the rst convection step, particles are advanced to a new position
x
1/2
i
= x
0
i
+
1
2
u
0
i
t (18.2-3)
where
x
i
= particle position vector
u
i
= Favre mean uid-velocity vector at the particle position
t = particle time step
For unsteady ows, the particle time step is the physical time step. For steady-state
ows, local time steps are calculated for each cell as
t = min(t
conv
, t
di
, t
mix
) (18.2-4)
where
t
conv
= convection number x / (cell uid velocity)
t
di
= diusion number (x)
2
/ (cell turbulent diusivity)
t
mix
= mixing number turbulent time scale
x = characteristic cell length = volume
1/D
where D is the problem dimension
After the rst convection step, all other sub-processes, including diusion and reaction
are treated. Finally, the second convection step is calculated as
x
1
i
= x
1/2
i
+ t
_
u
1/2
i

1
2
u
0
i
+
1
Sc
t
t
x
i
+
i
2
t
tSc
t
_
(18.2-5)
where
= mean cell uid density
u
i
= mean uid-velocity vector at the particle position
t
= turbulent viscosity
Sc
t
= turbulent Schmidt number
i
= standardized normal random vector
18.2.3 Particle Mixing
Molecular mixing of species and heat must be modeled and is usually the source of the
largest modeling error in the PDF transport approach. FLUENT provides three models
for molecular diusion: the Modied Curl model [161, 263], the IEM model (which is
sometimes called the LSME model) [83] and the EMST model [358].
The Modied Curl Model
For the Modied Curl model, a few particle pairs are selected at random from all the
particles in a cell, and their individual compositions are moved toward their mean com-
position. For the special case of equal particle mass, the number of particle pairs selected
is calculated as
N
pair
=
1.5C
Nt
t
(18.2-6)
where
N = total number of particles in the cell
C
= mixing constant (default = 2)
t
= turbulent time scale (for the k- model this is k/)
The algorithm in [263] is used for the general case of variable particle mass.
For each particle pair, a uniform random number is selected and each particles com-
position is moved toward the pairs mean composition by a factor proportional to :
1
i
= (1 )
0
i
+
(
0
i
m
i
+
0
j
m
j
)
(m
i
+ m
j
)
1
j
= (1 )
0
j
+
(
0
i
m
i
+
0
j
m
j
)
(m
i
+ m
j
)
(18.2-7)
where
i
and
j
are the composition vectors of particles i and j, and m
i
and m
j
are the
masses of particles i and j.
The IEM Model
For the Interaction by Exchange with the Mean (IEM) model, the composition of all
particles in a cell are moved a small distance toward the mean composition:
1
=
0
_
1 e
0.5C
/t
_ _
_
(18.2-8)
where
0
is the composition before mixing,
1
is the composition after mixing and

is
the Favre mean-composition vector at the particles location.
The EMST Model
Physically, mixing occurs between uid particles that are adjacent to each other. The
Modied Curl and IEM mixing models take no account of this localness, which can be a
source of error. The Euclidean Minimum Spanning Tree (EMST) model mixes particle
pairs that are close to each other in composition space. Since scalar elds are locally
smooth, particles that are close in composition space are likely to be close in physical
space. The particle pairing is determined by a Euclidean Minimum Spanning Tree, which
is the minimum length of the set of edges connecting one particle to at least one other
particle. The EMST mixing model is more accurate than the Modied Curl and IEM
mixing models, but incurs a slightly greater computationally expensive. Details on the
EMST model can be found in [358].
Liquid Reactions
Reactions in liquids often occur at low turbulence levels (small Re), among reactants
with low diusivities (large Sc). For such ows, the mixing constant default of C
= 2
overestimates the mixing rate. The Liquid Micro-Mixing option interpolates C
from
model turbulence [291] and scalar [111] spectra.
18.2.4 Particle Reaction
The particle composition vector is represented as
= (Y
1
, Y
2
, . . . , Y
N
, T, p) (18.2-9)
where Y
k
is the kth species mass fraction, T is the temperature and p the pressure.
For the reaction fractional step, the reaction source term is integrated as
1
=
0
+
_
t
0
Sdt (18.2-10)
where S is the chemical source term. Most realistic chemical mechanisms consist of tens
of species and hundreds of reactions. Typically, reaction does not occur until an ignition
temperature is reached, but then proceeds very quickly until reactants are consumed.
Hence, some reactions have very fast time scales, on the order of 10
10
s, while others
have much slower time scales, on the order of 1 s. This time-scale disparity results
in numerical stiness, which means that extensive computational work is required to
integrate the chemical source term in Equation 18.2-10. In FLUENT, the reaction step
(i.e., the calculation of
1
) can be performed either by Direct Integration or by In-Situ
Adaptive Tabulation (ISAT), as described in the following paragraphs.
A typical steady-state PDF transport simulation in FLUENT may have 50000 cells, with
20 particles per cell, and require 1000 iterations to converge. Hence, at least 10
9
sti
ODE integrations are required. Since each integration typically takes tens or hundreds
of milliseconds, on average, the direct integration of the chemistry is extremely CPU-
demanding.
For a given reaction mechanism, Equation 18.2-10 may be considered as a mapping.
With an initial composition vector
0
, the nal state
1
depends only on
0
and the
mapping time t. In theory, if a table could be built before the simulation, covering all
realizable
0
states and time steps, the integrations could be avoided by table look-ups.
In practice, this a priori tabulation is not feasible since a full table in N + 3 dimensions
(N species, temperature, pressure and time-step) is required. To illustrate this, consider
a structured table with M points in each dimension. The required table size is M
N+3
,
and for a conservative estimate of M = 10 discretization points and N = 7 species, the
table would contain 10
10
entries.
On closer examination, the full storage of the entire realizable space is very wasteful
because most regions are never accessed. For example, it would be unrealistic to nd a
composition of Y
OH
= 1 and T = 300K in a real combustor. In fact, for steady-state, 3D
laminar simulations, the chemistry can be parameterized by the spatial position vector.
Thus, mappings must lie on a three dimensional manifold within the N + 3 dimensional
composition space. It is, hence, sucient to tabulate only this accessed region of the
composition space.
The accessed region, however, depends on the particular chemical mechanism, molecular
transport properties, ow geometry, and boundary conditions. For this reason, the ac-
cessed region is not known before the simulation and the table cannot be preprocessed.
Instead, the table must be built during the simulation, and this is referred to as in-situ
tabulation.
FLUENT employs ISAT [289] to dynamically tabulate the chemistry mappings and accel-
erate the time to solution. ISAT (In-Situ Adaptive Tabulation) is a method to tabulate
the accessed composition space region on the y (in-situ) with error control (adaptive
tabulation). When ISAT is used correctly, accelerations of two to three orders of mag-
nitude are typical. However, it is important to understand how ISAT works to use it
optimally.
18.2.5 The ISAT Algorithm
ISAT is a powerful tool that enables realistic chemistry to be incorporated in multi-
dimensional ow simulations by accelerating the chemistry calculations. Typical speed-
ups of 100-fold are common. This power is apparent if one considers that with a 100-fold
speed-up, a simulation that would take three months without ISAT can be run in one
day.
At the start of a FLUENT simulation using ISAT, the ISAT table is empty. For the rst
reaction step, Equation 18.2-10 is integrated with a sti ODE solver. This is called Direct
Integration (DI). The rst table entry is created and consists of:
the initial composition
0
the mapping
1
the mapping gradient matrix A =
1
/
0
a hyper-ellipsoid of accuracy
The next reaction mapping is calculated as follows: The initial composition vector for
this particle is denoted
0
q
, where the subscript q denotes a query. The existing table
(consisting of one entry at this stage) is queried by interpolating the new mapping as
1
q
=
1
+ A(
0
q

0
) (18.2-11)
The mapping gradient is hence used to linearly interpolate the table when queried. The
ellipsoid of accuracy (EOA) is the elliptical space around the table point
0
where the
linear approximation to the mapping is accurate to the specied tolerance,
tol
.
If the query point
1
q
is within the EOA, then the linear interpolation by Equation 18.2-11
is suciently accurate, and the mapping is retrieved. Otherwise, a direct integration (DI)
is performed and the mapping error = |B(
1
DI

1
q
)| is calculated (here, B is a scaling
matrix). If this error is smaller than the specied error tolerance ( <
tol
), then the
original interpolation
1
q
is accurate and the EOA is grown so as to include
0
q
. If not, a
new table entry is added.
Table entries are stored as leaves in a binary tree. When a new table entry is added,
the original leaf becomes a node with two leavesthe original leaf and the new entry.
A cutting hyper-plane is created at the new node, so that the two leaves are on either
side of this cutting plane. A composition vector
0
q
will hence lie on either side of this
hyper-plane.
The ISAT algorithm is summarized as follows:
1. The ISAT table is queried for every composition vector during the reaction step.
2. For each query
0
q
the table is traversed to identify a leaf whose composition
0
is
close to
0
q
.
3. If the query composition
0
q
lies within the EOA of the leaf, then the mapping
1
q
is retrieved using interpolation by Equation 18.2-11. Otherwise, Direct Integration
(DI) is performed and the error between the DI and the linear interpolation is
measured.
4. If the error is less than the tolerance, then the ellipsoid of accuracy is grown and
the DI result is returned. Otherwise, a new table entry is added.
At the start of the simulation, most operations are adds and grows. Later, as more of
the composition space is tabulated, retrieves become frequent. Since adds and grows are
very slow whereas retrieves are relatively quick, initial FLUENT iterations are slow but
accelerate as the table is built.
18.3 Steps for Using the Composition PDF Transport Model
The procedure for setting up and solving a composition PDF transport problem is out-
lined below, and then described in detail. Remember that only steps that are pertinent
to composition PDF transport modeling are shown here. For information about inputs
related to other models that you are using in conjunction with the composition PDF
transport model, see the appropriate sections for those models.
1. Read a CHEMKIN-formatted gas-phase mechanism le and the associated thermo-
dynamic data le in the CHEMKIN Mechanism panel (see Section 14.1.9: Importing
a Volumetric Kinetic Mechanism in CHEMKIN Format).
File Import CHEMKIN Mechanism...
i
If your chemical mechanism is not in CHEMKIN format, you will have to
enter the mechanism into FLUENT as described in Section 14.1.2: Overview
of User Inputs for Modeling Species Transport and Reactions.
2. Enable a turbulence model.
Dene Models Viscous...
3. Enable the Composition PDF Transport model and set the related parameters.
Dene Models Species Transport & Reaction...
4. Check the material properties in the Materials panel and the reaction parameters
in the Reactions panel. The default settings should be sucient.
Dene Materials...
5. Set the operating conditions and boundary conditions.
Dene Operating Conditions...
Dene Boundary Conditions...
6. Check the solver settings.
Solve Controls Solution...
The default settings should be sucient, although it is recommended to change the
discretization to second-order once the solution has converged.
7. Initialize the solution. You may need to patch a high-temperature region to ignite
the ame.
Solve Initialize Initialize...
Solve Initialize Patch...
8. Run the solution.
Solve Iterate...
9. Solve the problem and perform postprocessing.
i
A good initial condition can reduce the solution time substantially. It is
recommended to start from an existing solution calculated using the EDC
model, non-premixed combustion model, or partially premixed combus-
tion model. See Chapters 14, 15, and 17 for further information on such
simulations.
This procedure is demonstrated in the PDF transport tutorial, which is available at the
Fluent User Services Center (www.fluentusers.com).
18.3.1 Enabling the Composition PDF Transport Model
To enable the composition PDF transport model, select Composition PDF Transport in
the Species Model panel (Figure 18.3.1).
Dene Models Species...
Figure 18.3.1: The Species Model Panel for Composition PDF Transport
When you turn on Composition PDF Transport, the panel will expand to show the relevant
inputs.
18.3.2 Setting Integration Parameters
Under Reactions in the Species Model panel, enable Volumetric. Click on the Integration
Parameters button to open the Integration Parameters panel (Figure 18.3.2).
Figure 18.3.2: The Integration Parameters Panel
The sti ODE integrator has two error tolerancesthe Absolute Error Tolerance and the
Relative Error Tolerance under ODE Parametersthat are set to default values of 10
8
and 10
9
respectively. These should be sucient for most applications, although these
tolerances may need to be decreased for some cases such as ignition. For problems in
which the accuracy of the chemistry integrations is crucial, it may be useful to test
the accuracy of the error tolerances in simple zero-dimensional and one-dimensional test
simulations with parameters comparable to those in the full simulation.
ISAT Parameters
If you have selected ISAT under Integration Method, you will then be able to set additional
ISAT parameters.
The numerical error in the ISAT table is controlled by the ISAT Error Tolerance under
Integration Parameters. It may help to increase this during the initial transient solution. A
larger error tolerance implies larger EOAs, greater error, but smaller tables and quicker
run times. The default ISAT Error Tolerance of 0.001 may be suciently accurate for
temperature and certain major species, but will most likely need to be decreased to get
accurate minor species and pollutant predictions.
i
After your simulation is converged, you should always decrease the ISAT
Error Tolerance and perform further iterations until the species that you
are interested in are unchanged.
The Max. Storage is the maximum RAM used by the ISAT table, and has a default value
is 100 MB. It is recommended that you set this parameter to a large fraction of the
available memory on your computer.
You can also specify the Number of Trees and the Verbosity. The Number of Trees is
the number of sub-tables within the ISAT table. For simulations with a large number
of species, ISAT eciency may be improved by increasing the number of trees from
the default value of 1. The value of Verbosity allows you to monitor ISAT performance
in dierent levels of detail. See Section 18.3.8: Monitoring ISAT for details about this
parameter.
To purge the ISAT table, click on Clear ISAT Table. See Section 18.3.9: Using ISAT
Eciently for more details about using ISAT eciently.
18.3.3 Enabling KINetics from Reaction Design
For the Composition PDF Transport model, enabling the KINetics from Reaction Design
option will allow you to use reaction rates from Reaction Designs KINetics module,
instead of the default FLUENT reaction rates. FLUENTs ISAT algorithm is employed
to integrate these rates. Please refer to the KINetics for Fluent manual [3] from Reac-
tion Design for details on the chemistry formulation options. For more information, or
to obtain a license to the Fluent/KINetics module, please contact Reaction Design at
info@reactiondesign.com or +1 858-550-1920, or go to http://www.reactiondesign.com
18.3.4 Enabling Liquid Micro-Mixing
For cases where reactions in liquids occur at low turbulence levels, among reactants with
low diusivities, a default value of C
= 2 may not be desirable, as it over-estimates the

mixing rate. Therefore, enabling the Liquid Micro-Mixing option results in interpolation
of C
from turbulence models and scalar spectra, as noted in Section 18.2.3: Liquid
Reactions.
18.3.5 Selecting the Particle Mixing Model
In the Species Model panel, select Modied Curl, IEM, or EMST under Mixing Model and
specify the value of the Mixing Constant (C
in Equation 18.2-6). For more information

about particle diusion, see Section 18.2.3: Particle Mixing.
18.3.6 Dening the Solution Parameters
After you have dened the rest of the problem, you will need to specify solution param-
eters that are specic to the composition PDF transport model in the Solution Controls
panel (Figure 18.3.3).
Solve Controls Solution...
Under PDF Transport Parameters, you can specify the following:
Particles Per Cell sets the number of PDF particles per cell. Higher values of this
parameter will reduce statistical error, but increase computational time.
Local Time Stepping toggles the calculation of local time steps. If this option is dis-
abled, then you will need to specify the Time Step directly (see Equation 18.2-4).
If Local Time Stepping is enabled, then you can specify the following parameters:
Convection # species the particle convection number (see t
conv
in Equation 18.2-4).
Diusion # species the particle diusion number (see t
di
Mixing # species the particle mixing number (see t
mix
Figure 18.3.3: The Solution Controls Panel for Composition PDF Transport
18.3.7 Monitoring the Solution
At low speeds, combustion couples to the uid ow through density. The Monte Carlo
PDF transport algorithm has random uctuations in the density eld, which in turn
causes uctuations in the ow eld. For steady-state ows, statistical uctuations
are decreased by averaging over a number of previous iterations in the Iterate panel
(Figure 18.3.4).
Figure 18.3.4: The Iterate Panel for Composition PDF Transport
Averaging reduces statistical uctuations and stabilizes the solution. However, FLUENT
often indicates convergence of the ow eld before the composition elds (temperatures
and species) are converged. You should lower the default convergence criteria in the
Residual Monitors panel, and always check that the Total Heat Transfer Rate in the Flux
Reports panel is balanced. It is also recommended that you monitor temperature/species
on outlet boundaries and ensure that these are steady.
By default FLUENT performs one nite-volume iteration and then one PDF transport
particle step. This should be optimal for most cases; however, control is provided to
perform multiple nite-volume iterations (Number of FV Sub-Iterations) and multiple
PDF transport particle steps (Number of PDF Sub-Iterations).
By increasing the Iterations in Time Average, uctuations are smoothed out and residuals
level o at smaller values. However, the composition PDF method requires a larger
number of iterations to reach steady-state. It is recommended that you use the default
of 50 Iterations in Time Average until the steady-state solution is obtained. Then, to
gradually decrease the residuals, increase the Iterations in Time Average by setting a Time
Average Increment to a value from 0 to 1 (the value 0.2 is recommended). Subsequent
iterations will increase the Iterations in Time Average by the Time Average Increment.
18.3.8 Monitoring ISAT
You can monitor ISAT performance by setting the Verbosity in the Integration Parameters
panel. For a Verbosity of 1 or 2, FLUENT writes the following information periodically to
a le named isat stats.dat:
total number of queries
total number of queries resulting in retrieves
total number of queries resulting in grows
total number of queries resulting in adds
total number of queries resulting in direct integrations
cumulative CPU seconds in ISAT
cumulative CPU seconds outside ISAT
cumulative wall-clock time in seconds (i.e., total CPU time in ISAT plus total CPU
time out of ISAT plus CPU idle time)
The ISAT Verbosity option of 2 is for expert users who are familiar with ISATAB v3.0 [290].
FLUENT writes out the following les for Verbosity = 2:
tablename stats.out, as described above
tablename ODE accuracy.out reports the accuracy of the ODE integrations. For
every new ISAT table entry, if the maximum absolute error in temperature or
species is greater than any previous error, a line is written to this le. This line
consists of the total number of ODE integrations performed up to this time, the
maximum absolute species error, the absolute temperature error, the initial tem-
perature and the time step.
tablename ODE diagnostic.out prints diagnostics from the ODE solver
tablename ODE warning.out prints warnings from the ODE solver
Initially, the table name is equal by default to the current case name, and is changed as
the table is written or read.
In parallel, each processor builds its own ISAT table. If Verbosity is enabled in parallel,
each compute node writes out the Verbosity le(s) with the node ID number appended
to the le name.
18.3.9 Using ISAT Efciently
Ecient use of ISAT requires thoughtful control. What follows are some detailed recom-
mendations concerning the achievement of this goal.
i
The numerical error in the ISAT table is controlled by the ISAT Error Tol-
erance, which has a default value of 0.001. This value is relatively large,
which allows faster convergence times. However, once the solution has con-
verged, it is important to reduce this ISAT Error Tolerance and re-converge.
This process should be repeated until the species that you are interested
in modeling are unchanged. Note that as the error tolerance is decreased,
the memory and time requirements to build the ISAT table will increase
substantially. There is a large performance penalty in specifying an error
tolerance smaller than is needed to achieve acceptable accuracy, and the
error tolerance should be decreased gradually and judiciously.
i
Once the ISAT table is full, all queries that cannot be retrieved are directly
integrated. Since retrieves are much quicker than direct integrations, larger
ISAT tables are faster. Hence, you should set the ISAT Max. Storage to a
large fraction of the available memory on your computer.
During the initial iterations, before a steady-state solution is attained, transient com-
position states occur that are not present in the steady-state solution. For example,
you might patch a high temperature region in a cold fuel-air mixing zone to ignite the
ame, whereas the converged solution never has hot reactants without products. Since
all states that are realized in the simulation are tabulated in ISAT, these initial mappings
are wasteful of memory, and can degrade ISAT performance. If the table lls the allo-
cated memory and contains entries from an initial transient that are no longer accessed,
it may be benecial to purge the ISAT table. This is achieved by either clearing it in the
Integration Parameters panel, or saving your case and data les, exiting FLUENT, then
restarting FLUENT and reading in the case and data.
The optimum ISAT table is achieved when a new table is started from the converged
FLUENT solution. If you are simulating a range of parametric cases where the ame
changes gradually, it is likely benecial to create such an optimum table for the rst
case, and then save it.
File Write ISAT Table...
Subsequent runs can start from this table by reading it into memory.
File Read ISAT Table...
See Section 18.3.10: Reading and Writing ISAT Tables in Parallel for information about
reading and writing ISAT tables in parallel.
ISAT eciency may be increased by employing multiple tables (also called trees). In-
creasing the number of trees has the eect of decreasing the table size and hence the
time needed to build the table, but increasing the retrieve time. Hence, for long simu-
lations with simple chemistry, a small number of tables may be optimal. On the other
hand, for short simulations with complex chemistry, computers with limited memory, or
simulations with a small ISAT error tolerance, a large number of trees is likely optimal
since most of the CPU time is spent building the table.
From experience, ISAT performs very well on premixed turbulent ames, where the
range of composition states are smaller than in non-premixed ames. ISAT performance
degrades in ames with large time-scales, where more work is required in the ODE
integrator.
18.3.10 Reading and Writing ISAT Tables in Parallel
When FLUENT is run in parallel, each partition builds its own ISAT table and does not
exchange information with ISAT tables on other compute nodes. You can save the ISAT
tables on all compute nodes:
File Write ISAT Table...
Each compute node writes out its ISAT table to the specied le name, with the node ID
number appended to the le name. For example, a specied le name of my name on a
two compute node run will write two les called my name-0.isat and my name-1.isat.
Subsequent runs can start from existing ISAT tables by reading them into memory.
File Read ISAT Table...
Files can be read in two ways:
Parallel nodes can read in corresponding ISAT tables saved from a previous parallel
simulation. The appended node ID should be removed from the input le name.
For the above example, the le name my name should be specied in the Select File
dialog box. You should never read ISAT tables generated from a parallel simulation
with a dierent number of parallel nodes.
All nodes can read one unique ISAT table. You might use this approach if you
have a large table from a serial simulation. FLUENT rst checks to see if the exact
lename that you specied exists, and if it does, all nodes will read this one le.
18.3.11 Running Unsteady Composition PDF Transport Simulations
For unsteady composition PDF transport simulations, a fractional step scheme is em-
ployed where the PDF particles are advanced over the time step, and then the ow
is advanced over the time step. Unlike steady-state simulations, composition statistics
are not averaged over iterations, and to reduce statistical error you should increase the
number of particles per cell in the Solution Monitors panel.
For low speed ows, the thermochemistry couples to the ow through density. Statistical
errors in the calculation of density may cause convergence diculties between time step
iterations. If you experience this, increase the number of PDF particles per cell, or
decrease the density under-relaxation.
18.3.12 Running Compressible Composition PDF Transport Simulations
Compressibility is included when ideal-gas is selected as the density method in the
Materials panel. For such ows, particle internal energy is increased by pv over the
time step t, where p is the cell pressure and v is the change in the particle specic
volume over the time step.
18.3.13 Running Composition PDF Transport Simulations with Conjugate Heat
Transfer
When solid zones are present in the simulation, FLUENT solves the energy equation in
the turbulent ow zones by the Monte Carlo particle method, and the energy equation
in the solid zones by the nite-volume method.
18.3.14 Postprocessing for Composition PDF Transport Calculations
Reporting Options
FLUENT provides several reporting options for composition PDF transport calculations.
You can generate graphical plots or alphanumeric reports of the following items:
Static Temperature
Mean Static Temperature
RMS Static Temperature
Mass fraction of species-n
Mean species-n Mass Fraction
RMS species-n Mass Fraction
The instantaneous temperature in a cell is calculated as
T
instant
=
Nc
i=1
T
p
m
p
Nc
i=1
m
p
(18.3-1)
where
T
instant
= instantaneous cell temperature at the present iteration
N
c
= number of particles in the cell
T
p
= particle temperature
m
p
= particle mass
Mean and root-mean-square (RMS) temperatures are calculated in FLUENT by averag-
ing instantaneous temperatures over a user-specied number of previous iterations (see
Section 18.3.7: Monitoring the Solution).
Note that for steady-state simulations, instantaneous temperatures and species represent
a Monte Carlo realization and are as such unphysical. Mean and RMS quantities are
much more useful.
Particle Tracking Options
When you have enabled the composition PDF transport model, you can display the
trajectories of the PDF particles using the Particle Tracks panel (Figure 18.3.5).
Display Particle Tracks...
Select the Track PDF Transport Particles option to enable PDF particle tracking. To speed
up the plotting process, you can specify a value n for Skip, which will plot only every
nth particle. For details about setting other parameters in the Particle Tracks panel, see
Section 22.16.1: Displaying of Trajectories.
When you have nished setting parameters, click Display to display the particle trajecto-
ries in the graphics window.
Figure 18.3.5: The Particle Tracks Panel for Tracking PDF Particles

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Chapter 18.

Modeling a Composition PDF Transport

= mixing constant (default = 2)

= 2 may not be desirable, as it over-estimates the

in Equation 18.2-6). For more information

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