Documente Academic
Documente Profesional
Documente Cultură
i
= dynamic viscosity of species i
MW
i
= molecular weight of species i
T = temperature in Kelvin
o
i
=
characteristic diameter of the molecule in
Angstroms
= collision integral
The collision integral, O
, is given by
where T
*
is the dimensionless temperature and is given by
where c is the characteristic energy, k is Boltzmann's constant, and T is the temperature. To
calculate the mixture viscosity using kinetic theory, the following equation is used:
where:
x
i
,x
j
= mass fraction of species i and species j
i
= viscosity of species i
28
Flow Module
= dimensionless quantity
and u
i,j
is given by:
Required Module (s): Flow, Chemistry
Required Input (s): Molecular Weight of each species,
Characteristic Energy, and Collision Diameter. These
quantities must be input in the Database Manager for each
species.
Mix Sutherland's Law
The Mix Sutherland's Law option is applicable when multiple species are present in a system.
The viscosity for each species is calculated using Sutherland's Law, which is shown above. The
mixture viscosity is then calculated using mix kinetic theory of gases.
Required Module (s): Flow, Chemistry
Required Input (s): Molecular Weight of each species,
Characteristic Energy, Collision Diameter, and the A and B
coefficients for Sutherland's Law. These quantities must
be input in the Database Manager for each species.
Mix Piecewise Linear in T
This method will use the temperature and viscosity data pairs to linearly interpolate the viscosity
for each species. Once all the species viscosities have been determined, the mixture viscosity is
calculated using mix kinetic theory.
Required Module (s): Flow, Chemistry
Required Input (s): Temperature and Viscosity data pairs.
These quantities must be input in the Database Manager
for each species.
Mix Polynomial in T
This method will use a polynomial, just like in the Polynomial in T method above, to calculate the
viscosity of each species. Once all the species viscosities have been determined, the mixture
viscosity is calculated using mix kinetic theory.
Required Module (s): Flow, Chemistry
Required Input (s): Coefficients C
0
, C
1
, C
2
, C
3
, C
4
, and C
5
for
each species
Mix Polynomial in T (Liq)
29
CFD-ACE_V2009.0_Modules_Manual_Part1
This option will use a polynomial to calculate the viscosity of each species. Once all the species
viscosities have been determined, the mixture viscosity is then calculated using the following
formula:
where
x
i
= mass fraction of species i and species j
i
=
viscosity of species i calculated using a
Polynomial in T
Required Module (s): Flow, Chemistry (Liquid)
Required Input (s): Coefficients C
0
, C
1
, C
2
, C
3
, C
4
, and C
5
for
each species
Power Law
[1]
This option will use a non-newtonian Power Law model to calculate the viscosity of the fluid. The
Power Law model is :
where
0
= the zero shear rate viscosity
K, a
1
, a
2
,
a
3
, a
4
, B
= constants characterizing the fluid
n = the power law index
T
= temperature
= the cutoff shear rate
= the local calculated shear rate
For a temperature dependent viscosity, a
1
or a
2
need to be non zero values. If a
1
, a
2
, a
3
, a
4
,
0,
and are set to zero, then the simplest for of the Power Law model is recovered, which is the
two-parameter power law given by
[7]
The power law index will determine the classification that the fluid falls in:
n = 1 (the fluid is Newtonian)
n > 1 (a shear thickening fluid (dilatant fluid))
n < 1 (a shear thinning fluid (pseudo-plastic))
Required Module (s): Flow, Chemistry (Liquid)
30
Flow Module
Required Input (s): Mu_0, N, D0, K, A
1
, A
2
, A
3
, A
4
Carreau Law
[1]
This option will use the Carreau Law model to calculate the viscosity of the fluid. The Carreau
Law model is:
[8]
where
0
= the zero shear rate viscosity
= the infinite shear rate viscosity
n = the power law index
T
= temperature
a = constant
= the local calculated shear rate
= the second invariant of the strain rate tensor
If a is two, then the Bird-Carreau model is recovered.
Required Module (s): Flow (Fluid Subtype is Liquid)
Required Input (s): Mu_0, Mu_inf, N, K, A
Power Law (Blood)
[3]
This model is available when solving for Flow and the subtype of the fluid is liquid. The model is:
where
and
= the local calculated shear rate
= the consistency constant
= 0.035 (default) {the limiting (Newtonian) viscosity}
A
= 0.25 (Default)
a = 50 (Default)
b = 3 (Default)
c = 50 (Default)
31
CFD-ACE_V2009.0_Modules_Manual_Part1
d = 4 (Default)
An
0.45 (Default)
= 1.0 (Default)
This model expects all the inputs in CGS units, since parameters in literature are available in
these units). This model has been established for shear rates varying from 0.1 s-1 to 1000 s-1.
Required Module (s): Flow (Fluid Subtype is Liquid)
Required Input (s): Mu_inf, Delta Mu, Ninf, Delta N, A, B, C,
D
Casson Model
[2]
This model is available when solving for Flow and the fluid subtype is liquid. The model is:
where
and
= the local calculated shear rate
t
y
=
the yield stress in shear given by t
y
= (0.0625Hct)
3
Hct =
the blood hematocrit and should be specified as a
fraction between 0 and 1
q
= a constant
q
0
= the viscosity of the plasma
The Casson model is normally used for low shear rates (< 10 s-1) and Hct < 40%. The input
values for this model should be in CGS units.
Required Module (s): Flow (Fluid Subtype is Liquid)
Required Input (s): Muinf, Ninf
Walburn and Schneck
[4]
This model is available when solving for Flow and the fluid subtype is liquid. The model is:
where
= the local calculated shear rate
t
y
=
the yield stress in shear given by t
y
= (0.0625Hct)
3
Hct = the blood hematocrit and should be specified as a
32
Flow Module
percentage
a
1
= 0.00797 (Default)
a
2
= 0.0608 (Default)
a
3
= 364.625 (Default)
a
4
= 0.00499
The constant a
3
represents the effect of TPMA (Total Protein Minus Albumin) in the blood and
corresponds to a TPMA of 2.6g/100mL. The Walburn-Schneck model has been developed for a
TPMA range of 1.5-3.8 g/100mL. If necessary, the constant a
3
can be linearly scaled to model
blood with a TPMA different from 2.6g/100mL. The Walburn-Schneck model has been validated
for a Hct range of 35-50% (common physiological range) and a shear rate ranging from 30-240s-
1.
Required Module (s): Flow (Fluid Subtype is Liquid)
Required Input (s): A1, A2, A3, A4, and Hematocrit
Boundary Conditions
Flow Module
Boundary Conditions
Click the Boundary Conditions [BC] tab to see the Boundary Conditions Panel. See Control
Panel-Boundary Conditions for details. To assign boundary conditions and activate additional
panel options, select an entity from the viewer window or the BC Explorer.
The Flow Module is fully supported by the Cyclic, Thin Wall, and Arbitrary Interface boundary
conditions. (See Cyclic Boundary Conditions, Thin-Wall Boundary Conditions, or Arbitrary
Interface Boundary Conditions for details on these types of boundary conditions and instructions
for how to implement them.)
All of the general boundary conditions for the Flow Module are located under the Flow tab and
can be reached when the boundary condition setting mode is set to General. Each boundary
condition is assigned a type (e.g., Inlet, Outlet, Wall, etc.). See Control Panel-Boundary Condition
Type for details on setting boundary condition types. This section describes the implementation of
each type with respect to the Flow Module. The Boundary Conditions section includes:
- Inlets
- Outlets
- Walls
- Rotating Walls
- Symmetry
- Interfaces
- Thin Walls
- Cyclic
Flow Module
Boundary Conditions - Inlets
For any inlet boundary condition the Flow Module ultimately needs to know how to set the
velocity, density and temperature for each cell face on the boundary condition patch. There are
various ways to specify this information and there are four methods (known as subtypes)
available in CFD-ACE+:
33
CFD-ACE_V2009.0_Modules_Manual_Part1
- Fixed Velocity
- Fixed Mass Flow Rate
- Fixed Total Pressure
- Fixed Pressure
Inlet Sub Type
Fixed Velocity
This inlet subtype allows you to set the velocity, pressure (used only to calculate inlet density),
and temperature for each boundary face on the inlet to a fixed value (this effectively fixes the
mass flow rate). The velocity vector is specified directly and the code calculates the density using
the specified values of pressure (P) and temperature (T) and the selected density method
(specified in the volume condition settings). For constant density flows, the pressure value is not
used.
Fixed Mass Flow Rate
This inlet subtype allows you to specify the velocity direction, pressure (used only to calculate
inlet density), temperature, and the total mass flow rate to be applied over the entire boundary
patch.
The velocity direction is specified directly and the code calculates the density using the specified
values of pressure (P) and temperature (T) and the selected density method (specified in the
volume condition settings). For constant density flows pressure is not used.
The velocity magnitude of each boundary face is determined by scaling the specified magnitude
(determined from the specified direction vector) to ensure that the desired mass flow rate is
obtained. The same scale factor is applied for all boundary faces on the inlet and is calculated as:
(1-25)
where:
= the specified total mass flow rate
= the vector direction (Nx, Ny, Nz)
The local velocity magnitude can then be determined by applying the same scale factor to all
boundary faces:
(1-
26)
Fixed Total Pressure
[1]
This inlet subtype allows you to fix the total pressure (Po) and total temperature (To) at the
boundary patch. For ideal gases, the total temperature and pressure are computed using:
34
Flow Module
(1-27)
(1-28)
where M is the Mach number. For incompressible flows the total pressure is computed using:
(1-
29)
Fixed Pressure
For fixed pressure inlets, the velocity is calculated at the cell center and then extrapolated to the
boundary face of the inlet. This velocity is used as the inlet velocity, since flow is assumed to be
coming into the domain.
Velocity Direction for Inlets
All of the inlet boundary condition subtypes allow for velocity directions to be specified in various
ways. There are several ways to specify the velocity directions at inlets:
- Cartesian
- Normal
- Cylindrical
- Swirler
The differences in these velocity direction specification modes is given below.
1. Cartesian - Allows you to specify the velocity magnitude in xyz components (U, V, W) for
fixed velocity inlets, or the velocity direction components (Nx, Ny, Nz) for fixed mass flow
or fixed total pressure inlets.
2. Normal - The code calculates the velocity direction based on the boundary face normal
direction. (The face normal always points into the computational domain).
3. Cylindrical - Allows you to specify the velocity direction in axial, radial, and tangential
components (Va, Vr, Vt). The axis of the cylindrical coordinate system is always the x-
axis.
4. Swirler - Used to simulate swirling flow at an inlet for three-dimensional models. A swirler
inlet is a circular or annular inflow region with axial, radial, and tangential velocity
components (Va, Vr, Vt). The axis of the swirler is defined by a specified vector (X1, Y1,
Z1) - (X2, Y2, Z2). Any boundary faces that lie within a specified radius from the axis (Ri
< r < Ro) will have the swirler condition applied.
The table summarizes the above information by listing the available inlet boundary condition
subtypes (with different velocity direction specification options). The table also shows the
variables required for each subtype.
Sub Type Required Variables
35
CFD-ACE_V2009.0_Modules_Manual_Part1
Fixed Velocity (Cartesian)
P, T, U, V, [W]
3D,2Ds
,
[Omega]
2Ds
Fixed Velocity (Normal) P, T, Vn
Fixed Velocity (Cylindrical) P, T, Va, Vr, [Vt]
3D,2Ds
Fixed Velocity (Swirler)
3D
P, T, Va, Vr, Vt, Ri, Ro, X1,
Y1, Z1, X2, Y2, Z2
Fixed Mass Flow Rate
(Cartesian)
P, T, Nx, Ny, [Nz]
3D,2Ds
,
[Omega]
2Ds
, Mdot
Fixed Mass Flow Rate
(Normal)
P, T, Mdot
Fixed Mass Flow Rate
(Cylindrical)
P, T, Va, Vr, [Vt]
3D,2Ds
, Mdot
Fixed Mass Flow Rate
(Swirler)
3D
P, T, Va, Vr, Vt, Ri, Ro, X1,
Y1, Z1, X2, Y2, Z2
Fixed Total Pressure (No
Direction)
Po, To
Fixed Total Pressure
(Normal)
Po, To
Fixed Total Pressure
(Cartesian)
Po, To, Nx, Ny, [Nz]
3D,2Ds
Fixed Total Pressure
(Cylindrical)
Po, To, Va, Vr, [Vt]
3D,2Ds
Fixed Pressure P, T
3D
Available for 3D simulations.
2Ds
Available for axisymmetric 2D swirl simulations.
Flow Module
Boundary Conditions - Outlets
For any outlet boundary condition the Flow Module needs to know how to set either the static
pressure or the mass flow rate for each cell face on the boundary condition patch. There are
various ways to specify this information and for outlet boundary conditions there are four methods
(know as subtypes) available:
- Fixed Pressure
36
Flow Module
- Farfield
- Fixed Velocity
- Extrapolated
Note that inflow through an outlet can occur anytime during the solution convergence process
(even if the final solution indicates all outflow) so it is recommended that you supply a reasonable
temperature value. If the final solution shows inflow through an outlet boundary condition, then
this indicates that the boundary condition may not have been located in an appropriate place.
When this happens an unphysical solution as well as convergence problems may be the result
and we recommend that you relocate the outlet boundary condition to an area where there is total
outflow if possible.
Also note that for Farfield boundaries, used as intended, inflow through the outlet is perfectly fine.
However, for outlet boundaries where only outflow is expected, inflow becomes problematic
which indicates that the outlet boundary may not have been located in the appropriate place..
Fixed Pressure
This outlet subtype allows you to specify the static pressure at the outlet location. All other
variables (U, V, W, T) will be calculated by the code if the flow at the outlet boundary condition is
out of the computational domain.
If the flow happens to be coming into the computational domain at the outlet then the solver treats
the boundary condition as an inlet. Hence, you may optionally specify a temperature (T) to be
used only in the case that there is inflow through the outlet boundary condition.
Farfield
This outlet subtype can be used if there is a possibility that there is inflow and outflow along the
same boundary patch, as might be found at a Farfield boundary of an external flow problem (i.e. a
free-stream condition). This subtype is the same as the fixed pressure subtype except that it
allows you to specify a velocity, which will be used to calculated the convective momentum flux
across the boundary (mdot*backflow_velocity). As such, it has only a small effect
on the flow rate, mdot, across the boundary. This velocity will not be used as in
the inflow velocity if inflow does occur through an outlet.
Fixed Velocity
This outlet subtype is actually the same as the fixed velocity (Cartesian) inlet subtype, the only
difference being that the velocity vector is usually set to be pointing out of the computational
domain.
This subtype has been provided as a convenience to specify the mass flow rate at an outlet
boundary condition. It is recommended to use this boundary condition only if the mass flow rate at
the outlet boundary is known and a fixed total pressure subtype is being used at the inlets. Note
that this approach can sometimes produce convergence problems. These problems can
sometimes be overcome by running the simulation as transient to a steady state solution.
Extrapolated
This outlet subtype will extrapolate all boundary information from the cell center to the boundary
face if the Mach number at the cell center is greater than 1.0. If the Mach number is less than 1.0
then the boundary condition reverts to a fixed pressure subtype and sets the boundary static
pressure (P) to that specified. All other comments about the fixed pressure outlet apply to this
subtype if the Mach number is less than 1.0.
37
CFD-ACE_V2009.0_Modules_Manual_Part1
The Extrapolated subtype should only be used when the flow at the outlet is expected to be
supersonic.
The table below summarizes the above information by listing the available outlet boundary
condition subtypes. The table also shows the required variables and optional variables for each
subtype.
Outlet Boundary Condition Subtypes and Variables
Available
Subtypes
Required Variables
Optional
Variables
Fixed Pressure P T
Farfield P, T, U, V, [W]
3D,2Ds
, [Omega]
2Ds
Fixed Velocity P, T, U, V, [W]
3D,2Ds
, [Omega]
2Ds
Extrapolated P, T
3D
Available for 3D simulations.
2Ds
Available for axisymmetric 2D swirl simulations.
Flow Module
Boundary Conditions - Walls and Rotating Walls
Walls
The Flow Module requires the specification of velocity for any wall boundary condition, which in
most cases is zero. The required flow variables are U, V, and W or Omega (W being present
only in 3D and 2D swirl simulations, and Omega present only in 2D swirl simulations.) No-slip
boundary conditions are the default settings (i.e, U=V=W=0 at the wall). If the wall is moving then
velocity values should be specified.
If you activate the High Order Wall Local simple flow model (see Model Options-Simple Flow
Models) then you will have the opportunity to select which reduced flow model to apply to the
selected wall boundary condition. The choices are Not Wall Model, One Cell Wall, and Second
Order Wall.
Rotating Walls
A rotating wall boundary condition can be used to set a rotational velocity profile on a wall. The
required variables for the Flow Module are Cx, Cy, Cz (the xyz location of any point on the axis of
rotation), and Wx, Wy, Wz (an omega vector that defines the rotation direction).
If the High Order Wall Local reduced flow model has been activated (see Model Options-Simple
Flow Models) then you will have the opportunity to select which reduced flow model to apply to
38
Flow Module
the wall boundary condition. The choices are Not Wall Model, One Cell Wall, and Second Order
Wall.
Flow Module
Boundary Conditions - Symmetry
The symmetry boundary condition is a zero-gradient condition. Flow is not allowed to cross the
symmetry boundary condition. There are no Flow Module related values for symmetry boundary
conditions.
Flow Module
Boundary Conditions - Interfaces
The interface boundary condition is used to allow two computational regions to communicate
information. There are no Flow Module related values for interface boundary conditions.
Interface boundary conditions can be converted to Thin Walls (see Thin-Wall Boundary
Conditions). Also see Arbitrary Interface Boundary Conditions for information on other ways for
computational domains to communicate.
Flow Module
Boundary Conditions - Thin Walls
The Flow Module fully supports the Thin Wall boundary condition. See Thin-Wall Boundary
Conditions for instructions on how to setup a Thin Wall boundary condition.
The Flow Module treats a thin wall boundary condition the same as a wall boundary condition
(see Walls). Therefore, under the Flow tab, inputs are available for wall velocity specification. This
wall velocity will be applied to both sides of the Thin Wall boundary condition.
Flow Module
Boundary Conditions - Cyclic/Periodic
Cyclic BC
The Flow Module fully supports the Cyclic boundary condition. See Cyclic Boundary Conditions
for instructions on how to setup a Cyclic boundary condition. There are no Flow Module related
settings for the Cyclic boundary condition.
Periodic BC
The Flow module fully supports periodic boundary conditions. When periodic boundaries are
used, either the pressure drop or mass flow rate must be specified.
Flow Module
Initial Conditions
Click the Initial Conditions [IC] tab to see the Initial Conditions Panel. See Control Panel-Initial
Conditions for details.
The Initial Conditions can either be specified as constant values or read from a previously run
solution file. If constant values are specified then you must provide initial values required by the
Flow Module. The values can be found under the Flow tab and the following variables must be
set; P, T, U, V, and W or Omega (W being present only in 3D and 2D swirl simulations, and
Omega present only in 2D swirl simulations.)
39
CFD-ACE_V2009.0_Modules_Manual_Part1
If the Heat Transfer Module has been activated, then the Initial Condition for temperature will be
located under the Heat tab.
Although the Initial Condition values do not affect the final solution, reasonable values should be
specified so that the solution does not have convergence problems at start-up.
For problems with fixed pressure outlet conditions, it is often best to set the initial pressure to the
outlet pressure and the initial velocities to some reasonable value. For problems with total
pressure inlet conditions, it is often best to set the initial pressure equal to the inlet pressure and
the initial velocities to zero.
Flow Module
Solver Control Settings
Spatial Differencing Tab
Under the Spatial Differencing tab, you may select the differencing method to be used for the
convective terms in the equations. Activating the Flow Module enables you to set parameters for
velocity and density calculations. The default method is first order Upwind. See Spatial
Differencing Scheme for more information on the different differencing schemes available and
Discretization for numerical details of the differencing schemes.
Solver Selection
Under the Solvers tab you may select the linear equation solver to be used for each set of
equations. Activation of the Flow Module allows settings for the velocity and pressure correction
equations. The default linear equation solver is the conjugate gradient squared + preconditioning
(CGS+Pre) solver with 50 sweeps for the velocity equations and 500 sweeps for the pressure
correction equation. The default convergence criteria is 0.0001. See Solver Selection for more
information on the different linear equation solvers available. See Linear Equation Solvers for
numerical details of the linear equation solvers.
Relaxation Parameters
Under the Relaxation tab you may select the amount of under-relaxation to be applied for each of
the dependent (solved) and auxiliary variables used for the flow equations. Activating the Flow
Module enables you to set the velocity and pressure correction dependent variables, as well as
the auxiliary variables; pressure, density, and viscosity. See Under Relaxation Parameters for
more information on the mechanics of setting the under relaxation values and Under Relaxation
for numerical details of how under-relaxation is applied.
The velocity and pressure correction equations use an inertial under relaxation scheme and the
default values are 0.2. Increasing this value applies more under-relaxation and therefore adds
stability to the solution at the cost of slower convergence.
The calculations for pressure, density, and viscosity use a linear under-relaxation scheme and the
default values are 1.0. Decreasing this value applies more under-relaxation and therefore adds
stability to the solution at the cost of slower convergence.
The default values for all of the under relaxation settings will often be sufficient. In some cases,
these settings will have to be changed, usually by increasing the amount of under relaxation that
is applied. There are no general rules for these settings and only past experience can be a guide.
Variable Limits
Settings for minimum and maximum allowed variable values can be found under the Limits tab.
CFD-ACE+ will ensure that the value of any given variable will always remain within these limits
by clamping the value. Activating the Flow Module enables you to set limits for the following
variables; U, V, W (for 3D or 2D swirl cases), Pressure, Density, and Viscosity. See Variable
Limits for more information on how limits are applied.
40
Flow Module
Advanced Settings
Shared
Buffered Output
Higher Accuracy
Flow
There are two settings under the advanced options tab: Cut Diffusion at Inlets and CFL
Relaxation.
The Inlet Diffusion option allows you to disable the diffusive link to an inlet boundary. For low
pressure transport problems this may be important because it allows you to prevent the diffusive
loss of species through an inlet and gives you better control over the amount of each species in
the domain since you only have to account for inlet convection.
When using CFL based relaxation, an effective time step is calculated for each computational cell
(local time stepping). The size of the cells effective time step is calculated by determining the
minimum time scale required for convection, diffusion, or chemistry to occur in that cell. This
minimum time scale is then multiplied by a user input factor to determine the final effective time
step which will be used for that cell.
The default inertial relaxation method can be switched to the CFL based relaxation method by
going to SC-->Adv and checking the appropriate check boxes for each module. The relaxation
factor defined in SC-->Relax is used as the CFL multiplier.
Rule of Thumb: Inverse value of the usual inertial relaxation factor.
Effect of Value:
- 5 = Default Value
- 1 = More stability, Slower convergence
- 100 = Less stability, Faster convergence
The CFL based relaxation method is not available for all modules.
Flow Module
Output Options
The desired output can be specified under the Out (Output) tab. There are two types of output
available, Printed and Graphical. Printed output will be written to a text file, whether it be the
modelname.out file or another file. Graphical output will be written and stored in the DTF file and
available for further post-processing in CFD-VIEW.
Output
For steady state simulations, there are two options for when results will be written to the DTF file.
The first is End of Simulation. This option will only write results to the DTF file once the
maximum number of iterations has been reached or when the specified convergence criteria is
achieved. The Specified Interval option allows for results to be written at certain intervals during
the solution process. The file will be uniquely named in the following way:
modelname_steady.000025.DTF. A unique file can be created or the results can be written to
the same DTF file, modelname.DTF.
For transient simulations, the results will be written out at the specified time step frequency.
41
CFD-ACE_V2009.0_Modules_Manual_Part1
Printed Output
Under the Print tab, select the printed information to be written to the text based output file
(modelname.out). Activating the Flow Module allows output of a Mass Flow summary and a Force
summary in addition to the general printed output options. The Diagnostics option will print more
information to the modelname.out file, which may be useful if problems are encountered. For
more information on the BC Integral Output option, please refer to Appendix A: CFD-ACE+ Files.
The mass flow summary will provide a tabulated list of the integrated mass flow (kg/s) through
each flow boundary (inlets, outlets, interfaces (if include interfaces is selected)). The force
summary will provide a tabulated list of the pressure and viscous forces (in Newtons) integrated
over each solid boundary (walls, fluid/solid interfaces, etc.) as well as the integrated torque (in N-
m) over the same boundary conditions about the x, y and z axes.
Graphical Output
Under the Graphics tab, you can select which variables to output to the graphics file
(modelname.DTF). These variables will then be available for viewing and analyzing in CFD-
VIEW. Activating the Flow Module enables output of the variables listed in the table:
Post Processing Variables
Variable Description Units
U, V, W Velocity Vector m/s
U_absolute,
V_absolute,
W_absolute
Absolute Velocity Vector m/s
VelocityMagnitude Velocity Magnitude m/s
P Static Pressure N/m
2
P_tot Total Pressure N/m
2
Vislam Laminar Viscosity kg/m/s
Vorticity Vorticity -
STRAIN_RATE Strain Rate 1/s
RESIDUAL_U X-Direction Velocity Residual kg-m/s
2
RESIDUAL_V Y-Direction Velocity Residual kg-m/s
2
RESIDUAL_W Z-Direction Velocity Residual kg-m/s
2
RESIDUAL_P Pressure Residual kg/s
Flow Module
Post Processing
CFD-VIEW can post-process the solutions. When the Flow Module is invoked, the velocity and
pressure fields are usually of interest. A complete list of post processing variables available as a
result of using the Flow Module is shown in the table. Use CFD-VIEWs vector plot and stream
trace features to view the velocity field. The pressure field can be viewed with surface contours
and analyzed through using point and line probes.
42
Flow Module
Post Processing Variables
Variable Description Units
U, V, W Velocity Vector m/s
U_absolute,
V_absolute,
W_absolute
Absolute Velocity Vector m/s
VelocityMagnitude Velocity Magnitude m/s
P Static Pressure N/m
2
P_tot Total Pressure N/m
2
Vislam Laminar Viscosity kg/m/s
Vorticity Vorticity -
STRAIN_RATE Strain Rate 1/s
RESIDUAL_U X-Direction Velocity Residual kg-m/s
2
RESIDUAL_V Y-Direction Velocity Residual kg-m/s
2
RESIDUAL_W Z-Direction Velocity Residual kg-m/s
2
RESIDUAL_P Pressure Residual kg/s
The mass flow summary and force summary written to the output file (modelname.out) are often
used to determine quantitative results. The mass flow summary can also be used to judge the
convergence of the simulation. Due to the law of conservation of mass, the summation of all
mass flow into and out of the computational domain should be zero (unless mass sources or
sinks are present). In the simulation a summation of exactly zero is almost impossible, but you
should see a summation that is several orders of magnitude below the total mass inflow.
Vorticity is calculated as follows:
The Strain Rate components are shown below. The Strain Rate reported in CFD-ACE+ is the
magnitude of all the components.
The following are forces which are written out when the Force Summary is activated under the
Printed output option for the flow module.
43
CFD-ACE_V2009.0_Modules_Manual_Part1
Pressure forces are calculated in the following manner:
where A is the face area, FC is the face normal x-component, y-component, or z-component, and
P is the pressure. The shear forces are calculated in the following manner:
where
l
is the laminar viscosity, A is the face area, V
rel
is the relative velocity at the boundary in
the x-direction, y-direction, or z-direction, and x
N
is the distance from the cell center to the face
center. The pressure moments are calculated in the following manner:
where FC is the face center location for a given x, y,or z component and P is the pressure force
for a given x, y, or z component. The viscous moments are calculated in the following manner:
where FC is the face center location for a given x, y,or z component and F
sh_i
is the shear force
for a given x, y, or z component.
Flow Module
Frequently Asked Questions
Why do I have to specify the pressure at a fixed velocity or fixed mass flow inlet boundary
condition?
The Flow Module ultimately needs to set the value of density at the inlet boundary condition. The
pressure specified for a fixed velocity or fixed mass flow inlet will only be used to calculate the
density at that inlet. Since the inlet pressure is only used to calculate the inlet density, it is not
required when the fluid density is constant. Note that the solution results will show the calculated
inlet pressure, not the specified inlet pressure. See Fixed Velocity or Fixed Mass Flow Rate for
more information.
Why is the velocity zero in CFD-VIEW when I use the one-cell model?
For the One Cell Model, the velocity in CFD-VIEW will appear to be zero. This is due to the fact
that all the nodes lie on a wall boundary, and the velocity at the wall is zero for no-slip conditions.
44
Flow Module
What is the reference density? What value should I enter?
Buoyancy-driven flows are those in which density variations cause the fluid motion. Examples
include low-pressure mixing of gases and natural convection heat transfer. In CFD-ACE+, you
must activate Gravity on the MO/Shared tab if you want to capture buoyancy effects. Gravity is
Off by default because hydrostatic pressure variations do not contribute to fluid motion in steady
flows, and because the effect of hydrostatic pressure variation on fluid density is usually small
(non-existent for incompressible fluids).
Once youve activated it, an additional input option appears, asking you to choose how the
Reference Density is to be calculated. The reference density is explained below and what you
need to know to select the write option for your case.
The acceleration due to gravity of a fluid in any given control volume is g. In CFD-ACE+, =
0
+ ', where
0
is the reference density, and the gravitational body force is implemented as -'g.
Omitting the
0
g term in the momentum equation produces a pressure field p*, as follows:
In other words, the hydrostatic pressure variation is omitted. This formulation is useful because it
simplifies the specification of pressure boundary conditions.
Consider buoyant flow along a heated wall, as shown below in the figure below. The pressure
along the open boundary should vary linearly with height, but in order to specify this variation we
would have to use a profile boundary condition or a user subroutine. By omitting the
0
g term, we
are able to specify a constant pressure on all 3 open boundaries and set up this type of problem
with ease.
The only drawback to this formulation is that you can no longer see hydrostatic pressure
variations in CFD-VIEW, only those pressure differences due to the velocity field.
There are two ways to specify the reference density, Automatic and User-Specify. The
Automatic option behaves one of two ways, depending on whether the system is open or closed.
For open systems such as the example above, reference density is calculated from the initial
solution as the average density over all inlet/outlet boundaries. For closed systems, such as a
box heated on one side only,
0
is the average density over the entire domain.
The Automatic reference density option is not appropriate for every problem involving gravity,
only for buoyant flows where the driving forces for fluid motion are density differences. For
unstable transient cases where the weight of the fluid causes fluid motion, the User Specify
45
CFD-ACE_V2009.0_Modules_Manual_Part1
option should be chosen and the reference density set to zero. In addition, the initial pressure
field must include the hydrostatic pressure variation, i.e. must be physically realizable. Most likely
you would need a UINIT user subroutine for such cases.
In general, there is no harm in using the Automatic reference density option. However, if there is
any doubt, choose the User-Specify option and set the reference density to zero, while paying
special attention to any pressure boundary conditions, i.e. dont forget to include hydrostatic
variations. Also, be aware that an initial guess of p = 0 everywhere may be very harsh for steady-
state cases and can cause convergence problems. Increased velocity relaxation and/or a better
initialization of the pressure field can get around such problems.
What settings should I use for natural convection problems with ambient boundaries?
For natural convection problems, it is imperative that the boundary conditions are specified
properly. Often, the mistake is in the specification of pressure on an ambient "free" (or outlet)
boundary. The common practice is to use a reference pressure that is equal to the ambient
pressure and to set the pressure at the free boundaries to zero. This is a correct specification
only if the ambient boundaries all have exactly the same elevation. If there is an difference in
elevation between the free boundaries then there is a pressure difference between the
boundaries which we usually taken to be equal to gh, where h is the difference in elevation.
Incorrect Boundary Conditions
This problem can be seen clearly by simulating a "null" problem - that is, one where the we know
the trivial solution to have no temperature difference and no motion. Such a problem is illustrated
in Figure 1, where the flow along a vertical flat plate is modeled, but the plate temperature is set
to be equal to the ambient temperature.
Figure 1. Test problem conditions
46
Flow Module
If this problem is modeled using the ideal gas law for the fluid density and assign zero pressure to
all the free boundaries, the result is clearly incorrect and is shown in Figure 2. Although the
temperature field is not shown, it was checked and verified to be a constant of 292K. The
resultant velocity field shown in Figure 2 has a maximum down ward velocity of almost 3m/s.
This error occurs because the external pressure gradient was neglected when the pressure was
specified at the "free" boundaries.
Figure 2. Solution using ideal gas law and zero pressure at boundaries
Correct Boundary Conditions
There are at least three ways to correct the problem definition so that we actually describe the
problem we want to solve and obtain the correct solution. They are the follow:
1. Change nothing except the specification of the boundary pressures. This requires a
pressure specification that varies with y for the vertical boundary.
2. Assign a reference density to be used in the calculation of the buoyancy source term.
3. Use the Boussinesq approximation.
Boussinesq Approximation
With the Boussinesq approximation, a constant fluid density is used, which is evaluated at the
specified reference temperature) and the buoyancy source is calculated as:
S = o-(T - T
ref
)*-g*Vol
If T
ref
is set equal to the ambient temperature and o equal to 1/T
ref
, then there will be no externally
imposed pressure gradient because there will be no source for cell where T = T
ref
. What we are
doing with this option is subtracting off the hydrostatic pressure variation which does not
contribute to fluid motion. If this option is used, the solution will be like Figure 3. We see a
47
CFD-ACE_V2009.0_Modules_Manual_Part1
downward velocity field predicted, but the velocity magnitude is effectively zero. This would be an
acceptable solution to this problem.
Figure 3. Solution with Boussinesq approximation
Use of Reference Density
A second, alternative problem specification is to retain the ideal gas law density option, but use a
reference density. This changes the source term calculation to:
S = ( -
ref
)g*Vol
If the reference density is evaluated at ambient temperature and pressure, then the zero pressure
boundary condition is correct for this problem as well because there will be no source term for
cells (or boundaries) at the reference conditions. Figure 4 shows the results for these conditions.
Again, there is a downward velocity field with a small velocity magnitude. For this problem, the
reference density was set equal to 1.21037999941. Using only six digits of precision gave
velocity magnitudes of the order of 0.01m/s.
48
Flow Module
Figure 4. Solution using reference density
Proper Specification of Boundary Pressures
The final option is to retain all settings as in our original problem definition, but correctly specify
the boundary pressures. Initially, a pressure of zero at the upper boundary, a pressure of gh at
the lower boundary and an exponentially varying pressure along the vertical boundary. The
pressure along the vertical boundary is exponential since the density varies with pressure rather
than being constant.
What relaxation settings should I use? What is the difference between an Interial and
Linear relaxation factor?
Under relaxation is a constraint on the change of a dependent or auxiliary variable from one
solution iteration to the next. It is required to maintain the stability of the coupled, non-linear
system of equations. The relax tab in the solver control panel (see Figure 1) allows the user to
set under-relaxation factors for each of the solved variables and the auxiliary variables.
49
CFD-ACE_V2009.0_Modules_Manual_Part1
Figure 1. Solver Control - Under Relaxation
The panel contains four columns: the first defines the variable, the second contains a slider bar
which can be used to adjust the value, the third contains up/down buttons to adjust the order of
magnitude of the value, and the fourth is a field for the under relaxation value itself.
We have different methods for applying under relaxation for the solved and auxiliary variables
that are listed below:
Inertial Relaxation (I):
Inertial under relaxation (I) is applied to variables, which are directly solved for (dependent
variables as determined by active modules) during the iterative procedure, for example,
velocities, pressure correction, enthalpy, etc.
- I usually varies from 0.0 to 2.0 with default value of 0.2.
- Increasing the value of I adds constraint. It means increasing I increases stability.
- Increasing the value of I slows convergence. It means an increase in I will take more
time to get the same order of convergence.
- Values of I greater than 1.5 are allowed but not recommended.
Linear Relaxation (L):
Linear under relaxation (L) is applied to all variables that are computed during the solution
procedure. These variables are called auxiliary variables, which are computed from the
solved (dependent) variables, for example, density, pressure, temperature etc.
- L usually varies from 0.0 to 1.0 with default value of 1.0.
- Decreasing the value of L adds constraint. It means decreasing L increases stability.
- Decreasing the value of L slows convergence. It means a decrease in L will take
more time to get same order of convergence.
It all can be summarized in Figure-2 and Figure-3 below.
50
Flow Module
Figure 2. Under Relaxation for Faster Convergence
Figure-3. Under Relaxation for More Stability
Note: Please note that relaxation values can help in getting faster convergence or it may help
prevent divergence. For a given problem (identical BC/VC/IC), change in relaxation values may
take more or less number of iterations to reach convergence. But as long as problem is fully
converged, you will get the same result irrespective of relaxation values.
Tips on troubleshooting your problems:
The following tips are just guidelines that can help in getting a converged solution or faster
convergence. The values on relaxation can be problem specific, so there are no hard and fast
rules as to which value one should use.
1. Problem Diverges:
If you see that your problem is diverging, you can try the following:
- Make sure that you have applied correct scaling and all input values (BC/VC) are
correct or at least in reasonable range.
- Check the residual and see what variable diverges or starts diverging first.
- Decrease the linear under relaxation (from 1.0 to say 0.7) for that variable.
- In order to make it more stable, you can also increase inertial under relaxation for the
corresponding solved (dependent) variable.
- For compressible flows, decreasing linear under relaxation for density helps.
51
CFD-ACE_V2009.0_Modules_Manual_Part1
- For problem involving heat transfer, if you see enthalpy is diverging, decreasing the
linear relaxation of temperature from default value of 1.0 to smaller value like 0.7 can
help in getting converged solution.
- For Fluid Structure Interaction problems, decreasing the linear relaxation on pressure
helps to moderate the pressure fluctuations seen by the stress solver, reducing the
displacement fluctuations and aiding in convergence.
- If it is a Fluid Structure Interaction problem and you encounter negative volumes, first
try to decrease the linear relaxation for pressure to a value of 0.3 or 0.2. If the
problems still exists, then you can try to decrease the linear relaxation for Grid
Deformation anywhere from 0.5 to 0.1. This basically restricts the grid deformation in
the solid volumes to 50% (if a value of 0.5 is used) of the actual value due to
sustained pressures every time you solve for stress during the time step. Upon
convergence, you still get the correct grid deformation.
- For complex physics, when small changes in relaxation do not work, change the
inertial relaxation values to 0.5. Also, reduce the linear factors to 0.3 and rerun. If
this does not work, change the inertial factors to 0.9 and the linear ones to 0.1. These
factors can be changed up to 1.5 for inertial and 0.01 for linear. Anything higher may
result in a solution that has been frozen to the initial field.
Another item that may help is a change to the AMG solver for pressure correction or enthalpy. If
convergence problems still persist, look at the residual information especially noting the location
of the maximum residual. Next examine the grid closely at this spot in CFD-VIEW and look for
skewness. Sometimes problem areas can be isolated by plotting the results every few iterations.
The problem area is generally the location where the flow field first becomes unstable.
2. Slower Convergence:
If you see that convergence is very slow, you can try following:
- Check the residuals and see what variable has slow convergence (might also remain
flat)
- Decrease the inertial under relaxation (from 0.2 to say 0.02) for that variable.
- For conjugate heat transfer problems, decreasing the inertial relaxation of enthalpy
from default value of 0.05 to smaller number like 1E-05 can help in faster
convergence.
- When solving for the electric module, decreasing the inertial relaxation of electric
potential from 0.0001 to smaller number like 1E-07 can help in faster convergence.
How is the stream function calculated?
The stream function technique is useful for solving two dimensional flow problems. As an
example, take two dimensional, incompressible flow in the x-y plane. For this situation, the
stream function can be derived as follows:
This equation can be satisfied by introducing a stream function +(x,y)such that:
therefore
52
Flow Module
Integrating this equation will yield the stream function. Lines of constant + are streamlines of the
flow, where d = 0.
In the case of steady simulation for a closed system which has no inlet/outlet, the
pressure/density does not follow the surrounding wall temperature change, and the mass
in the system is not conserved. How is this dealt with?
Basically, we make a correction to pressure to ensure continuity, not the density. For this case,
there is no correction to pressure (grad(rho*V) = 0).
Details for a closed system in steady state with isothermal walls.
For a closed system in steady state with isothermal walls, if the temperature is doubled then one
would expect the pressure to double. However, the density is reduced by a factor of two, which
represents a mass loss. This is due to the fact that grad(rho*V) = 0, and thus the pressure does
not change.
Flow Module
Examples
The following tutorials use the Flow Module exclusively:
- Laminar Flow Past a Backward Facing Step
- Supersonic Flow over a Bump or Ramp
The following tutorials use the Flow Module in conjunction with one or more other modules:
- Turbulent Flow Past a Backward Facing Step
- Natural Convection between Concentric Thick-walled Cylinders
- Oil Flow through a Compliant Orifice
- Turbulent Mixing of Propane and Air (with and without reactions)
- Transonic Flow Over NACA 0012 Airfoil
- Multi-step Reaction in a Gas Turbine Combustor
- Surface Reaction in a 2-D Reactor
- Generic Semiconductor Reactor
Flow Module
References
1. Bird, R. Byron, Warren E. Stewart, and Edwin N. Lightfoot. Transport Phenomena.
2
nd
ed. New York: John Wiley & Sons, Inc, 2002. pp. 23-27, 84, 240-243, 848, 866.
2. Fung, Y.C., Biomechanics: mechanical properties of living tissues. 2
nd
ed., Springer,
1993.
3. P.D. Ballyk, D.A. Steinman and C.R. Ethier. Simulation of NonNewtonian Blood
Flow in an EndtoSide Anastomosis, Biorheology, Vol. 31: pp. 565586, 1994.
4. Walburn, F.J. and D.J. Schneck, A Constitutive Equation for Whole Human Blood
Biorheology, Vol. 13, pp. 201-210, 1976.
5. Giersiepen M., Wurzinger, L.J., Opitz, R., and Reul, H., Estimation of Shear Stress-
Related Blood Damage in Heart Valve Prostheses - in vitro Comparison of 24 Aortic
Valves. The International Journal of Artificial Organs 13.5(1990): 300-306.
53
CFD-ACE_V2009.0_Modules_Manual_Part1
54
6. Veijola, T., Kuisma, H., and Lahdenpera, J., Equivalent Circuit Model of the Squeeze
Gas Film in a Silicon Accelerometer. Sensors and Actuators A 48(1995): 239-248.
7. W. Ostwald, Kolloid-Zeitschrift, 26, 99,-117 (1925); A. de Waele, Oil Color Chem.
Assoc. J., 6, 33-38 (1923).
8. P. J. Carreau, Ph.D thesis, University of Wisconsin, Madison (1968).
Heat Transfer Module
Heat Transfer Module
Introduction to the Heat Module
The Heat Transfer Module performs heat transfer analysis and is an integral part of the CFD-
ACE-SOLVER. Use the Heat Transfer Module for all situations where heat transfer processes
may have a significant impact on the final solution. Activating the Heat Transfer Module implies
the solution of the total enthalpy form of the energy equation.
Many types of heat transfer analysis can be performed with the Heat Transfer Module, from basic
conduction/convection to complex radiation modeling (with the use of the companion Radiation
Module discussed in Radiation Module). Heat transfer analysis can be performed in stand-alone
mode (pure heat transfer analysis) or coupled with other modules (such as the Flow, Mixing,
Stress Modules, etc.) for a multi-physics simulation. The Heat Transfer Module includes:
- Applications
- Features
- Theory
- Limitations
- Implementation
- Examples
- References
Heat Transfer Module
Applications
CFD-ACE+ can simulate many types of heat transfer problems. The simplest are pure heat
conduction problems (i.e., heat conduction through solids). More advanced applications will add
the simulation of flow or mixing phenomena, and the most advanced will add higher physical
models such as radiation and finite element stress solution. The Heat Transfer Module solves for
the energy in the system and can be used to produce the temperature field and energy transfer
characteristics of the model.
Thermal Field Calculations
The Heat Transfer Module is often used to determine the thermal field within a given geometry.
Use CFD-ACE+ to predict the temperature field for comfort analysis or to determine if the
materials can survive the temperature environment.
Heat Transfer Calculations
The Heat Transfer Module solves the energy (total enthalpy) equation, and can be used to
determine the heat transfer characteristics of the system. CFD-ACE+ can determine the heat
transfer rate through any boundary (internal or external) of the model. Heat transfer rate
calculations help determine heating or cooling requirements.
Pure Conduction Problems
The simplest heat transfer analysis problems are pure conduction problems. In these cases there
is no fluid flow and all of the volume conditions are solids. CFD-ACE+ can handle these problems
with ease and can simulate cases with multiple solids with different properties.
55
CFD-ACE_V2009.0_Modules_Manual_Part1
Conjugate Heat Transfer Problems
In many engineering problems, the flow domain consists of internal solids such as baffles, tubes,
fins, or vanes. Thermal energy transport can occur across solid-fluid interfaces. In such cases,
the fluxes on the solid and the fluid sides must match at the interface. This is the correct
conservative way to solve the energy equation, and is called Conjugate Heat Transfer (CHT)
analysis. Examples include cooling jacket flows, heat exchanger analysis, and ice-melting
(defrosting) on windshields.
Natural Convection Problems
The Heat Transfer Module (in conjunction with the Flow Module) can be used to solve natural
convection problems. These flows are seen in many applications, such as free convective cooling
problems, and cooling towers.
Multi-Physics Applications
The Heat Transfer Module can be used with (and is required by) many of the other modules in
CFD-ACE+ to perform multi-physics analyses. Some of the more commonly added modules are
given in the list below. Examples of these types of applications are described in each modules
section.
- Flow (with or without Turbulence)
- Radiation
- Mixing (with or without gas-phase and surface reactions)
- Spray (with or without evaporation)
- Stress
- Plasma
- Electrophysics
- Biochemistry
Heat Transfer Module
Features and Limitations of the Heat Module
Features
The Heat Transfer Module has the following built in features:
- The ability to model ice melting problems
- The ability to model moving (translating or rotating) solids (without grid motion)
- The ability to model solidification problems
- A special boundary condition to simulate a heat source adjacent to a wall
Ice Melting
The Ice Melting feature simulates the heat transfer requirements for the phase change of a
material from a solid state to a liquid state. The solver, however, will not allow the material to flow
after it has melted. This feature has been used extensively to simulate the transient defrosting
process of automobile windshields.
Solidification
The Solidification feature simulates the heat transfer in phase change during the solidification
process. Coupled with the flow module, this feature also allows you to simulate the mush flow in
56
Heat Transfer Module
the mushy zone. Two options are provided to describe the solidification process: isothermal and
mushy.
Moving Solids
The Moving Solids feature simulates the heat transfer convection in a rotating or translating solid
without the need for implicit grid motion. A volume condition can be selected to be moving so that
the heat flow due to the motion of the solid can be captured. This feature has been used, for
instance, to simulate the heating of translating parts in an oven, and the cooling of automotive
disk brake rotors.
Wall Heat Sources
The Wall Heat Source feature is an additional heat source/sink that can be applied to the cells
adjacent to wall boundary conditions. This allows the wall to be held to a fixed temperature, or
heat flux, for instance while the adjacent cells are supplied with heat by other means (such as a
thin (sub grid scale) strip heater or laser power deposition).
The wall, apart from being held at fixed temperature or heat flux, can also be held as adiabatic,
external heat (convect), external heat (radiate), or external heat (both). Therefore, all the options
under the Heat boundary conditions are applicable whenever you turn on the Wall Heat Source.
See Boundary Conditions-Walls for details.
Limitations
The following limitations apply when using the Heat Transfer module:
- When performing Ice Melting simulations, the solid known as ice is allowed to melt but is
not allowed to flow after it has been melted.
- Thin wall and parallel are not supported.
- Total heat source feature cannot be used in parallel runs, use volumetric heat sources
instead.
- Arbitrary Interface on a conjugate wall is not recommended.
Heat Transfer Module
Theory
The Theory section describes the mathematical equations used by the Heat Transfer Module.
See Numerical Methods for details on the methods used to solve these equations.
Heat transfer processes are computed by solving the equation for the conservation of energy.
This equation can take several forms and CFD-ACE+ numerically solves the energy equation in
the form known as the total enthalpy equation. This form is fully conservative and is given in
equation 2-1.[1]
(2-1)
where:
57
CFD-ACE_V2009.0_Modules_Manual_Part1
h
o
= the total enthalpy and is defined as:
(2-2)
where:
i
=
The internal energy and is a function of the state
variables and T
k
eff
=
The effective thermal conductivity of the material.
In laminar flow, this will be the thermal conductivity
of the fluid, k. In turbulent flows:
where o
t
is the turbulent Prandtl number.
p = The static pressure
t
ij
=
The viscous stress tensor which is described in
detail in the Flow Module-Theory section
S
h
contains terms for additional sources due to reactions, radiation, spray, body forces, etc. The
actual source term for each of these features is described in the section that explains that feature.
Heat Module Model Setup
Heat Transfer Module
Implementation and Grid Generation
The Heat Transfer section describes how to set up a model for simulation using the Heat Transfer
Module of the CFD-ACE-Solver. The Heat Transfer Implementation section includes:
- Model Setup and Solution - Describes the Heat Module related inputs to the CFD-ACE-
Solver
- Post Processing - Provides tips on what to look for in the solution output
You can apply the Heat Transfer Module to any geometric system (3D, 2D planar, or 2D
axisymmetric). All grid cell types are supported (quad, tri, hex, tet, prism, poly).
The general grid generation concerns apply, for example, ensure that the grid density is sufficient
to resolve thermal gradients, minimize skewness in the grid system, and locate computational
boundaries in areas where boundary values are well known.
If you have regions in the geometry that have heat sources applied, or are moving solids or ice
melting regions, then the regions where they exist must be separate volume conditions. Using
CFD-GEOM terminology, in a structured grid, these will be separate structured blocks in 3D or
faces in 2D. In an unstructured grid, the regions must be defined as separate unstructured
domains in 3D or loops in 2D. This will help assign these regions as heat sources, ice melting, or
moving solids.
Heat Transfer Module
Problem Type
58
Heat Transfer Module
Click the Problem Type [PT] tab to see the Problem Type Panel. See Control Panel-Problem
Type for details.
Select Heat Transfer to activate the Heat Transfer Module. The Heat Transfer Module is required
for many simulations and can work in conjunction with most of the other Modules in CFD-ACE+.
The only exceptions are the Cavitation and Free Surface Modules which must be run as
isothermal problems.
Heat Transfer Module
Model Options-Shared Tab
There are no settings under the Shared tab that directly affect the Heat Transfer Module.
However, if free convection (buoyancy) flows are to be simulated then activation of the gravity
source term under the Shared tab will be necessary. See Control Panel-Model Options for details
about this option.
If you want to run a simulation using Chimera, simply activate the Chimera option then make the
appropriate Chimera settings in the VC and BC tabs. For more information on the Chimera Grid
option, please check the Chimera Grid Methodology chapter.
Heat Transfer Module
Model Options-Heat Tab
The model options for the Heat Transfer Module are located under the Heat tab.
Model Options Panel in Heat Transfer Settings Mode
Ice Melting
Select Ice Melting to activate the ice-melting module. It is designed to compute the defrosting
process for ice-build up on automobile windshields. The ice melting properties need to be
provided as volume conditions and are described in Volume Conditions-Ice Melting Properties.
Solidification
Select Solidification to activate the solidification module that is designed to compute the
solidification process and the phase change process. The solidification properties need to be
provided as volume conditions and are described in Volume Conditions-Solidification Properties.
Moving Solid
59
CFD-ACE_V2009.0_Modules_Manual_Part1
Select Moving Solid to compute the convective terms in solids in the energy equation.
Characteristics about the moving solids need to be provided as volume conditions and are
described in Volume Conditions-Moving Solid Properties).
Heat Module Volume Conditions
Heat Transfer Module
Volume Conditions
Click the Volume Conditions [VC] tab to see the Volume Condition Panel. See Control Panel-
Volume Conditions for details. Before any property values can be assigned, a volume condition
entity must be made active by picking a valid entity from either the Viewer Window or the VC
Explorer.
General heat sources can be specified by changing the volume condition setting mode to Heat.
For additional information, see Numerical Methods-Discretization-Direct Specification of Source
Terms, User Subroutines-User Defined Source Terms, and Solidification-Definition of Source
Terms. With the volume condition setting mode set to Properties, select any volume conditions
and ensure that the volume condition type is set to either Fluid or Solid.
There are two volume condition properties required by the Heat Transfer Module; specific heat
and thermal conductivity.
If the Ice Melting feature has been activated, then inputs for the properties of the ice are required
for solid volume conditions.
The methods used to evaluate the specific heat and conductivity properties and the required
inputs are given in the table, Specific Heat Evaluation Methods and Required Inputs, and the
following table, Conductivity Evaluation Methods and Required Inputs.
Specific Heat: Thermal Conductivity
Constant Constant User Subroutine (UCOND)
Polynomial in T Prandtl Number
Piecewise Linear in T Polynomial in T
Mix JANNAF Method Piecewise Linear in T
Mix Polynomial in T Mix Kinetic Theory
Mix Piecewise Linear in T Mix Piecewise Linear in T
User Subroutine
(UCPH_FROM_T)
Mix Polynomial in T
Specific Heat
Constant
The constant options allows for the specification of the specific heat. This option is appropriate
when the specific heat of the material does not depend on any other quantity, such as
temperature.
Required Module (s): Heat
Required Input (s): Specific Heat in J/kg-K
Polynomial in T
This option will calculate the specific heat as a function of temperature using a polynomial of the
form:
60
Heat Transfer Module
Required Module (s): Heat
Required Input (s): Polynomial Coefficients
Piecewise Linear in T
The temperature and the corresponding specific heat at that temperature must be input, which
the CFD-ACE-SOLVER will take and use to interpolate between values to set the specific heat.
The interpolation is done as follows:
where n is the index for the table of inputs and runs from 1 to number of data pairs.
Required Module (s): Heat
Required Input (s): Data pairs of Temperature and Specific
Heat
Mix JANNAF Method
The mix JANNAF method is curve fits for calculating the specific heat and enthalpy of the
following form
The coefficients are obtained from curve fits of experimental data.
Required Module (s): Heat, Chemistry
Required Input (s): JANNAF coefficients, Lower
temperature limit, Break point temperature, and Upper
temperature limit
Mix Polynomial in T
The specific heat of the mixture is evaluated as
where
Required Module (s): Heat, Chemistry
Required Input (s): Polynomial coefficients
Mix Piecewise Linear in T
61
CFD-ACE_V2009.0_Modules_Manual_Part1
The temperature and the corresponding specific heat at that temperature must be input for each
species, which the CFD-ACE-SOLVER will take and use to interpolate between values to set the
specific heat. The interpolation is done as follows:
where n is the index for the table of inputs and runs from 1 to number of data pairs. The specific
heat for each species is calculated and the mixture specific heat is then evaluated as:
Required Module (s): Heat, Chemistry
Required Input (s): Data pairs of Temperature and Specific
Heat
User Subroutine (UCPH_FROM_T)
This option is available for implementing a user defined evaluation for specific heat if the option is
not available through CFD-ACE-GUI. The user subroutine required for setting the specific heat is
UCPH_FROM_T. For more information on user defined volume condition (property) routines,
please refer to the volume condition routine section of the User Subroutines chapter.
Thermal Conductivity
Constant
The constant options allows for the specification of the thermal conductivity. This option is
appropriate when the thermal conductivity of the material does not depend on any other quantity,
such as temperature.
Required Module (s): Heat
Required Input (s): Thermal Conductivity in W/m-K
Prandtl Number
This option allows for the specification of the Prandtl number, which CFD-ACE-SOLVER will then
use to calculate the thermal conductivity. The thermal conductivity is then calculated as:
Required Module (s): Heat
Required Input (s): Prandtl number
Polynomial in T
This option will calculate the thermal conductivity as a function of temperature using a polynomial
of the form:
Required Module (s): Heat
62
Heat Transfer Module
Required Input (s): Polynomial Coefficients
Piecewise Linear in T
The temperature and the corresponding thermal conductivity at that temperature must be input,
which the CFD-ACE-SOLVER will take and use to interpolate between values to set the thermal
conductivity. The interpolation is done as follows:
where n is the index for the table of inputs and runs from 1 to number of data pairs.
Required Module (s): Heat
Required Input (s): Data pairs of Temperature and Thermal
Conductivity
Mix Kinetic Theory
[1]
The Mix Kinetic Theory option will use the kinetic theory of gases to calculate the thermal
conductivity of the gas or mixture of gases. For a pure monatomic gas, the thermal conductivity
is defined as
where
k
i
= thermal conductivity of species i
MW
i
= molecular weight of species i
T = temperature in Kelvin
o
i
=
characteristic diameter of the molecule in
Angstroms
O
k
= collision integral
The collision integral, O
k
, is given by
where T
*
is the dimensionless temperature and is given by
where c is the characteristic energy, k is Boltzmann's constant, and T is the temperature. To
calculate the mixture thermal conductivity using kinetic theory, the following equation is used:
where:
63
CFD-ACE_V2009.0_Modules_Manual_Part1
x
i
,x
j
= mass fraction of species i and species j
i
= viscosity of species i
= dimensionless quantity
and u
i,j
is given by:
Required Module (s): Heat, Chemistry
Required Input (s): Molecular Weight of each species,
Characteristic Energy, and Collision Diameter. These
quantities must be input in the Database Manager for each
species.
Mix Piecewise Linear in T
The temperature and the corresponding thermal conductivity at that temperature must be input for
each species, which the CFD-ACE-SOLVER will take and use to interpolate between values to
set the thermal conductivity. The interpolation is done as follows:
where n is the index for the table of inputs and runs from 1 to number of data pairs. The specific
heat for each species is calculated and the mixture specific heat is then evaluated as:
Required Module (s): Heat, Chemistry
Required Input (s): Data pairs of Temperature and Specific
Heat
Mix Polynomial in T
The thermal conductivity of the mixture is evaluated as
where
Required Module (s): Heat, Chemistry
Required Input (s): Polynomial coefficients
64
Heat Transfer Module
User Subroutine (UCOND)
This option is available for implementing a user defined evaluation for thermal conductivity if the
option is not available through CFD-ACE-GUI. The user subroutine required for setting the
specific heat is UCOND. For more information on user defined volume condition (property)
routines, please refer to the volume condition routine section of the User Subroutines chapter.
Heat Transfer Module
Volume Conditions-Ice Melting Properties
If you have activated the Ice Melting feature, (see Heat Tab-Ice Melting for information on how to
activate this feature), you will be able to set phase change properties for any solid type of volume
condition. The default method is No Melting which means that the selected volume condition will
not undergo a phase change calculation. If you change the evaluation method to Constant, you
will be required to input the latent heat of fusion, melting temperature, and initial temperature. The
solver will account for the energy required for the phase change process.
See Also
Volume Conditions-Solidification Properties
Volume Conditions-Moving Solid Properties
Heat Transfer Module
Volume Conditions-Solidification Properties
If you have activated the Solidification feature (see Heat Tab-Solidification for information on how
to activate this feature), you will be able to set phase change properties for any fluid type of
volume condition. The default setting is No Solidification which means that the selected volume
condition will not undergo a phase change calculation. If the Isothermal option is selected, you
will be required to input the latent heat and solidification temperature.
If you choose the Mushy option, you must enter latent heat, melting temperature (TLow) and
solidification temperature (THigh). The solver will account for the energy required for the phase
change process. See Solidification Module-Solidification Process for details on the phase change
process.
See Also
Volume Conditions-Ice Melting Properties
Volume Conditions-Moving Solid Properties
Heat Transfer Module
Volume Conditions-Moving Solid Properties
If you have activated the Moving Solid feature, (see Heat Tab-Moving Solid for information on
how to activate this feature) you can set the moving solid parameters for each solid type of
volume condition.
To set moving solid parameters:
1. Set the volume condition setting mode to Heat.
2. Pick the volume conditions in the model that are of solid type.
3. Activate Moving Solid for the selected volume conditions.
4. Select a solid motion evaluation method (translation or rotation).
5. Specify the velocity (for translating solids) or rotation vector and center of rotation (for
rotating solids).
See Also
65
CFD-ACE_V2009.0_Modules_Manual_Part1
Volume Conditions-Solidification Properties
Volume Conditions-Ice Melting Properties
Boundary Conditions
Heat Transfer Module
Boundary Conditions-Introduction
Click the Boundary Conditions [BC] tab to see the Boundary Conditions Panel. See Control
Panel-Boundary Conditions for details. To assign boundary conditions and activate additional
panel options, select an entity from the viewer window or the BC Explorer.
The Heat Transfer Module is fully supported by the Cyclic, Thin Wall, and Arbitrary Interface
boundary conditions. (See Cyclic Boundary Conditions, Thin-Wall Boundary Conditions, or
Arbitrary Interface Boundary Conditions for details).
The boundary conditions for the Heat Transfer Module are located under the Heat tab and can be
reached when the boundary condition setting mode is set to General. Each boundary condition is
assigned a type (e.g., Inlet, Outlet, Wall, etc.). This section describes the implementation of each
type with respect to the Flow Module. The Boundary Conditions section includes:
- Inlets/Outlets
- Walls/Rotating Walls
- Symmetry
- Interfaces
- Thin Walls
- Cyclic
Heat Transfer Module
Boundary Conditions-Inlets/Outlets
Inlets
There are no Heat Transfer Module related settings available for inlet boundary conditions,
temperature at the inlet is specified under the Flow tab. See Inlets in Flow Module for more
information.
Outlets
There are no Heat Transfer Module related settings available for outlet boundary conditions,
temperature at the outlet is specified under the Flow tab. See Outlets in the Flow Module for more
information. The specified outlet temperature will only be used in the case where there is inflow
through the outlet boundary.
Heat Transfer Module
Boundary Conditions-Walls/Rotating Walls
There are two types of wall boundary conditions available for the Heat Transfer Module:
- The boundary condition itself (i.e., the computational boundary)
- The ability to add a heat source to the cells adjacent to the wall boundary condition
For the wall boundary condition, the Heat Transfer Module needs to know how to set the heat flux
for each cell face on the boundary condition patch. There are various ways to specify the
66
Heat Transfer Module
information and the following six methods (known as Heat Subtypes) are available when you click
the Heat tab, and select one of the following from the Heat Subtype pull-down menu.
Adiabatic Option
The wall Adiabatic subtype sets the heat flux to zero. The wall temperature is allowed to float and
will be calculated by the solver.
Isothermal Option
The wall Isothermal subtype enables you to set the wall temperature (T
w
) to a specified value.
The heat flux, qw, needed to maintain that value will be calculated by the solver as:
(2-3)
where:
k = fluid or solid conductivity
T
c
= cell center temperature
dx =
distance from the wall to the cell
center
Heat Flux Option
The wall Heat Flux subtype enables you to fix the wall heat flux to a specified value. The wall
temperature is allowed to float and will be calculated by CFD-ACE-SOLVER. When you select the
Heat Flux subtype, the following panel appears and prompts you to select additional features:
- Constant: a constant heat flux (W/m2) can be specified at this boundary
- Profile X: you can input heat flux (W/m2) as a profile of X (m)
67
CFD-ACE_V2009.0_Modules_Manual_Part1
- Profile Y: you can input heat flux (W/m2) as a profile of Y (m)
- Profile Z: you can input heat flux (W/m2) as a profile of Z (m)
- Profile 2D: you can input heat flux (W/m2) as a profile in a 2D plane
- Profile in time: you can input heat flux (W/m2) as a profile in time (s)
- Profile from file: you can input heat flux (W/m2) from an outside file (file name is required
and the default path is current directory). The format of profile BC file can be found in
Appendix A CFD-ACE+ Files.
- Parametric: you can input heat flux (W/m2) as function of X, Y, Z, and T(time, s).
- User Sub(ubound): heat flux (W/m2) will be specified by user subroutine. See User
Subroutines (UBOUND).
External Heat Transfer (by convection) Option
The wall External Heat Transfer (Convect) subtype simulates heat transfer to/from the external
environment (i.e., the area outside of the computational grid system) by convection. This subtype
fixes neither the wall temperature or heat flux. Instead, the heat transfer at the wall is calculated
as:
(2-4)
where:
h
c
= external heat transfer coefficient
T
ext
= external temperature
The wall temperature (T
w
) is determined by balancing the external and internal heat flux and
solving for the wall temperature.
External Heat Transfer (by radiation) Option
The wall External Heat Transfer (Radiate) subtype simulates heat transfer to/from the external
environment (i.e., the area outside of the computational grid system) by radiation. This subtype
fixes neither the wall temperature or heat flux. Instead, the heat transfer at the wall is calculated
as:
(2-5)
where:
o = Stefan-Boltzmann constant (5.6696E-8 W/m
2
-K
4
)
c
e
= external emissivity coefficient
= temperature of the radiation source or sink
The wall temperature (T
w
) is determined by balancing the external and internal heat flux and
solving for the wall temperature.
68
Heat Transfer Module
External Heat Transfer (by convection and radiation) Option
The wall External Heat Transfer (Both) subtype combines the convection and radiation subtypes
so that the heat transfer at the wall is calculated as:
(2-6)
The wall temperature (T
w
) is determined by balancing the external and internal heat flux and
solving for the wall temperature.
Solid Cell at Wall
The Solide Cell at Wall option provides a simple treatment on the heat transfer in the external
solid wall (no mesh is required in the wall). In the figures below, ic1 and ic2 are two cells
neighboring an external wall boundary and solid cells are added in Figure 2. The key idea is
described as:
The heat transfer between the wall and fluid cell:
(2-7)
T
w
= wall temperature
T
c
= temperature at the cell center
h
f
= fluid-side local heat transfer coefficient
Heat transfer from the solid cell to the fluid cell (no heat transfer from neighboring solid cells):
(2-8)
T
s
= temperature of the solid cell
k
s
= thermal conductivity of solid
d
n
= thickness of the solid border
Wall Boundary - No Solid Cell Wall Boundary - With Solid Cell
For fixed flux and adiabatic wall boundary conditions:
69
CFD-ACE_V2009.0_Modules_Manual_Part1
(2-9)
With isothermal wall, T
s
is fixed, then:
(2-9A)
High thermal conductivity in the solid will promote the heat conduction between the local
boundary cell and its neighboring cells. The promotion effect can be included in the calculation of
face conductivity.
Without solid cell, the face conductivity (between ic1 and ic2):
(2-10)
with solid cell:
(2-11)
A
s
= face area between two neighboring solid cells
A
f
= face area between neighboring fluid cells
k = conductivity
F = weight function
We recommend that this model be applied on smooth surfaces.
Wall Heat Source
When checked, this option enables you to have a heat source imposed on the cells adjacent to
any wall boundary condition. Wall sources specify additional sources of heat in cells adjacent to
wall boundary conditions while still maintaining the wall boundary condition as specified above
(e.g., isothermal, adiabatic, etc.). Upon activating the Wall Heat Source option, you will be
prompted to enter the per unit area heat source (W/m
2
) to be applied to all of the cells adjacent to
the active wall boundary condition. This effectively adds a volumetric heat source to those cells.
The total amount of heat added to each cell (W) will be the per unit area heat source value
specified (W/m
2
) multiplied by the area of the cells boundary face (m
2
). Wall heat sources are not
boundary conditions. They are additional conditions that are imposed at the wall and their value
must be known prior to the calculation.
Heat Transfer Module
Boundary Conditions-Symmetry
The symmetry boundary condition is a zero-gradient condition. Heat Transfer is not allowed to
cross the symmetry boundary condition so it effectively behaves as an adiabatic wall. No values
need to be specified for symmetry boundary conditions.
70
Heat Transfer Module
Heat Transfer Module
Boundary Conditions-Interfaces
The interface boundary condition is used to allow two computational regions to communicate
information. If the interface boundary condition is used to separate two solid regions, or to
separate a solid and fluid region then a Wall Heat Source may be added. Interfaces that exist
between two fluid regions cannot be used for Wall Source specification.
Interface boundary conditions can be converted to Thin Walls (see Thin-Wall Boundary
Conditions). See Arbitrary Interface Boundary Conditions for information on other ways for
computational domains to communicate.
Heat Transfer Module
Boundary Conditions-Thin Walls
The Thin Wall boundary condition is fully supported by the Heat Transfer Module. You may
optionally choose to activate the Thermal Gap Model feature which reduces the heat transfer
across the thin wall. (See Thin-Wall Boundary Conditions for instructions on how to setup a Thin
Wall boundary condition.
There are two Heat Transfer Module related settings available for a thin wall boundary condition;
thickness, and conductivity. Both of these settings can be found under the Heat Transfer (Heat)
tab when the thin wall has been selected.
The thickness and conductivity settings enable you to impose a heat transfer resistance which
causes a temperature jump to be calculated across the thin wall. See Thin-Wall Boundary
Conditions for details on how to set these values.
You may choose to activate the Wall Source feature which adds a heat source to the cells
adjacent to each side of the thin wall boundary condition. The wall source feature is described in
detail in Walls and its application to thin walls is described in Thin-Wall Boundary Conditions.
Heat Transfer Module
Boundary Conditions-Cyclic
The Cyclic boundary condition is fully supported by the Heat Transfer Module. See Cyclic
Boundary Conditions for instructions on how to setup a Cyclic boundary condition. There are no
Heat Transfer Module related settings for the Cyclic boundary condition.
Heat Transfer Module
Initial Conditions
Click the Initial Conditions [IC] tab to see the Initial Condition Panel. See Control Panel-Initial
Conditions for details.
The Initial Conditions can either be specified as constant values or read from a previously run
solution file. If constant values are specified then you must provide initial values for the Heat
Transfer Module. The only value that needs to be specified is temperature (T).
Although the Initial Condition values do not affect the final solution, you should specify reasonable
values so that the solution does not have convergence problems at start-up.
Heat Transfer Module
Solver Control Settings
Spatial Differencing Scheme
Under the Spatial Differencing tab you can select the differencing method to be used for the
convective terms in the equations. Activating the Heat Transfer Module enables you to set
parameters for enthalpy calculations. The default method is first order Upwind. See Control
71
CFD-ACE_V2009.0_Modules_Manual_Part1
Panel-Spatial Differencing Scheme for details on the different differencing schemes. See
Numerical Methods for numerical details of the differencing schemes.
Solver Selection
Under the Solvers tab, select the linear equation solver to be used for each set of equations.
Activating the Heat Transfer Module enables you to set parameters for enthalpy calculations. The
default linear equation solver is the conjugate gradient squared + preconditioning (CGS+Pre)
solver with 50 sweeps. The default convergence criteria is 0.0001. See Control Panel-Solver
Controls for more information on the different linear equation solvers available. Also see Linear
Equation Solvers for numerical details of the linear equation solvers.
Relaxation Parameters
Under the Relaxation tab, select the amount of under relaxation to be applied for each of the
dependent (solved) and auxiliary variables used for the energy equation. Activating the Heat
Transfer Module enables you to set parameters for the dependent variable enthalpy, as well as
the auxiliary variable, temperature. See Control Panel-Under Relaxation Parameters for details
on setting the under relaxation values. See Numerical Methods-Under Relaxation for numerical
details of how under-relaxation is applied.
The enthalpy equation uses an inertial under relaxation scheme and the default value is 0.2.
Increasing this value applies more under relaxation and therefore adds stability to the solution at
the cost of slower convergence.
The calculations for temperature use a linear under relaxation scheme and the default values are
1.0. Decreasing this value applies more under relaxation and therefore adds stability to the
solution at the cost of slower convergence.
The default values for all of the under relaxation settings will often be sufficient. In some cases,
these settings will have to be changed, usually by increasing the amount of under-relaxation that
is applied. If the heat transfer problem is fairly simple, then the inertial factor for enthalpy can
often be reduced to allow faster convergence. There are no general rules for these settings and
only past experience can be a guide.
Variable Limits
The Limits Tab enables you to set minimum and maximum variable values. CFD-ACE+ will
ensure that the value of the variable will always remain within these limits by clamping the value.
Activating the Heat Transfer Module enables you to set limits for enthalpy and temperature
variables. See Control Panel-Variable Limits for details on how limits are applied.
Advanced Settings
In CFD-ACE+, by default, inertial under-relaxation of dependent variables is used to constrain the
change in the variable from one iteration to the next in order to prevent divergence of the solution
procedure.
You can switch the default inertial relaxation method to the CFL based relaxation method by
going to the Solver Control panel's Advanced tab and checking the appropriate check boxes for
each module.
The CFL based relaxation method is not available for all modules.
The relaxation factor defined in SC-->Relax is used as the CFL multiplier. A general rule would be
the inverse value of usual inertial relaxation factor.
Effect of Value:
- 5 = Default Value
- 1 = More stability, Slower convergence
72
Heat Transfer Module
- 100 = Less stability, Faster convergence
Viscous Dissipation - heating due to viscous work by the fluid, i.e. friction heating.
Heat Transfer Module
Output Options
The desired output can be specified under the Out (Output) tab. There are two types of output
available, Printed and Graphical. Printed output will be written to a text file, whether it be the
modelname.out file or another file. Graphical output will be written and stored in the DTF file and
available for further post-processing in CFD-VIEW.
Output
For steady state simulations, there are two options for when results will be written to the DTF file.
The first is End of Simulation. This option will only write results to the DTF file once the
maximum number of iterations has been reached or when the specified convergence criteria is
achieved. The Specified Interval option allows for results to be written at certain intervals during
the solution process. The file will be uniquely named in the following way:
modelname_steady.000025.DTF. A unique file can be created or the results can be written to
the same DTF file, modelname.DTF.
For transient simulations, the results will be written out at the specified time step frequency.
Printed Output
Under the Print tab, select the printed information to be output to the text based output file
(modelname.out). Activating the Heat Transfer Module enables the output of a heat transfer
summary in addition to the general printed output options. See Control Panel-Printed Output for
details on printed output options including boundary condition integral output, diagnostics, and
monitor point output.
Selecting the Heat Flux Summary option provides a Boundary-by-Boundary Heat Transfer
Summary printout of the integrated heat transfer (W (3D), W/m (2D), or W/rad (axisymmetric))
through each of the thermal boundaries (walls, inlets, outlets, interfaces, etc.). The fields include:
- Name - Lists the name of the boundary.
- Key - The key number associated with each boundary.
- Type - Lists the boundary type: walls, inlets, outlets, interfaces, etc.
- COND. +CONV. - Includes any heat source/sink due to conduction and convection.
- W_SRC. +CVD - W_SRC refers to any heat source/sink that is applied on the BC - Heat
tab for a wall boundary condition. The source is applied to the cells directly adjacent to
the wall. CVD refers to any source/sink of heat due to a surface reaction.
- RAD to SYS* - Any heat source/sink due to radiation.
- Sum - Summation of all the heat sources/sinks over all boundaries.
- Total pressure work - This is the rate of work done on the fluid per unit volume by
pressure forces
- Total volume source - This reports the data pertaining to a volume heat source in the
system, if present. Such a heat source can be introduced in the system during problem
set up in CFD-ACE-GUI under VC > VC Setting Mode:Heat.
- Transient term - This term only appears for transient cases. The transient term is the
amount of heat that is entered the system at the current time step, but has not yet left the
system.
For radiation cases, a radiative heat summary is printed in the output file when the Heat Transfer
summary is activated on the Printed Output tab. This summary reports the radiative heat into for
73
CFD-ACE_V2009.0_Modules_Manual_Part1
all boundaries in the model. If Monte Carlo radiation is used, then the patch type, patch
temperature, and the number of rays absorbed is also reported. The format is:
- Name - Lists the name of the boundary
- Key - The key number associated with each boundary
- Type - Lists the boundary type: walls, inlets, outlets, interfaces, etc.
- EMIT - Amount of heat being emitted from the boundary
- ABSORB - Amount of heat being absorbed by the boundary
- RAD Net - Net radiative heat on the boundary (RAD Net = ABSORB -EMIT)
- RAD to SYS* - Amount of heat contributed to the system
Graphical Output
Under the Graphics tab, you can select which variables to output to the graphics file
(modelname.DTF). These variables will then be available for viewing and analyzing in CFD-
VIEW. Activating the Heat Module enables output of the variables listed in the table:
Heat Transfer Module Graphical Output
Variable Units
Static Temperature K
Total Temperature K
Static Enthalpy J/kg
Specific Heat J/kg-K
Conductivity W/m-K
Wall Heat Flux W/m
2
Heat Residual -
Heat Transfer Module
Post Processing
CFD-VIEW can post-process solutions. When the Heat Transfer Module is invoked, the
temperature field is usually of interest. A list of Heat Module post processing variables is shown in
the table below. You can view the temperature field with surface contours and analyze it using
point and line probes.
Post Processing Variables
74
Heat Transfer Module
Variable Description Units
COND Conductivity W/m-K
CONDX
X-direction
Conductivity
W/m-K
CONDY
Y-direction
Conductivity
W/m-K
CONDZ
Z-direction
Conductivity
W/m-K
CP Specific Heat J/kg-K
H0 Total Enthalpy m
2
/s
2
T Temperature K
T_TOT Total Temperature K
Wall_Heat_Cond_Flux Wall Heat Flux W/m
2
Wall_Heat_Rad_Flux Wall Radiative flux W/m
2
The heat transfer summary written to the output file (modelname.out) is often used to determine
quantitative results and judge the convergence of the simulation. Due to the law of conservation
of energy, the summation of all heat transfer into and out of the computational domain should be
zero (unless heat sources or sinks are present). In the simulation a summation of exactly zero is
almost impossible, but you should see a summation that is several orders of magnitude below the
total heat transfer into the system.
Heat Module
Frequently Asked Questions
What is the Viscous Dissipation option?
Due to shear stresses in a flowing fluid, one layer of a fluid rubs against an adjacent layer of
fluid. This friction between adjacent layers of the fluid produces heat; that is, the mechanical
energy of the fluid is degraded into thermal energy. The resulting volumetric heat source is called
viscous dissipation.
In most flow problems viscous dissipation heating is not important. However, this heating can
produce considerable temperature rises in systems with large viscosity and large velocity
gradients. Examples of situations where viscous heating must be accounted for include: (i) flow of
a lubricant between rapidly moving parts, (ii) flow of highly viscous fluids in high-speed
viscometers, and (iii) flow of air in the boundary layer during rocket reentry problems.
A non-dimensional number called the Brinkman number is a measure of the importance of the
viscous dissipation term. The Brinkman number, Br, is given by the ratio of the viscous heating to
the conductive heating.
where
75
CFD-ACE_V2009.0_Modules_Manual_Part1
76
v = fluid velocity
= fluid viscosity
k = fluid thermal conductivity
T = fluid temperature
T
0
= reference temperature
Typically, the viscous dissipation must be taken into account if the calculated Brinkman number
has a value greater than 0.1.
In the CFD-ACE-GUI, viscous dissipation is on by default under the SC/Adv/Heat Transfer
section when the Heat module is activated. It can be deactivated if the Brinkman number shows
that viscous heating is negligible for the model of interest.
Heat Transfer Module
Examples
The following tutorials use the Heat Transfer Module exclusively:
- Conduction between Concentric Thick-walled Cylinders
The following tutorials use the Heat Transfer Module in conjunction with one or more other
modules:
- Natural Convection between Concentric Thick-walled Cylinders
- Turbulent Mixing of Propane and Air (with and without reactions)
- Oil Flow through a Compliant Orifice
- Multi-step Reaction in a Gas Turbine Combustor
- Surface Reaction in a 2D Reactor
- Generic Semiconductor Reactor
Heat Transfer Module
References
Versteeg HK and Malasekera, W., "An Introduction to Computational Fluid Dynamics." John
Wiley & Sons, Inc. New York, 1995. pp20.
Turbulence Module
Turbulence Module
Introduction
The Turbulence Module enables you to simulate the effects of turbulence. Turbulence may have
strong influence on momentum, heat, and mass transfer. For problems with high values of
Reynolds numbers, you must activate the Turbulence Module and select an appropriate
turbulence model to simulate the effect of turbulence on the mean flow.
There are two main methods for studying turbulent flows: Reynolds Averaged Navier-Stokes
simulations (RANS) and Large Eddy Simulations (LES). CFD-ACE+ offers a wide choice of
RANS and LES turbulence models in the CFD-ACE-SOLVER. In all these models, the effect of
turbulence on transport is accounted for via turbulent or eddy viscosity. The Turbulence Module
includes:
- Turbulence-Applications
- Turbulence-Features
- Turbulence-Theory
- Turbulence-Limitations
- Turbulence-Implementation
- Turbulence-Frequently Asked Questions
- Turbulence-Examples
- Turbulence-References
Turbulence Module
Applications
Turbulent flow is encountered in a large number of practical applications in various industries,
including, but not limited to, turbo machinery, aerodynamic engineering, automotive engineering,
and civil engineering. Any moderate to high Reynolds number flow problem will involve
turbulence.
Turbulence Module
Features
The CFD-ACE-Solver has several built-in turbulence models available. These models are
explained in detail in the Turbulence Theory section.
- Standard k-c Model
- RNG k-c Model
- Kato-Lauder k-c Model
- Low Reynolds Number k-c Model (Chien)
- Two-Layer k-c Model
- k-e Model
- k-e SST Model
77
CFD-ACE_V2009.0_Modules_Manual_Part1
- Spalart-Allmaras Model
- Large Eddy Simulations - SGS Models
o Smagorinsky Model
o Germano's Dynamic Subgrid Scale Model
o Menon's Localized Dynamic Subgrid Scale Model
- Constant Turbulent Viscosity
- User Defined Turbulent Viscosity
- Turbulence in Porous Media
The Turbulence Module can add surface roughness effects to the turbulence model through the
input of a roughness height. Details of this feature are in Turbulence-Boundary Condition.
Turbulence-Theory
Turbulence Module
Theory-Introduction
For more than a century the preferred approach in the treatment of turbulent flows is to predict
macroscopic statistics using the RANS formalism. Introduced by Reynolds in 1895, it involves a
simple decomposition of the instantaneous fields in mean values and fluctuations via an
averaging operation. The issue of turbulence modeling arises from the need to represent
turbulent or Reynolds stresses, which are additional unknowns introduced by averaging the
Navier-Stokes equations. A common approach adopted by CFD-ACE+ is the Eddy Viscosity
approximation in which the Reynolds stress tensor is assumed to be proportional to the rate of
mean strain, by analogy with the laminar stress-strain relationship. The proportionality parameter
is called the turbulent or eddy viscosity, and is expressed phenomenologically or obtained from
transport equations. Unlike its laminar counter-part, the turbulent viscosity is not a property of the
fluid but rather a characteristic of the flow.
Within the framework of RANS modeling, various models differ in the way the turbulent viscosity
is calculated. These models are typically categorized by the number of additional transport
equations to be solved. Almost all the models in CFD-ACE+ involve solutions of two extra
transport equations. One is for the turbulent kinetic energy, k, and the other is for the rate of
dissipation, c, or the specific rate of dissipation, e.
Based upon the way the near-wall viscous sublayer is handled, these models are further
classified into high-Reynolds-number and low-Reynolds-number models. Here the qualifier
Reynolds-number refers to the local turbulent Reynolds number:
(3-1)
It will be shown that Re
t
is proportional to the ratio of the eddy viscosity to molecular viscosity, v.
High Reynolds models are designed for regions where the eddy viscosity is much larger than the
molecular viscosity and, therefore, cannot be extended into the near-wall sublayers where
viscous effects are dominating. The standard wall-function model is used to bridge the gap
between the high-Re-number regions and the walls or to connect conditions at some distance
from the wall with those at the wall. Low-Reynolds-number models are designed to be used in the
turbulent core regions and the near-wall viscous sublayers.
78
Turbulence Module
CFD-ACE+ contains several different turbulence models. You can choose any one of them to
calculate the turbulent viscosity. Mathematical formulations of all models are described in the
Theory section:
- Theory-Reynolds Averaged Navier-Stokes Simulations
o Standard k-e Model
o RNG k-e Model
o Kato-Launder k-e Model
o Low Reynolds Number k-3 Model (Chien)
o Two-Layer k-e Model
o k-w Model
o k-w SST Model
o Spalart-Allmaras Model
- Theory-Large Eddy Simulations
- Theory-Constant Turbulent Viscosity
- Theory-User Defined Turbulent Viscosity
- Theory-Turbulence in Porous Media
Reynolds Averaged Navier-Stokes Simulations
Turbulence Module
Theory-Standard k-c Model
Several versions of the k-c model are in use in the literature. They all involve solutions of
transport equations for turbulent kinetic energy and its rate of dissipation. The one adopted in
CFD-ACE+ is based on Launder and Spalding (1974). In the model, the turbulent viscosity is
expressed as:
(3-2)
The transport equations for k and c are,
(3-3)
(3-4)
with the production term P defined as:
(3-5)
79
CFD-ACE_V2009.0_Modules_Manual_Part1
The five constants used in this model are:
The standard k-c model is a high Reynolds model and is not intended to be used in the near-wall
regions where viscous effects dominate the effects of turbulence. Instead, wall functions are used
in cells adjacent to walls.
Adjacent to a wall the non-dimensional wall parallel velocity is obtained from
(3-6)
(3-7)
where:
Here y
v
+
is the viscous sublayer thickness obtained from the intersection of equation 3-6 and
equation 3-7. The production and dissipation terms appearing in the turbulent kinetic energy
transport equation are computed for near wall cells using (Ciofalo and Collins, 1989):
(3-8)
(3-9)
Similarly for heat transfer if we define a non-dimensional temperature,
80
Turbulence Module
(3-10)
then the profiles of temperature near a wall are expressed as (Ciofalo and Collins, 1989):
(3-11)
(3-12)
where P
+
is a function of the laminar and turbulent Prandtl numbers (o and o
t
) given by Launder
and Spaulding (1974) as:
(3-13)
Here y
T
+
is the thermal sublayer thickness obtained from the intersection of equation 3-11 and
equation 3-12. Once T
+
has been obtained, its value can be used to compute the wall heat flux if
the wall temperature is known, or to compute the wall temperature if the wall heat flux is known.
Turbulence Module
Theory-RNG k-c Model
A variation of the k-c model was developed by Yakhot and Orszag (Yakhot and Orszag, 1986)
using a renormalization group (RNG) approach in which the smallest scales of motion are
systematically removed. This model was subsequently modified by Yakhot et. al.
(1992). The model is formulated such that the equations for k and c (equation 3-13 and equation
3-14) have the same form as the standard k-c models. The model coefficients, however, take
different values as:
The coefficient C
c1
becomes a function of q, the ratio of time scales for turbulence and mean
strain rate.
(3-14)
(3-15)
The constants in equation 3-14 have the values q
0
=4.38 and |=0.015. The rate of mean-strain
tensor, S
ij
, is defined as follows:
81
CFD-ACE_V2009.0_Modules_Manual_Part1
(3-16)
The RNG k-c turbulence model is a high Reynolds number model, so the k and c equations are
not integrated to the wall. Wall functions, described in Standard k-c Model, specify the values of k
and c at boundaries.
Turbulence Module
Theory-Kato-Launder k-c Model
Another extension to the standard k-c model was given by Kato and Launder (1993) in their study
of turbulent flow around bluff bodies. They found it necessary to modify the turbulence production
term to reduce the excessive level of turbulence, given by the standard model, in regions of flow
stagnation. To illustrate the modification, we first recast the standard production term as:
(3-17)
where S
ij
is the strain tensor as defined in equation 3-16 (see RNG k-c Model).
In the Kato-Launder model the production term is modified as:
(3-18)
where O
ij
is the vorticity tensor and is defined as:
(3-19)
The Kato-Launder k-c turbulence model is a high Reynolds number model, so the k and c
equations are not integrated to the wall. Wall functions, as described in the Standard k-c Model
section, are used to specify the values of k and c at boundaries.
Turbulence Module
Theory-Low Reynolds Number k-c Model (Chien)
High Reynolds number k-c models require the use of wall functions. However, the commonly
used wall functions may not be accurate in flows, which include phenomena such as large
separation, suction, blowing, heat transfer, or relaminarization. This difficulty associated with wall
functions can be circumvented by using low-Reynolds number k-c models that permit the
integration of momentum and k-c equations all the way to the wall. Several versions of low-
Reynolds number k-c models have been proposed. The k-c equations are modified to include the
effect of molecular viscosity in the near wall regions. The general form of low-Reynolds number k-
c models is given by the following equations:
82
Turbulence Module
(3-20)
(3-21)
(3-22)
The low Reynolds model of Chien (1982) has been implemented in CFD-ACE+. The model
parameters appearing in the preceding equations are:
(3-23)
Since the wall shear stress is computed from finite differences for this model, the first grid-point
should be placed in the laminar sublayer (y
+
~ 1). Therefore, the Chien model requires the use of
very fine grids near solid boundaries.
Turbulence Module
Theory-Two-Layer k-c Model
The difference between the high and low-Reynolds number models lies in the near-wall
treatment. With wall-function approaches, the high-Reynolds number models are,
computationally, more robust and cost-effective. However, such near-wall treatment only provides
fair predictions of skin friction when the flow runs primarily parallel to the wall and when the
adjacent-to-wall grid cell center lies above the viscous layer, say, y
+
> 11.5. In the presence of
complex geometry and flow conditions, wall-functions lose a considerable amount of accuracy.
On the other hand, low-Reynolds number models may yield more accurate results but require
extensive grid refinement near the wall and are thus more expensive to use.
As a comprise, the concept of two-layer modeling is introduced (Chen & Patel, 1988) in which the
near-wall sublayer is divided into two layers. We use the standard k-c model in the outer layer
where turbulent effect dominates. In the inner layer where viscous effect prevails, we use a one-
equation model where the c-equation is replaced by an algebraic relation. With the two-layer
model, turbulent viscosity is calculated as:
83
CFD-ACE_V2009.0_Modules_Manual_Part1
(3-24)
The damping function f
is defined as:
(3-25)
and the length scales are defined as:
(3-26)
(3-27)
where the local turbulent Reynolds number is defined as:
The model constants are a = 50.5, b = 5.3, C
l
= kC
-3/4
and the interface location is at f
= 1, below
which the rate of dissipation is calculated as:
(3-28)
Turbulence Module
Theory-k-e Model
The k-e turbulence model is a two-equation model that solves for the transport of e, the specific
dissipation rate of the turbulent kinetic energy, instead of c. The k-e model in CFD-ACE+ is based
on Wilcox (1991). The eddy viscosity in this model is:
(3-29)
where:
(3-30)
The transport equations for k and e are:
84
Turbulence Module
(3-31)
(3-32)
The model parameters in the above equations are all assigned constant values:
(3-33)
The boundary conditions for k and e at wall boundaries are:
k = 0 at y = 0,
(3-34)
(3-35)
where y
1
is the normal distance from the cell center to the wall for the cell adjacent to the wall.
The location of the cell center should be well within the laminar sublayer for best results (y
+
~ 1).
This model, therefore, requires very fine grids near solid boundaries.
Turbulence Module
Theory-k-e SST Model
Menter transformed the standard k-c model into the k-e form, and developed a blending function
that is equal to one in the inner region and goes gradually towards zero near the edge of the
boundary layer(Menter, 1994). In the inner region the original k-e model is solved, and in the
outer region a gradual switch to the standard k-c model is performed. The idea behind the SST
model is to introduce an upper limit for the principal turbulent shear-stress in the boundary layers
in order to avoid excessive shear-stress levels typically predicted with Boussinesq eddy-viscosity
models.
The SST model performs like k-e model, but less sensitive to the free-stream values, .
85
CFD-ACE_V2009.0_Modules_Manual_Part1
where is the rotation and curvature sensitization function.
The model constant are evaluated from:
k = 0.41, and can be calculated from:
the last term in e equation is the cross-diffusion term, which makes the model insensitive to the
free-stream e. The blending function, , is given by:
and
stands for the positive portion of the cross-diffusion
is obtained from the maximum value of cross-diffusion term multiplied by a factor of
.
86
Turbulence Module
is defined as
where = 0.31, is a scalar measure of the vorticity tensor which is defined by:
This is the SST limitation for . The purpose of function is to prevent the activation of the
SST limitation in the free shear flows. It is given by
The function is designed to prevent the SST limitation from being activated in the roughness
layer in rough-wall flows, and it is given by [Antti, 1997]
d is the distance to the nearest surface point.
Turbulence Module
Theory-Spalart-Allmaras Model
The Spalart-Allmaras model is a one-equation model that solves a transport equation for the
kinematic eddy viscosity (1992). This model has been specifically designed for aerospace
applications. CFD-ACE+ uses a wall function approach and solves the following transport
equation for the eddy viscosity:
(3-36)
where:
87
CFD-ACE_V2009.0_Modules_Manual_Part1
The transport equation is solved using the following model constants:
Turbulence Module
Theory - V2F Model
In the model, the standard equations are employed:
(1)
(2)
with the wall condition:
(3)
The rate of turbulence kinetic energy production is defined as:
88
Turbulence Module
(4)
The model is supplemented with two additional equations, the first for a velocity scale :
(5)
where the factor is obtained from:
(6)
A pseudo-time derivative is used for solving the equation in order for the transport equations to
have the same structure as the other model equations. The time scale and length scale are
given by:
(7)
In the model which yields the wall conditions
(8)
The eddy viscosity is computed from:
(9)
The model constants appearing above are:
(10)
Turbulence Module
Theory - Modified V2F Model
A modified version of the model was also applied to prediction of the flow over the ramp.
The modified form is that in which a simple modification is used to enhance the numerical
robustness of the overall approach. In codes with explicit and/or uncoupled advance (i.e. for
which the model equations are advanced following the momentum equations) a numerical
instability can occur due to the term in the denominator of the model equation where
. To alleviate this problem, a modification is made by setting and in this way it is
89
CFD-ACE_V2009.0_Modules_Manual_Part1
possible to apply the condition as the wall boundary condition. The other constants
which change are and with the remaining constants having the same values
outlined before. For all the models the derivatives of , , , and with respect to the
streamwise coordinate are set to zero at the outflow boundary. At each iteration the transport
equation for , , , and are solved using successive over-relaxation until the maximum
residuals reduce to machine zero.
Large Eddy Simulations
Turbulence Module
Theory-Large Eddy Simulations Introduction
Large Eddy Simulations (LES) are considered somewhere between the model-free Direct
Numerical Simulations (DNS) and RANS with respect to both physical resolution and
computational costs. LES partly inherits the robustness and universality of DNS, allowing
accurate prediction of the coherent structures in turbulent flows. The cost for LES is lower than for
DNS because the resolution requirements for LES are of the same order as those for RANS. In
most turbulent flows of practical interest the motion on the order of the dissipation scale cannot
be evaluated explicitly due to limitations on the available computational resources required to
resolve the physics of the flow. To overcome this limitation, the governing equations have to be
altered in such a way that the activity at the level of unresolved scales is mimicked by a proper
model, and only the large-scale fluctuations are explicitly taken into account.
In LES, a smoothing (low pass) filter of constant kernel width achieves separation of scales,
decomposing a given field into a resolved component and a residual component (also called sub-
grid fluctuations).
Operationally, the filtering is described by the convolution:
(3-37)
where represents the filtered value of the field variable f, G denotes the filter, which is a
symmetric function with compact support and Af is the filter width (assumed constant in the
standard LES formulation). In variable density flows, it is best to use Favr (density weighted)
filtering. Applying the filtering operation, the Navier-Stokes equations for the evolution of the
large-scale motions are obtained. The filtered equations contain unknown terms such as
(velocity-velocity correlation) arising from the filtering of nonlinear terms and are
known as subgrid scale (SGS) stresses.
Turbulence Module
Theory-Large Eddy Simulations-SGS Models Introduction
The most popular model for engineering applications is arguably the Smagorinsky model (1963),
where the eddy viscosity is proportional to the square of the grid spacing and the local strain rate.
The constant of the model follows from an isotropy-of-the-small-scales assumption. The standard
Smagorinsky model gives interesting results in free-shear flows, but fails in the presence of the
boundaries and is proverbial nowadays for its excessive dissipation. Attempts to determine the
model constant in a flow dependent fashion, have produced several generations of the dynamic
model since the paper of Germano, (1992). Using a double filtering technique, the constant
arising in the Smagorinsky model is computed as a function of space and time.
Turbulence Module
Theory-Large Eddy Simulations-SGS Models-Smagorinsky Model
90
Turbulence Module
Based on the original SGS model proposed by Smagorinsky (1963), the SGS eddy viscosity is
computed based on the grid spacing and local strain rate:
(3-38)
where A is the filter (grid) width. The constant (C
s
= 0.05-0.2) of the model follows from the
isotropy-of-the-small-scales assumption.
Turbulence Module
Theory-Large Eddy Simulations-SGS Models-Germano's Dynamic Subgrid-Scale
Model
The Smagorinsky model constant is dynamically determined local flow conditions (Lilly et al.
1992). The grid-filtered Navier-Stokes equations are filtered again using a test filter larger than
the grid size and eddy viscosity is computed as:
(3-39)
where A is the filter width and L
ij
and M
ij
are related to sub-grid and sub-test filter scale stresses
(Galperin & Orzag 1993). In addition to the strain invariant, the dynamic model requires the
computation of filtered velocities, Reynolds stresses, and strain components and consumes more
computational resources.
Turbulence Module
Theory-Large Eddy Simulations-SGS Models-Menon's Localized Dynamic Subgrid-
Scale Model (LDKM)
The LDKM model uses scale-similarity and the subgrid-scale kinetic energy:
(3-40)
to model the unresolved scales. Using k
sgs
the SGS stress tensor is modelled as:
(3-41)
with the resolved-scale strain tensor defined as:
(3-42)
In the modelling of the SGS stresses, implicitly the eddy viscosity is parameterized as:
91
CFD-ACE_V2009.0_Modules_Manual_Part1
.
(3-43)
The subgrid-scale kinetic energy is obtained by solving the transport equation:
.
(3-44)
which is closed by providing a model for the SGS dissipation rate term, c
sgs
based on simple
scaling arguments:
(3-45)
In these models, C
t
and C
c
are adjustable coefficients determined dynamically using the
information from a resolved test-scale field. The test-scale field is constructed from the large
scale field by applying a test filter which is characterized by , the test filter width. In this
project, with arbitrary grids, we are using a test filter consisting of a weighted average of the cells
sharing a node with the current cell. This average is biased towards the current cell, with a weight
equal to the number of vertices of the cell. The cells that share a face with a current cell have a
weight of two.
The application of the test filter on any variable is denoted by the top hat. By definition, the
Leonard stress tensor at test-scale level is:
.
(3-46)
The Leonard stress tensor and the SGS tensor are known to have high degrees of correlation,
which justifies the use of similarity in the derivation of the dynamic model coefficients. The
resolved kinetic energy at the test filter level is defined from the trace of the Leonard stress
tensor:
.
(3-47)
This test scale kinetic energy is dissipated at small scales by:
.
(3-48)
Based on a similarity assumption and using appropriately defined parameters, the Leonard stress
tensor has a representation analogous to the SGS stress tensor:
92
Turbulence Module
.
(3-49)
The least square method is applied to obtain the model constant:
.
(3-50)
where:
.
(3-51)
Finally, a corresponding approach is used to determine the dissipation rate constant. By invoking
similarity between the dissipation rates at the subgrid level and at the test scale level C
c
is
determined to be:
.
(3-52)
The coefficients of the LDKM model are Galilean invariable and realizable. This model is also
quite simple and efficient, does not rely on ad hoc procedures, and is applicable to various flow
fields without adjustment of the model.
Transition Models
Turbulence Theory
Transition Models Introduction
This model is based on two transport equations: an intermittency equation used to trigger the
transition process, and an equation for transition momentum thickness Reynolds number used as
the local onset parameter. The strength of this model is to mimic the quality of correlations based
model but put in the framework of local (single point) approach so that it is realizable within a
modern, multi-domain CFD framework.
A disputable drawback of this model is the added computational requirements, since it solves two
additional transport equations. The additional CPU requirement, however, can be reduced by
solving only the intermittency equation using a user specified value of the transition onset
Reynolds number ( is treated as a constant).
Turbulence Theory
Transport Equation for Intermittency
The intermittency equation is formulated as follows:
(1)
93
CFD-ACE_V2009.0_Modules_Manual_Part1
The source terms are defined as
(2)
(3)
where is the strain rate magnitude. , which serves to trigger the intermittency production,
is formulated as a function of the vorticity Reynolds number,
(4)
(5)
(6)
(7)
(8)
(9)
where the critical Reynolds number where the intermittency first starts to increase in the boundary
layer, in equation 5, is related to the transition momentum thickness Reynolds number
according to
(10)
with function in such a way that occurs upstream of . The function in equation 2 is
an empirical correlation that controls the length of the transition region.
The destruction terms are defined as
94
Turbulence Module
(11)
(12)
where is the vorticity magnitude. These terms ensure that the intermittency remains zero in
the laminar boundary layer (it is one in the freestream) and also enables the model to predict re-
laminarisation. The function is designed to disable the destruction terms outside of a laminar
boundary layer or viscous sublayer, and is defined as
(13)
The model constants for the intermittency equation are
(14)
(15)
(16)
The boundary condition for at a wall is zero normal flux while at inlet is equal to 1. For accurate
transition the grid must satisfy . If is too large (5), the transition onset location moves
upstream with increasing . The recommended advection scheme is second order upwind or
central scheme, and the wall normal grid expansion ratio is about 1.1. The correlation functions
and at present are proprietary to CFX. The following correlations have been
proposed to replace the proprietary versions,
(17)
(18)
Turbulence Theory
Transport Equation for Transition Momentum Thickness Reynolds Number
The The transport equation for the transition momentum thickness Reynolds number is
defined as follows:
95
CFD-ACE_V2009.0_Modules_Manual_Part1
(1)
The source term is designed to force the scalar to match the local value of
calculated from an empirical correlation outside the boundary layer
(2)
(3)
with being a time scale for dimensional reason. The blending function is used to turn off the
source term in the boundary layer. It is thus equal to zero in the freestream and one in the
boundary layer
(4)
with
(5)
The model constants for the onset Reynolds number equation are
(6)
The boundary condition for at a wall is zero flux, while at an inlet should be calculated from
the empirical correlation based on the inlet turbulence intensity.
Turbulence Theory
Correction for Separation Induced Transition
With the formulation up to this point, the reattachment downstream of laminar separation occurs
much later than should be. To correct this deficiency, the local intermittency is allowed to exceed
1 whenever laminar separation occurs. This results in a large production of which expedites
reattachment. The correction for the intermittency function is as follows
96
Turbulence Module
(1)
(2)
(3)
(4)
Turbulence Theory
Coupling with Turbulence Model
Although in principle the intermittency function obtained from the model can be applied
to any RANS models based on the Boussinesq approximation, the transition model has been
calibrated for use with the SST model of Menter. The coupling is as follows
(1)
(2)
where
(3)
(4)
with and the production and destruction terms from the original SST turbulence model and
obtained from above. The blending function , responsible for switching between the
and models is modified as follows
97
CFD-ACE_V2009.0_Modules_Manual_Part1
(5)
(6)
(7)
The modified blending function is used when the transition model is activated.
Transition Models-Empirical Correlations
Transition Models
Empirical Correlations Introduction
The quantity in equation 2 of the Transport Equation for Transition Momentum Thickness
Reynolds Number chapter has been determined from a correlation , where
is the local turbulence intensity and is the acceleration as a measure of the pressure
gradient. Two alternatives of such correlation are available: Abu-Ghannam and Shaw correlation
and Menter correlation.
Turbulence Theory
Abu-Ghannam and Shaw Correlation
The empirical correlation of Abu-Ghannam and Shaw is defined as follows::
(1)
(2)
(3)
where
(4)
98
Turbulence Module
Turbulence Theory
Menter Correlation
The empirical correlation of Menter is defined as follows:
(1)
(2)
(3)
where-
(4)
(5)
(6)
(7)
(8)
99
CFD-ACE_V2009.0_Modules_Manual_Part1
(9)
(10)
For numerical robustness the acceleration parameter and the empirical correlation should be
limited as follows:
(11)
(12)
(13)
Turbulence Module
Constant Turbulent Viscosity
You can specify a constant value for the turbulent viscosity. This method is made available in
CFD-ACE+ only for simplicity. It is not recommended for most practical applications.
Turbulence Module
User Defined Turbulent Viscosity
CFD-ACE+ enables you to define your own method of calculating turbulent viscosity. User-
calculated values of turbulent viscosity are integrated into the solver through the user-subroutine
UVISC. The user defined turbulent viscosity option is only implemented for the k-c mode and it
only sets the turbulent viscosity. When using this option, you do not have to choose the UVISC
option under the VC tab.
Turbulence Module
Turbulence in Porous Media
Turbulence modeling in porous media is relevant to the calculations of heat and mass transfer,
and to the calculation of flow in continuum regions bounding the porous media. Appropriate
modifications to the turbulence transport equations for the porous region are unlikely to be
available. For k-c turbulence models, CFD-ACE+ provides the following simple algebraic
functions to estimate the turbulent kinetic energy and turbulent dissipation rate:
(3-53)
and
100
Turbulence Module
(3-54)
Here is local superficial velocity magnitude; o is empirical constant of 0.1; I and L are user-
supplied average turbulence intensity and length scale in porous regions, respectively. The
typical value for I might be 0.01~0.04. L is usually set to be the hydraulic diameter of the porous
passage.
Turbulence Module
Wall Functions
There are three options for wall functions in turbulence module in V2007:
- standard wall function (default)
- two-layer model
- non-equilibrium model
Non-Equilibrium Model (Pressure gradient sensitize velocity log-law)
This is a two-layer wall function approach, where each wall cell is divided into two layers (see
Figure 1)
- viscosity dominated sublayer where the shear stress, t, is only due to laminar viscosity
- fully-turbulent core region where Reynolds stress solely contribute to total shear
These two layers are assumed to be sharply demarcated at y
v
, a dimensional thickness of the
viscous sublayer. It is also assumed that thin-layer assumptions are largely applicable (e.g.
, etc., where x, y, u, and v are local coordinates and mean velocity components in the
tangential and normal directions.) The key elements in the non-equilibrium wall functions are:
- the Launder and Spaldings log-law for mean velocity is sensitized to pressure gradient
effects
- the two-layer-based concept is adopted to compute the budget of turbulence kinetic
energy in the wall neighboring cells
With these assumptions, in the viscous sublayer is given by
(1-1)
In the turbulent core region, employing Boussinesqs eddy viscosity hypothesis gives:
(1-2)
The shear stress profile in the inner layer can be obtained by integrating the momentum equation
in the tangential direction with respect to y:
(1-3)
101
CFD-ACE_V2009.0_Modules_Manual_Part1
It is a fair approximation that, in the viscous sublayer, the contribution from inertia is negligible.
Then we can write for the viscous sublayer:
(1-4)
Figure 1. The two-layer concept
In the fully-turbulent core, the acceleration effect can not be neglected, and experimental
evidence indicates that the shear stress is nearly linear in the turbulent core region. Ensuring the
shear stress is continuous at y = y
v
yields a linear profile:
(1-5)
In viscous sublayer:
(1-6)
In the turbulent core region:
(1-7)
where
t
is given by
(1-8)
The log-law for mean velocity sensitized to pressure gradients is
(1-9)
where
(1-10)
and y
v
is the physical viscous sublayer thickness, which is computed from
102
Turbulence Module
(1-11)
Two Layer Model
The two-layer approach is used to specify both and the turbulent viscosity in the near wall cells.
In this approach, the whole domain subdivided into a viscosity-affected region and a fully-
turbulent region. These two regions are determined by the local turbulence Reynolds number,
Re
y
, which is defined as
(1-12)
where y is the normal distance from the wall from the cell centers. In the fully turbulent region
(Re
y
> Re
*
y
, Re
*
y
= 200), the k-c based turbulence model are solved. In the viscosity-affected
near-wall region (Re
y
Re
*
y
), the one-equation model of Wolfstein [000] is employed. In this
model, the turbulent viscosity,
t
, is computed from
(1-13)
where l
i
=
the chemical potential of species i (or the particle molar
Gibbs energy)
= the standard state chemical potential
p
0
= is a reference pressure of 1 atmosphere.
Since the chemical potential is a function of temperature and pressure, the Gibbs energy is
minimized at constant T and P for the right combination of n
i
. Elements must be conserved by the
change in composition, which adds additional constraints to the system:
(4-28)
where:
a
ij
= the number of atoms of element j in species i
M = the total number of elements in the system
b
j
= total number of moles of element j per unit mass
The composition that minimizes the Gibbs energy while satisfying the element balances is
obtained by introducing the function:
(4-29)
The quantities
j
are termed Lagrangian multipliers. Since equation 4-28 must be satisfied to
conserve elements, the second term on the right-hand side vanishes and the composition that
minimizes + also minimizes G. Differentiating equation 4-29 with respect to n
i
gives:
(4-30)
Differentiating equation 4-29 with respect to
i
gives:
(4-31)
Setting equations 4-30 and 4-31 equal to zero gives N + M equations to be solved to give the
composition at chemical equilibrium. With some algebraic rearrangement, this yields the
following:
134
Chemistry Module
(4-32)
(4-33)
Equation 4-32 is simplified as shown below:
(4-34)
Substituting equation 4-34 into equation 4-33 yield the following:
(4-35)
Thus we have M nonlinear algebraic equations for the unknown values of Z
j
. The values of b
j
are
calculated from the mixture fractions using equation 4-21, giving:
(4-36)
An iterative Newton method is used to solve the system of equations for fixed values of pressure
and temperature. The values of c
j
are calculated from equation 4-34. An updated temperature is
calculated from static enthalpy and the new values of c
j
. New values of R
j
, which depend on
temperature, are calculated on each iteration. The iteration process continues until convergence
is achieved.
Chemistry Module
Theory-Gas Phase Reaction Models-Finite-Rate Model (for Mixture Solution)
135
CFD-ACE_V2009.0_Modules_Manual_Part1
In the finite-rate chemistry model, as the name implies, a single reaction proceeds at a finite rate.
The reaction stoichiometry is specified in the same manner as in the instantaneous chemistry
model (equation 4-23). The model is restricted to two reactant species. In addition to the
stoichiometry, a rate expression must be specified. The primary difference between the finite-rate
and instantaneous models is that the mass fraction of fuel is calculated by solution of a transport
equation with a source term due to chemical reaction for the finite-rate model. The mass fractions
of the other species are calculated from the mixture fractions and the mass fraction of fuel.
The molar production rate of species i due to the single-step reaction is:
(4-37)
An Arrhenius form (equation 4-12) is used for the reaction rate coefficient. The reaction is
irreversible (i.e., the reverse rate coefficient is zero). As this is a global model, the concentration
exponents do not have to be the same as the stoichiometric coefficients.
The transport equation for the mass fraction of fuel, Y
i
, is
(4-38)
Transport equations are solved for K - 1 mixture fractions and the mass fraction of fuel. The mass
fractions of the other species are calculated by first calculating the composition of the unreacted
mixture and then adding the change in composition due to the reaction.
(4-39)
where AY
1
=( Y
1
)
u
- Y
1
and r
i
is given by equation 4-24. The only difference between equation 4-
39 for the finite-rate chemistry model and equation 4-26 for the instantaneous chemistry model is
that the mass fraction of fuel is calculated from a transport equation in the finite-rate model.
Transport equations for mass fractions of species other than fuel are not solved, but can be
derived from the transport equations for the fuel mass fraction and the mixture fractions.
Chemistry Module
Theory-Gas Phase Reaction Models-Finite-Rate Model (for Species Solution)
This finite-rate model allows for specification of single or multiple reaction steps (see equation 4-
8) to model the process. This multi-step mechanism can be generally represented as:
(4-40)
136
Chemistry Module
The multi-step reaction model does not use the concept of mixture fractions that are used in the
other chemistry models. Transport equations are solved for the mass fraction of N
sp
species. The
transport equation for species i is:
(4-41)
The diffusive flux of species i, J
ij
, includes ordinary diffusion driven by concentration gradients
and, optionally, thermal diffusion driven by temperature gradients. The mass diffusivities of
individual species do not have to be equal with this chemistry model. The production rate of
species i,e
i
, is given by equation 4-10.
The source term is linearized to improve convergence.
(4-42)
where the indices n and n+1 denote the iteration at which the corresponding quantity is
evaluated. There are two methods available for the solution of equation 4-41. The first uses the
full Jacobian array in equation 4-42 and couples the solution of all mass fractions in a point-
iterative equation solver. The second method only uses the diagonal elements of the Jacobian
array and solves each mass fraction equation sequentially with a whole field equation solver.
This chemistry model cannot be used with liquid spray because the mass source terms due to
evaporation are not included in the transport equations.
Chemistry Module
Theory-Surface Reaction Models
The surface reaction models allow the calculation of deposition, etching, or catalytic reaction at
surfaces. The surface reaction provides a boundary condition for the mass fractions of species in
the fluid, rather than a source term in the transport equations. The general form of the surface
reaction considered in CFD-ACE+ is:
(4-
43)
here:
a
ij
= gas species stoichiometric coefficient
137
CFD-ACE_V2009.0_Modules_Manual_Part1
b
ij
=
adsorbed species stoichiometric
coefficient
c
ij
= bulk species stoichiometric coefficient
N
g
= total number of gas-phase species
N
s
= total number of adsorbed species
N
b
=
total number of bulk (deposited)
species
For this reaction, the surface reaction rate may be expressed as:
(4-
44)
where:
k
fj
= forward rates
k
rj
= reverse rates
As seen from the above expression, the surface reaction rate is assumed to be independent of
the concentration of the bulk species.
The gas-phase concentrations at the surface are expressed as:
(4-45)
and the surface concentrations are expressed as:
(4-46)
where:
= gas -phase mass density in kg/m
3
= surface site density in kmol/m
2
138
Chemistry Module
=
gas-phase mass fractions adjacent to
the wall
= surface site fractions
The mass flux of reacting species to the surface (or away from the surface for species produced
by the reaction) equals the rate at which the species is consumed (or produced) by the reaction
on the surface.
A species flux balance at the reacting surface yields
(4-47)
(4-48)
where, the left-hand side of equation 4-47 is the diffusive flux of species i normal to the surface
and the right-hand side of equation 4-47 is the production rate of species i per unit area of
surface, on a mass basis. Equation 4-47 and equation 4-48 are solved by coupled Newton-
Raphson iterations.
The reaction (mass) flux can be computed by using two different approaches, namely the sticking
coefficient method and the general rate method. The sticking coefficient method evaluates the
production rate based on sticking probability and precursor thermal flux, while the finite-rate
chemistry uses the kinetic expression (see equation 4-44) to evaluate the reaction rate.
For sticking coefficient expression, surface reaction rate equation 4-44 becomes:
(4-49)
where sticking probability(The probability that a molecule will adsorb upon collision with the
reacting surface. It is defined as the rate of adsorption divided by the collision frequency with the
surface.) is expressed in Arrhenius from and the thermal flux of precursor species A is:
(4-50)
To fit into the format of equation 4-44, the above rate can be expressed as:
139
CFD-ACE_V2009.0_Modules_Manual_Part1
(4-51)
where:
(4-52)
For some surface reactions, the Arrhenius rate expression for the rate constant may need to be
modified for surface coverage by some species. In such cases, the rate constant is modified in
the following manner to account for surface coverage:
where K
i
and K
f
are the first and last surface species, c
ki
,
ki
, and
ki
are the three coverage
parameters, and X
k
(n) is the surface site fraction of the k
th
surface species on site n.
Chemistry-Turbulence-Combustion Interaction
Chemistry Module
Theory-Turbulence-Combustion Interaction-Introduction
The different turbulence models in CFD-ACE+ to model the Reynolds stresses and turbulent heat
and mass fluxes with an eddy viscosity are described in the Turbulence Module. The effect of
turbulence on chemical reaction and on composition dependent variables, such as density or
temperature, must also be considered for turbulent reacting flows. It is not enough to average the
transport equations for mass fractions in turbulent reacting flows in a manner analogous to the
treatment of heat and mass transport in a non-reacting flow. Density and temperature are
nonlinear functions of the mass fractions of each species. The average values of density and
temperature cannot be calculated from the average value of the mass fractions. The joint
probability density function (PDF) of composition is used to account for turbulence effects on
reacting flow.
The joint composition PDF is a complete statistical description of the composition of the fluid at a
single point in space and time. If the PDF is known, then the average value of any function of
composition can be evaluated by multiplying that function by the PDF and integrating over the
range of possible compositions.
(4-53)
140
Chemistry Module
where:
= the joint PDF of the N mass fractions at the
position x and time t and
= an arbitrary function of the mass fractions
Favre-averaged quantities can be calculated by defining a Favre-averaged PDF:
(4-
54)
The Favre-averaged form of the PDF is used in CFD-ACE+. The tilde will be omitted in the
following discussion.
CFD-ACE+ uses an assumed PDF model for turbulent reacting flows. A parametric form of the
PDF is assumed and the parameters in the model are related to variables governed by transport
equations. The parametric form of the PDF used in CFD-ACE+ assumes the composition can be
specified by a single mixture fraction and a single reaction progress variable. This assumption
limits the reaction models available when the prescribed PDF models is used. A single-step
instantaneous or finite-rate reaction can be used. The mass diffusivities of all species must be
equal and no more than two mixtures can be defined.
The Turbulence Combustion Interaction section includes:
- Determining PDF
- Determining Averaged Variables
- Operator Splitting
- In Situ Adaptive Tabulation (ISAT)
- Subgrid Linear Eddy Model
- Application to Large Eddy Simulation
Turbulence-Combustion Interaction-Determining PDF
Chemistry Module
Theory-Turbulence-Combustion Interaction-Determining PDF
In CFD-ACE+, the joint composition PDF is a function of a mixture fraction and a reaction
progress variable. The reaction progress is defined as:
(4-55)
where Y
f
is the mass fraction of the fuel in the one step reaction and the minimum and maximum
values are functions of the mixture fraction. The mixture fraction and reaction progress are
assumed to be independent, so the two-dimensional PDF is a product of the two one-dimensional
PDFs.
141
CFD-ACE_V2009.0_Modules_Manual_Part1
(4-56)
The one-dimensional PDFs have two parameters that are related to the average and variance of
the mixture fraction or reaction progress. Transport equations are solved for the average and
variance of the corresponding variable. (Note: A transport equation is solved for the average fuel
fraction instead of the average reaction progress because the reaction progress is not well
defined when no fuel or no oxidizer is present. The average reaction progress is calculated from
the average fuel fraction and mixture fraction.)
The transport equations for the average mixture fraction and average fuel fraction are derived by
averaging equation 4-19 and equation 4-38. The source term due to chemistry in equation 4-38 is
averaged using the joint PDF. The transport equations for the variances of the mixture fraction
and reaction progress include production terms caused by gradients in the average values,
dissipation terms, and (for the reaction progress) a term due to chemical reaction.
(4-57)
(4-58)
In preceding equation, C
D
has the value of 2.
See Also
- Reaction Progress PDF
- Mixture Fraction PDF
Chemistry Module
Theory-Turbulence-Combustion Interaction-Reaction Progress PDF
Two choices are available for the reaction progress PDF. One is the top-hat function described
below for the mixture fraction PDF. The other is a tri-delta function with three possible values.
142
Chemistry Module
(4-59)
Chemistry Module
Theory-Turbulence-Combustion Interaction-Mixture Fraction PDF
Two choices are available for the mixture fraction PDF: a top-hat and beta PDF. The top-hat PDF
has uniform probability between a minimum and maximum mixture fraction, with discrete
probabilities for mixture fraction values of 0 and 1.
(4-60)
The parameters for the top-hat PDF are given below, as functions of the average and variance of
the mixture fraction.
143
CFD-ACE_V2009.0_Modules_Manual_Part1
144
Chemistry Module
The beta PDF is a continuous distribution defined between the values of 0 and 1.
(4-61)
The parameters for the beta PDF are:
145
CFD-ACE_V2009.0_Modules_Manual_Part1
(4-62)
Chemistry Module
Turbulence-Combustion Interaction-Determining Averaged Variables
Variables such as species mass fractions, temperature, and density are functions only of the
mixture fraction and reaction progress for the reaction models allowed with the prescribed PDF
model. The average values of these variables are obtained by integrating the product of the
instantaneous values of the variable of interest and the joint PDF of the mixture fraction and
reaction progress over the range of mixture fraction and reaction progress.
(4-63)
(4-64)
Since the mixture fraction and reaction progress are independent variables and the PDF for the
reaction progress only has discrete values the two-dimensional integrals can be evaluated as a
sum of one-dimensional integrals. For example:
(4-65)
where c
1
, c
2
, and c
3
are the probabilities of the reaction progress equaling 0, , and 1. The
integrals are evaluated numerically for different values of the average mixture fraction before the
transport equations are solved. During the solution of the transport equations governing the
problem, the average values of variables are determined by linear interpolation from the stored
data.
Chemistry Module
Turbulence-Combustion Interaction-Operator Splitting
This capability allows chemical kinetics to be treated separately from convection and diffusion.
The de-coupling of the chemistry from the convection and diffusion provides better convergence
of the governing transport equations compared to traditional (sequential) finite volume flow
solvers. This approach requires time steps that are smaller than the cell residence time, condition
146
Chemistry Module
which is easily satisfied when performing Large Eddy Simulations. The option of fast table look-up
of integrated species increments (In Situ Adaptive Tabulation - ISAT) should be used to replace
the expensive direct integrations required in the ODE solver. The tabulation algorithm already
assumes Operator Splitting.
Chemistry Module
Turbulence-Combustion Interaction-In Situ Adaptive Tabulation (ISAT)
For chemistry problems involving more than ten degrees of freedom, direct integration is an
impractical solution to detailed kinetics simulations. One of the better alternatives relies on
dynamic generation of look-up tables - In Situ Adaptive Tabulation (Pope, 1997). The tables are
constructed during the actual reactive flow calculation and each entry represents a point from the
composition space which is accessed in the calculation, forming an unstructured, adaptive
discretization of the chemical manifold. The errors arising from the retrieval process are controlled
with satisfactory success using the concept of regions of accuracy. The retrieval process
comprises direct integration (in the early stages of the flow calculation) and search and
extrapolation on the elements of the data structure constituted as a binary tree.
ISAT can be applied only if the operator-splitting approach is employed on the composition
evolution equation, such that the effects of mixing, reaction and transport in physical space are
treated in separate steps. The solution to the reaction equation from the initial condition:
is an unique trajectory in the composition space. Given a fixed time step At, the solution:
obtained by integrating the reaction equation is a mapping of the initial condition into the reacted
value. Consequently, in the dynamically generated table, the reaction mapping values:
at particular tabulation points have to be stored. The location of the tabulation points in the
composition space is dictated by the conditions in the flow field. In addition, information about the
local properties of the chemical manifold is recorded, thus the change in the mapping values can
be calculated from the displacements in the initial condition. The local properties of the manifold
are reflected by the mapping gradient matrix:
defined as:
and by the higher order derivatives.
In the neighborhood of each tabulation point, different levels of approximation can be used. From
storage and accuracy point of views, the zeroth order approximation is the cheapest and the least
accurate. The optimal choice is the linear mapping approximation .The mapping gradient matrix is
also related to the magnitudes of the local error in using the linear approximation in the tabulation
point neighborhood. To the leading order, the local error can be estimated as c = |BGo||
where o| is the displacement from the originating point and B is a scaling matrix. I
147
CFD-ACE_V2009.0_Modules_Manual_Part1
In order to have a valid linear approximation, the error c should be less than the specified
tolerance c
tol
which, in combination with the intrinsic properties of the mapping gradient matrix G,
defines a region of accuracy for each tabulation point |
0
.
The region of accuracy is described by a hyper-ellipsoid having the length of the principal axes
proportional with the tolerance error and inversely proportional with the singular values of the
mapping gradient matrix (obtained from a singular value decomposition). The singular values
tend to unity if the time step tends to zero. If the time step is very large, the compositions will be
close to equilibrium and hence the singular values will tend to zero. To prevent unreasonably
large principal axes, the smaller singular values are brought to 0.5. For each query point
q
around a tabulation record, an estimate of the hyper-ellipsoid of accuracy is obtained from the
mapping gradient matrix constructed with the modified singular values. If the query point is
outside the estimated ellipsoid of accuracy, but the error is still less than the prescribed tolerance,
then the principal axes of the hyper-ellipsoid are modified such that the query point is included or
is on the boundary of the ellipsoid. Although this procedure might introduce points that do not
satisfy the error constraints, it does provide an adequate error control.
The table is built dynamically. For a given time step and a given tolerance, the chemistry
module sends a query composition to the tabulation module, and the related mapping value is
returned. The returned value is either extrapolated from a table record or is obtained by direct
integration.
The data in the table is organized in a binary tree structure. The tree leaves each contain a record
consisting of: a tabulation point, its reaction mapping vector and mapping gradient matrix (all
fixed), the corresponding unitary matrix from the singular value decomposition of the mapping
gradient matrix and the lengths of the principal axes of the current estimate of the hyper-ellipsoid
of accuracy (last two entry modifiable to accommodate growth changes). The nodes of the binary
tree contain the parameters of a cutting hyper-plane passing through the middle-point between
the children (tabulation points) of the parent node and is perpendicular to the line described by
the children. This information is used in the search process as detailed below.
For a given query composition
q
, the binary tree nodes are used to select the leaf that is likely to
be the closest to
q
, by determining the position of query point with respect to each cutting plane.
If
q
is within the estimated hyper-ellipsoid of accuracy, then using the linear approximation
the mapping value is returned. If the query is outside the estimated hyper-ellipsoid of accuracy,
the mapping is determined by direct integration and local error is computed. If the error satisfies
the tolerance constraint then the estimated hyper-ellipsoid of accuracy is grown to include the
query point (see figure 4-1). Otherwise, the new query point is entered in the table as follows. The
tree leaf with the tabulation point that was referenced in the query is replaced with a node with
children |
0
and
q
. The entries in the tree node are the parameters of the cutting plane between
the two new children.
148
Chemistry Module
Illustration of the EOA Growth Process
Chemistry Module
Turbulence-Combustion Interaction-Subgrid Linear Eddy Model
Accurate modeling of turbulent reacting flows demands the resolution of turbulence-chemistry
interaction at all ranges of length and time scales. The linear eddy mixing subgrid model (LEM)
explicitly distinguishes among the different physical processes of turbulent stirring, molecular
diffusion, and chemical reaction at all scales of the flow through the introduction of a reduced
one-dimensional description of the scalar field (Kerstein 1988).
Through this approach, it is possible to resolve all length scales of the scalar field, even for flows
with relatively high Reynolds and Schmidt numbers with affordable computational cost. Along the
one-dimensional array, detailed statistical representation of the scalar field, including both single
and multi-point statistics, can be obtained. The key to the model performance lies in the manner
in which the real physical mechanisms of turbulent mixing are represented. The molecular
diffusion is treated explicitly by the solution of the diffusion equation along the linear domain,
(4-66)
where | is the particular scalar under consideration and D is its diffusion coefficient. Thus,
molecular diffusion is treated exactly, subject to the assumption that the statistics of a three-
dimensional mixing process can be represented within the reduced dimensionality of the linear
eddy model. In regions with chemical reactions, the chemical source term can also be treated
explicitly by solution of,
(4-67)
where:
149
CFD-ACE_V2009.0_Modules_Manual_Part1
= the reaction rate.
Since the flow field is resolved in the one-dimensional domain, no modeling is required of the
above processes described by equation 4-66 and equation 4-67 above.
The influence of turbulent stirring is modeled stoichastically and is carried out by random
rearrangements of the scalar field along the domain. Each rearrangement event involves spatial
redistribution of the scalar field within a specified segment of the linear domain. The size of the
selected segment represents an eddy size, and the distribution of eddy sizes is obtained by
applying the Kolmogorov scaling law. Physically, rearrangement of a segment of size l represents
the action of an eddy size l on the scalar distribution. Thus, it is specified by two parameters: ,
which is a frequency parameter determining the rate of occurrence of the rearrangement events
(stirring), and f(l), which is a pdf describing the size distribution (eddy size) of the segments of the
flow which are rearranged. The values of these parameters are determined by recognizing that
the rearrangement event induces a random walk of a marker particle on the linear domain.
Equating the diffusivity of the random process with scaling for the turbulent diffusivity provides the
necessary relationships to determine and f(l). For a high Reynolds number turbulent flow
described by a Kolmogorov cascade, the result is (McMurtry et al. 1992):
(4-68)
(4-69)
where ReL is the Reynolds number based on the integral length scale, v is the kinematic
viscosity, q is the Kolmogorov scale, and L is an integral scale.
The numerical algorithm for the scalar rearrangement or turbulent stirring process is carried out
by the use of the triplet map. It involves the following steps: selecting a segment of the linear
domain for rearrangement; making three compressed copies of the scalar field in that segment;
replacing the original field by the three copies; and inverting the center copy.
An illustration of the triplet map is shown below, where the last figure shows the rearranged
scalar field after acted on by molecular diffusion. The triplet map has several important features
pertinent to the turbulent stirring process. First, the triplet map results in a tripling of the scalar
gradients within a selected segment, analogous to the effects of compressive strain. Furthermore,
a multiplicative increase in level crossings of a single scalar value results. This is analogous to
the increase in surface area of a specified scalar value, a characteristic feature of turbulent
mixing processes. In this manner, the most important features of turbulent mixing are accounted
for with this mapping: the increase in surface area and the associated increase in the scalar
gradient.
150
Chemistry Module
Triplet Map Illustration
With these parameters and mapping method specified, a stand-alone LEM model simulation is
carried out as follows. The scalar field is first initialized along the linear domain in a manner
consistent with the configuration under study. Along this domain, the effects of molecular diffusion
and chemical reaction are implemented as a continuous process as described by equation 4-66
and equation 4-67. Then at randomly selected times governed by the rate parameter l, diffusion
and reaction processes are interrupted by rearrangement events. The size of the domain to be
rearranged is randomly selected from the pdf f(l) . This process continues until a specified time
has elapsed.
Chemistry Module
Turbulence-Combustion Interaction-Application to Large Eddy Simulation
The main element of the linear eddy sub-grid formulation is the implementation of a separate
linear eddy calculation in each grid cell. This LEM model process is parameterized by the local
Reynolds number based on grid size. Within each computational grid cell, the linear eddy
simulation represents the turbulent stirring (described by equation 4-68 and equation 4-69),
molecular diffusion (equation 4-66), and chemical reaction (equation 4-67) that occur at the small
scales of the flow. Thus, differing to other sub-grid models which primarily use cell averaged
random values to model the turbulence-chemistry interaction, the LEM sub-grid model directly
resolves the turbulence-chemistry interaction down to the molecular diffusion scale of the flow
(well below the grid size in most engineering applications) along the 1-D array of N. While fully
resolved direct numerical simulations would require an array of dimension N3, the economy of
using the linear eddy as a sub-grid model is apparent. Furthermore, the LEM model provides a
detailed description of the small scale structure that is lacking in other parameterizations of
mixing and reaction at unresolved scales.
151
CFD-ACE_V2009.0_Modules_Manual_Part1
Schematic illustration of LEM splicing events, where the 1-D elements represents the
ongoing linear eddy calculation and the arrows indicate the components of convective flux
across the grid cell surfaces (McMurtry et al. 1993).
However, the implementation of LEM sub-grid model in LES requires another process to couple
the sub-grid mixing process to the large-scale transport process responsible for convection
across grid cell surface. This is achieved by splicing events, in which portions of the linear eddy
domains are transferred to neighboring grid cells, as shown. The amount of material transferred
across each cell boundary is determined based on the convective flux across the same cell
surface, as computed from the resolvable grid scale velocity. These splicing events occur at a
frequency with a time step comparable to the LES time step, which is much larger than the
molecular diffusion time step governing the convection-diffusion-reaction process in each sub-
grid.
Chemistry Module
Limitations
The diffusion coefficient (I) is same for all the mixture fractions in the mixture fraction option of
the Chemistry module.
The Instantaneous Chemistry Model is valid when the mass diffusivities of all species are equal.
The Single-Step Finite Rate Chemistry Model is applicable only to two reactant species.
The LEM sub-grid model is applicable only to the species option of the Chemistry module.
Chemistry-Implementation
152
Chemistry Module
Chemistry Module
Implementation-Introduction
The Implementation section describes how to setup a model for simulation using the Chemistry
Module. The Implementation section includes:
- Grid Generation - Describes the types of grids that are allowed and general gridding
guidelines
- Model Setup and Solution - Describes the Chemistry Module related inputs to the CFD-
ACE-Solver
- Post Processing - Provides tips on what to look for in the solution output
Chemistry Module
Implementation-Grid Generation
The Chemistry Module can be applied to any geometric system (3D, 2D planar, or 2D
axisymmetric). Furthermore all grid cell types are supported (quad, tri, hex, tet, prism, poly).
The general grid generation concerns apply, i.e., ensure that the grid density is sufficient to
resolve solution gradients, minimize skewness in the grid system, and locate computational
boundaries in areas where boundary values are well known.
Implementation-Model Setup and Solution
Chemistry Module
Model Setup and Solution-Introduction
CFD-ACE+ provides the inputs required for the Chemistry Module. Model setup and solution
requires data for the following panels:
- Problem Type
- Model Options
- Volume Conditions
- Boundary Conditions
- Initial Conditions
- Solver Control
- Output
Chemistry Module
Implementation-Model Setup and Solution-Problem Type
Click the Problem Type [PT] tab to see the Problem Type Panel. See Control Panel-Problem
Type for details.
Select Chemistry to activate the Chemistry Module. The Chemistry Module is required for any
simulation that involves the mixing or reacting of multiple gases. Whenever the Chemistry Module
has been activated, you must also activate the Flow module. The Chemistry Module should not
be activated with the Cavitation, Free Surface, or Two Fluid Modules.
Model Setup and Solution-Model Options
Chemistry Module
Implementation-Model Setup and Solution-Model Options-Introduction
Click the Model Options [MO] tab to see the Model Options Panel. See Control Panel-Model
Options for details. The Chemistry Model Options section includes:
153
CFD-ACE_V2009.0_Modules_Manual_Part1
- Model Options-Shared
- Model Options-Chem
- Model Options-Chem-Gas Phase
- Model Options-Chem-Liquid Phase
- Model Options-Unsteady Combustion
- Model Options-In Situ Adaptive Tabulation (ISAT)
Chemistry Module
Implementation-Model Setup and Solution-Model Options-Shared
There are no settings under the Shared tab that affect the Chemistry Module. See Model Options
for details.
Chemistry Module
Implementation-Model Setup and Solution-Model Options-Chemistry
The model options for the Chemistry Module are located under the Chemistry tab. The Chemistry
Media section's Media field contains a pull-down menu with two choices:
- Gas Phase - Select the gas option to study gas related problems.
- Liquid Phase - Select the liquid option to study electrochemistry problems.
The example below displays the Gas Phase section that appears when the Gas Phase option is
selected.
Chemistry Module - Model Options Panel - Chemistry Tab
Chemistry Module
Implementation-Model Setup and Solution-Model Options-Chem-Gas Phase
When you select Chem Tab->Chemistry Media->Gas Phase option, the Gas Phase section of the
panel appears. It enables you select a pre-defined reaction mechanism to be applied to all of the
fluid regions of the solution domain. You can specify reaction mechanisms in the Reaction
Database Manager (see Database Managers).
154
Chemistry Module
Model Options - Chem Tab - Gas Phase
The Chem Tab-Gas Phase section's Solve For field contains a pull-down menu with two choices:
- Mixture Mass Fractions
- Species Mass Fractions (for gas phase reactions).
Mixture Mass Fraction
If you select Mixture Mass Fraction, you can apply any reaction mechanism that is Instantaneous,
Equilibrium, or Finite-Rate (for Mixture Fraction Approach). Mixture Mass Fraction usually
requires fewer transport equations than Species Mass Fraction. However, some models and fluid
property options are not available for Mixture Mass Fraction, as shown in the following table. If
you would like to use one of these models, you must activate Species Mass Fraction.
Species Mass Fraction
If you select Species Mass Fraction, you must select a Finite-Rate (for Species Fraction
Approach) mechanism. Select Species Mass Fraction if you anticipate using one of the models
available only for this approach during a later restart run.
Models for Mixture Mass Fraction and Species Mass
Fraction Mass Transport
Mixture Mass Fraction Species Mass Fraction
Chemistry Chemistry
Finite-Rate (single step)
Reactions
Finite-Rate (multi step)
Reactions
Instantaneous Reactions Surface Reactions
Equilibrium Reactions
Properties (viscosity,
conductivity) by Kinetic
Theory
155
CFD-ACE_V2009.0_Modules_Manual_Part1
Multi-Component Diffusion
Model Options-Chem-Gas Phase-Reaction Models
Chemistry Module
Gas Phase Options - Nitrous NOX
The nitrous oxide mechanism for the production of NOX can be significant, even dominant, for
lean flame conditions. The mechanism is initiated by the reaction .
Production of NOX by the nitrous oxide pathway is modeled in CFD-ACE+ as a residence time
dependent component and a prompt component (similar to thermal NOX production). The
prompt component is the result of super-equilibrium of radicals in the flame region. The
residence time dependent NOX production is modeled by:
(1)
where the reaction rate is determined from with A=2.0e7 and E/R=35000 in SI
units. The constants were set by matching the detailed kinetics results from LSENS. The prompt
component of nitrous NOX production is modeled by:
(2)
where the reaction rate is determined from with A=1.9e3 and E/R=16000 in
SI units and the exponent a=0.45. The subscript b indicates concentrations that are determined
from the amount of those species entering the cell before reaction occurs. The prompt
component of nitrous NOX is turned on only if the prompt NOX model is also turned on.
Chemistry Module
Gas Phase Options - Prompt NOX
Prompt NOX is formed in the flame region for hydrocarbon fuels primarily through reactions
involving HCN. A global reaction for the production of NOX by the prompt mechanism derived by
De Soete and further discussed by Pourkashanian, et al. is the basis for the model used in CFD-
Ace+:
(1)
The reaction rate is determined from with A=5.0 and E/R=6000 in SI units.
The concentration order ranges from 0 to 1 and is found as a function of the mole fraction
from a curve fit of the graphical data given in Reference 3. is a correction factor that is a
function of the local equivalence ratio, pressure, and the number of carbon atoms in the fuel. The
concentrations of the fuel and are based on the amount of those species entering the cell
before reaction occurs. The NOX production is proportional to the flame area in the cell rather
than the cell volume.
Chemistry Module
Gas Phase Options - Effects of Turbulent/Chemistry Interaction
156
Chemistry Module
The production of NOX, especially thermal NOX, increases exponentially with temperature.
Because of the strong nonlinearity, significant inaccuracy may be introduced by using mean
values of temperature and species concentrations in determining NOX source terms. The
turbulent variations in these quantities can be accounted for by using a density-weighted
probability density function (PDF) on the mixture fraction variable and/or the progress variable. A
PDF on the mixture fraction is most important for diffusion flames and a PDF on the progress
variable is most important for premixed flames. A combination of both is often best for partially
premixed flames. The PDF formulation is limited to cases in which the mixture fraction of all the
species can be determined from one conserved scalar (mixture fraction) and/or a progress
variable. The progress variable ranges from 0 for unburnt mixtures to 1 for burnt mixtures. The
PDF shape for the mixture fraction is assumed to be either a top-hat or Beta function. The PDF
shape for the mixture fraction is assumed to be either a 3-Delta or a 5-Delta function. The Delta
functions for the progress variable allow for efficient 2-D integration when both mixture fraction
and progress variable PDFs are used.
The mean value of the NOX source term is evaluated at each cell using the prescribed PDF from
(1)
where is the NO source term, F is the mixture fraction, and P is density-weighted PDF of the
mixture fraction. The mean density is found from
(2)
The assumed PDF shapes for the mixture fraction (top-hat or beta) are dependent on the mean
mixture fraction (available from CFD-ACE+) and the variance of the mixture fraction. The
variance is either read from the CFD-ACE+ Restart file, if available, or calculated by CFD-POST
from the steady-state transport equation
(3)
where
(4)
The assumed PDF shapes (Delta functions) are dependent on the mean progress variable and
the variance of the progress variable. The progress variable variance must be available from
CFD-ACE+.
Chemistry Module
Gas Phase Options - CO Post Processing
CO concentrations in 2-D or 3-D reacting flow fields are calculated by assuming that the deviation
of the calculated CO field from the equilibrium value is small or that the calculated CO
concentration is small so that the post-processed CO concentration has negligible effect on the
heat release and the overall flow field. It is also assumed that equilibrium values of , CO and
OH have been calculated by CFD-ACE+ for the Warnatz CO oxidation option or that equilibrium
157
CFD-ACE_V2009.0_Modules_Manual_Part1
values of , CO, , and have been calculated for the Dryer-Glassman CO oxidation
option. The reaction in CFD-ACE+ may be either instantaneous or 1-step with equilibrium
products. The CO field is solved by calculating the CO source term for each cell and using the
convective and diffusive fields from CFD-ACE+ (from the .AFL file). The solution assumes that
the upwind differencing scheme was used in CFD-ACE+ (See Mass Flow). CO is produced from
the consumption of fuel. For example, consumption of 1 mole of (as predicted by CFD-
ACE+) produces 3 moles of CO. The CO concentration is also constrained in the solution to be
greater than or equal to the equilibrium CO concentration. The Warnatz option for CO oxidation
reaction is given by
(1)
From this reaction, the destruction of CO can be expressed as
(2)
where the reaction rate is determined from with , , and
in SI units. The subscript e indicates equilibrium concentrations. The constant A
has been modified in CFD-POST to a value of to better fit experimental results for practical
combustors.
The oxidation of CO for the Dryer-Glassman option is given by
(3)
where the reaction rate is determined from with , , and
in SI units. The constant A has been modified in CFD-POST to a value of
to better fit experimental results for practical combustors.
A similar model is also given by Howard et al. and additional work on CO oxidation is given by
Baulch and Drysdale.
Chemistry Module
Implementation-Model Setup and Solution-Model Options-Chem-Liquid Phase
When you choose Chem Tab->Chemistry Media->Liquid Phase, the Liquid Phase section of the
panel appears.
158
Chemistry Module
Model Options - Chem Tab - Liquid Phase
Liquid Phase
The Liquid Phase section contains an Applications pull-down menu with the following options:
- General Liquid Chemistry
o Solve Concentration - When you choose this option, you must then go to the Tools Menu-
>Database option. The Database Manager opens. Click the Species button and define
your species. Click the Mixtures button. Under User Input, select the Concentration
option. At the bottom of the window, select Enter Molar Concentration.
o Binary Diffusion
o Volume Reaction
General Liquid Chemistry Option
- Biochemistry
o Binary Diffusion
o Volume Reaction
o Ionization
159
CFD-ACE_V2009.0_Modules_Manual_Part1
Biochemistry Option
Chemistry Module
Implementation-Model Setup and Solution-Model Options-Unsteady Combustion
This model option is visible only for unsteady problems with Gas Phase media and the Species
Mass Fraction approach selected. This feature is available only for CFD-ACE+ reaction sources.
By activating Solve Combustion you can select a combustion model with the option to use ISAT
in the calculation.
Laminar Chemistry with Operator Splitting is the default combustion model with the option
Staggered Chemistry. This feature is very useful for accelerating the solution for large problems
with complicated reaction mechanisms. By picking this option, the chemical rates are computed
only once per time step at the last iteration and saved for the next time step.
When the Large Eddy Simulation closure Localized Dynamic is used you may choose another
combustion model, the Sub-grid Linear Eddy Model, which is dependent on the sub-grid kinetic
energy.
You may select the Integrated Mean Reaction LEM option for greater accuracy of the reaction
rates calculation. This forces the chemistry module to integrate the reaction rates within each time
sub-time step. Otherwise, the rates are calculated by simply calling the kinetic rate subroutines -
a faster approach but less accurate.
To further speed up the simulation, you can set a Reaction Cutoff Temperature. In all cells of the
computational domain for which the temperature is less than the cutoff value, the reactions rates
are set to zero. The default value is 300K.
Chemistry Module
Implementation-Model Setup and Solution-Model Options-In Situ Adaptive Tabulation
(ISAT)
The ISAT algorithm may be chosen by checking Use ISAT for the available combustion models.
ISAT reduces the number of direct integrations or full reaction rates calculations that are
performed for each cell during the simulation. You can set several parameters for this algorithm.
The ISAT algorithm may optimized further by the use of multiple trees as function of temperature
range and by controlling the size and their efficiency.
The temperature range can be divided in a number of Temperature Intervals such that each
interval is represented by an ISAT tree. Specify the temperature range by setting the Maximum
Temperature and Minimum Temperature values.
If you choose Scale Temperature, the Maximum Temperature value is also used for scaling the
temperature variable, thus setting the error control level with respect to the [0,1] range.
The ISAT Tolerance parameter dictates the accuracy of the ISAT algorithm. The smaller the
value the more direct integrations are performed.
160
Chemistry Module
The efficiency of the ISAT is controlled by setting the maximum number of records in the tree with
Maximum Additions and the ISAT Threshold which represents the ratio of additions per number of
queries. When these values are exceeded the tree is deleted and a new tree is built. This ensures
that the root of the tree is situated closer to the center of the chemical manifold, resulting in a
more balanced tree structure and hence greater efficiency.
In the case of SVD non-convergence, the maximum number of iterations for the Singular Value
Decomposition algorithm can be increased with SVD Max. Iterations.
You may also choose between three kinds of ISAT algorithms differentiated by the type of
extrapolation method used in the error control. The Full Algorithm uses linear extrapolation and
growth of regions of accuracy. The Linear Extrapolation results in fixed regions of accuracy. The
Zeroth Order Approximation uses direct values that were previously stored in the tree. The trade-
off is again between speed and accuracy.
When ISAT is used with Sub-grid Linear Eddy Model and the Integrated Mean Reaction LEM
option checked, the user may divide the sub-grid time step into several ISAT trees with LEM Time
Intervals. The control over this value is not entirely in the possession of the user, in that the
minimum number of time intervals is not known a priori and has to be set in an iterative manner.
Model Setup and Solution-Volume Conditions
Chemistry Module
Implementation-Model Setup and Solution-Volume Conditions-Introduction
Click the Volume Conditions [VC] tab to see the Volume Condition Panel. See Control Panel-
Volume Conditions for details. Before any property values can be assigned, a volume condition
entity must be made active by picking a valid entity from either the Viewer Window or the VC
Explorer.
With the volume condition setting mode set to Properties, select any volume conditions and
ensure that the volume condition type is set to Fluid. Only volume conditions that are of Fluid type
need to have mixing properties specified (since there is no flow in solid or blocked regions there
are no mixing properties for those regions.)
There are five volume condition properties required by the Chemistry Module; density, viscosity,
specific heat, conductivity, and mass diffusion. The density and viscosity properties are discussed
in detail in the Flow Module-Volume Conditions) and the specific heat and conductivity properties
are discussed in detail in the Heat Transfer Module-Volume Conditions). The Volume Conditions
section includes:
- Volume Conditions-Mass Diffusion
- Volume Conditions-Constant Schmidt Number
- Volume Conditions-Constant Diffusivity
- Volume Conditions-Mix Polynomial in T
- Volume Conditions-Multi-Component Diffusion
Chemistry Module
Implementation-Model Setup and Solution-Volume Conditions-Mass Diffusion
The options available for Mass Diffusion vary depending on whether the Mixture Mass Fraction or
Species Mass Fraction approach has been selected (see Solution Method).
Chemistry Module
Implementation-Model Setup and Solution-Volume Conditions-Constant Schmidt Number
161
CFD-ACE_V2009.0_Modules_Manual_Part1
Mass diffusion by a constant Schmidt Number can be used for both the Mixture and Species
Mass Fraction approaches. When you specify a constant Schmidt Number (o), the diffusion
coefficient is calculated as:
(4-70)
Chemistry Module
Implementation-Model Setup and Solution-Volume Conditions-Constant Diffusivity
You can specify a constant value of diffusion coefficient for a particular species using the
Database Manager. Under the Database Manager, select the species of interest and under
General tab, specify the value of diffusivity as coefficient c0.
Chemistry Module
Implementation-Model Setup and Solution-Volume Conditions-Mix Polynomial in T
You can specify a fifth order polynomial for the variation of diffusivity as a function of
Temperature. This is done in property manager under the General tab for each individual species.
Coefficients c0, c1, c2, c3, c4 and c5 can be specified.
Chemistry Module
Implementation-Model Setup and Solution-Volume Conditions-Multi-Component Diffusion
A more accurate model of the diffusive flux of each species is obtained by using the multi-
component diffusion model. Multi-component diffusion can be activated only if you have selected
mass transport by species mass fraction equations from the Model Options page (see Solution
Method).
For the multi-component diffusion option, the species diffusive flux is split into two parts as shown
below.
(4-71)
The first part is the concentration-driven diffusion and is calculated as:
(4-72)
The second part is the thermo-diffusion or Soret diffusion and is calculated as:
(4-73)
The concentration-driven diffusion coefficient is then calculated as:
162
Chemistry Module
(4-74)
where
D
ij
=
=
=
Lennard-Jones collision diameter
=
the collision integral
The collision integral, , is evaluated from the dimensionless temperature k
B
/c
ij
where
k
B
= Boltzmann constant
c
ij
=
characteristic energy of
interaction,
Optionally, thermo-diffusion can be added to the concentration-driven diffusion by checking the
Thermo-diffusion button. This option accounts for the species diffusion due to gradients of
temperature. If this option is selected, the thermo-diffusion coefficient is calculated as:
(4-75)
where k
ij
is the therm-odiffusion ratio.
163
CFD-ACE_V2009.0_Modules_Manual_Part1
The Multi-component Diffusion option also requires that you specify a method by which the
program will satisfy species conservation i.e.:
(4-76)
There are three options:
- None - The default of None means that the program will not strictly enforce species
conservation for three or more species systems. For two species systems, the multi-
component diffusion model does ensure species conservation
- Reference Species - You can provide a Reference specie (usually the one with the large
concentration) and the program then calculates the mass fraction of this reference
species as 1.0 minus the sum of the remaining species concentrations.
- Stefan-Maxwell - You can request the Stefan-Maxwell model in which the program uses
an approximate form of the Stefan Maxwell equations to ensure species conservation.
Model Setup and Solution-Boundary Conditions
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Introduction
Click the Boundary Conditions [BC] tab to see the Boundary Conditions. See Control Panel-
Boundary Conditions for details. To assign boundary conditions and activate additional panel
options, select an entity from the viewer window or the BC Explorer.
The Chemistry Module is fully supported by the Cyclic, Thin Wall, and Arbitrary Interface
boundary conditions. (See Cyclic Boundary Conditions, Thin-Wall Boundary Conditions , or
Arbitrary Interface Boundary Conditions for details).
The general boundary conditions for the Chemistry Module are located under the Chemistry tab
and can be reached when the boundary condition setting mode is set to General. Each boundary
condition is assigned a type (e.g., Inlet, Outlet, Wall, etc.). The Chemistry Boundary Conditions
section includes:
- Boundary Conditions-Inlets
- Boundary Conditions-Outlets
- Boundary Conditions-Walls
- Boundary Conditions-Surface Reactions
- Boundary Conditions-Rotating Walls
- Boundary Conditions-Symmetry
- Boundary Conditions-Interfaces
- Boundary Conditions-Thin Walls
- Boundary Conditions-Cyclic
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Inlets
164
Chemistry Module
For any inlet boundary condition, you must specify how to set the species concentration for each
cell face on the boundary condition patch.
To set species concentration for an inlet boundary condition:
1. Select a previously defined mixture to be brought in at the inlet.
2. Under the Chemistry tab, select an option from the pull down menu (it lists all of the
mixtures defined for the model).
3. If the mixture is not present, click the Define button to launch the Property Manager and
define a new mixture.
See Database Manager-Mixtures for details on how to define a mixture.
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Outlets
Under the Chemistry tab, specify a mixture for the outlet boundary condition just as you would for
an inlet. This mixture will only be used where there is inflow through the outlet boundary
condition.
Inflow through an outlet can occur anytime during the solution convergence process (even if the
final solution indicates all outflow) so it is recommended that you supply a reasonable mixture
definition. If the final solution shows inflow through an outlet boundary condition, this indicates
that the boundary condition may not have been located in an appropriate place. When this
happens, an unphysical solution and convergence problems may result and you should relocate
the outlet boundary condition to an area where there is total outflow if possible.
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Walls
Various boundary conditions can be specified under the Chemistry tab. They are:
- Zero Flux - Flux of all species to the walls is set to zero
- Fixed Mixture - You can specify the mixture composition on all the cells adjacent to the
wall. You must ensure that SUMMATION = 0. This mixture can be defined in the property
manager and will show up in the list of mixtures available for this boundary. This option is
valid only when Liquid is selected.
- Species Specification - This is similar to the Fixed Mixture boundary condition. You can
pick each one of the species available in a mixture and choose one of the four evaluation
techniques in Evaluation method for that particular species. This option is valid only when
Liquid is selected.
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Surface Reactions
You can specify a surface reaction mechanism to be applied to each wall boundary condition.
Under the Surface Reactions tab is a pull-down menu that lists all of the surface reaction
mechanisms defined for the model. If the mechanism is not present, press the Define button to
launch the Surface Reaction Manager and define a new mechanism. See Database Manager-
Surface Reaction Mechanisms for details on how to define a surface reaction mechanism.
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Rotating Walls
165
CFD-ACE_V2009.0_Modules_Manual_Part1
The Chemistry Module boundary condition specifications for rotating walls are identical to that as
described for wall boundary conditions. They are:
- Zero Flux - Flux of all species to the walls is set to zero
- Fixed Mixture - You can specify the mixture composition on all the cells adjacent to the
wall. You must ensure that SUMMATION = 0. This mixture can be defined in the property
manager and will show up in the list of mixtures available for this boundary. This option is
valid only when Liquid is selected.
- Species Specification - This is similar to the Fixed Mixture boundary condition. You can
pick each one of the species available in a mixture and choose one of the four evaluation
techniques in Evaluation method for that particular species. This option is valid only when
Liquid is selected.
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Symmetry
The symmetry boundary condition is a zero-gradient condition. Species are not allowed to cross
the symmetry boundary condition. There are no Chemistry Module related values for symmetry
boundary conditions.
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Interfaces
The interface boundary condition allows two computational regions to communicate information. If
the interface boundary condition lies between a fluid volume condition and a solid volume
condition, then you may specify a surface reaction mechanism to be applied to that location.
Interface boundary conditions can be converted to Thin Walls. See Thin-Wall Boundary
Conditions and Arbitrary Interface Boundary Conditions for information on other ways for
computational domains to communicate.
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Thin Walls
The Thin Wall boundary condition is fully supported by the Chemistry Module. See Thin-Wall
Boundary Conditions for instructions on how to setup a thin wall boundary condition.
The Chemistry Module treats a thin wall boundary condition the same as a wall boundary
condition (see Walls). Under the Chemistry tab, there are inputs available for surface reaction
specification if surface reactions have been activated.
Chemistry Module
Implementation-Model Setup and Solution-Boundary Conditions-Cyclic
The Cyclic boundary condition is fully supported by the Chemistry Module. See Cyclic Boundary
Conditions to learn how to setup a cyclic boundary condition. There are no Chemistry Module
related settings for the cyclic boundary condition.
Chemistry Module
Implementation-Model Setup and Solution-Initial Conditions
Click the Initial Conditions [IC] tab to see the Initial Condition Panel. See Control Panel-Initial
Conditions for details.
You can specify the Initial Conditions as constant values or read from a previously run solution
file. If you specify constant values, you must provide an initial mixture as required by the
166
Chemistry Module
Chemistry Module. The mixture definition can be found under the Chemistry tab. The mixture
definition must be previously defined using the Property Database Manager. See Database
Manager-Mixtures for details on defining mixtures.
Although the Initial Condition mixture does not affect the final solution, a reasonable mixture
should be specified so that the solution does not have convergence problems at start-up.
Model Setup and Solution-Solver Control
Chemistry Module
Implementation-Model Setup and Solution-Solver Control-Introduction
Click the Solver Control [SC] tab to see the Solver Control Panel and obtain access to the
settings that control the numerical aspects of the CFD-ACE-Solver and output. It includes:
- Spatial Differencing Scheme
- Solver Selection
- Under-Relaxation Parameters
- Variable Limits
Chemistry Module
Implementation-Model Setup and Solution-Solver Control-Spatial Differencing Scheme
Under the Spatial Differencing tab, select the differencing method to be used for the convective
terms in the equations. Activating the Chemistry Module enables you to set species or mixture
mass fraction calculations. The default method is first order upwind. See Control Panel-Solver
Controls-Spatial Differencing Scheme for more information on the different differencing schemes
available. See Numerical Methods for numerical details of the differencing schemes.
Chemistry Module
Implementation-Model Setup and Solution-Solver Control-Solver Selection
Under the Solvers tab, select the linear equation solver to be used for each set of equations.
Activating the Chemistry Module enables you to set the mixture or species mass fraction
equations. The default linear equation solver is the conjugate gradient squared + preconditioning
(CGS+Pre) solver with 50 sweeps. See Solver Selection for more information on the different
linear equation solvers available and Linear Equation Solvers for numerical details of the linear
equation solvers.
Chemistry Module
Implementation-Model Setup and Solution-Solver Control-Under Relaxation Parameters
Under the Relaxation tab, select the amount of under-relaxation to be applied for each of the
dependent (solved) and auxiliary variables used for the equations. Activating the Chemistry
Module enables you to set the mixture or species mass fraction dependent variables. See Under
Relaxation Parameters for more information on the mechanics of setting the under relaxation
values. See Under Relaxation for numerical details of how under-relaxation is applied.
The mixture or species mass fraction equations use an inertial under relaxation scheme and the
default values are 0.2. Increasing this value applies more under relaxation and therefore adds
stability to the solution at the cost of slower convergence.
The default values for all of the under relaxation settings will often be sufficient. In some cases,
these settings will have to be changed, usually by increasing the amount of under relaxation that
is applied. There are no general rules for these settings and only past experience can be a guide.
167
CFD-ACE_V2009.0_Modules_Manual_Part1
Chemistry Module
Implementation-Model Setup and Solution-Solver Control-Variable Limits
Under the Limits tab, select the settings for minimum and maximum allowed variable values.
CFD-ACE+ will ensure that the value of any given variable will always remain within these limits
by clamping the value. Activating the Chemistry Module enables you to set limits for the mixture
or species mass fraction variables. See Control Panel-Solver Controls-Variable Limits for more
information on how limits are applied.
The default minimum and maximum limits for the mixture or species mass fractions are 0 and 1
respectively. These limits should not be changed or an unphysical solution may result.
Chemistry Module
Implementation-Model Setup and Solution-Solver Control-Advanced Settings
Advanced Settings
Shared
Buffered Output
Higher Accuracy
Chem
There are three settings under the advanced options tab: Cut Diffusion (Chem) at Inlets, CFL
Relaxation, and Species Conservation Enforced.
The Inlet Diffusion option allows you to disable the species diffusive link to an inlet boundary. For
low pressure transport problems this may be important because it allows you to prevent the
diffusive loss of species through an inlet and gives you better control over the amount of each
species in the domain since you only have to account for inlet convection.
When using CFL based relaxation, an effective time step is calculated for each computational cell
(local time stepping). The size of the cells effective time step is calculated by determining the
minimum time scale required for convection, diffusion, or chemistry to occur in that cell. This
minimum time scale is then multiplied by a user input factor to determine the final effective time
step which will be used for that cell.
The default inertial relaxation method can be switched to the CFL based relaxation method by
going to SC-->Adv and checking the appropriate check boxes for each module. The relaxation
factor defined in SC-->Relax is used as the CFL multiplier.
Rule of Thumb: Inverse value of the usual inertial relaxation factor.
Effect of Value:
- 5 = Default Value
- 1 = More stability, Slower convergence
- 100 = Less stability, Faster convergence
The CFL based relaxation method is not available for all modules.
The Species Concentration Enforced option is intended for use with PEM fuel cell cases, but
could be used for other applications. For multicomponent diffusion problems, it is recommended
that the Stefan-Maxwell enforcement method be used for species conservation.
Model Setup and Solution-Output
168
Chemistry Module
Chemistry Module
Implementation-Model Setup and Solution-Output-Output Introduction
There are no settings under the Output tab that effect the Chemistry Module. See Control Panel-
Output Options for details about the available output settings.
The Output section includes:
- Graphical Output
- Printed Output
Chemistry Module
Implementation-Model Setup and Solution-Output-Graphical Output
Under the Graphics tab, select the variables to output to the graphics file (modelname.DTF).
These variables will then be available for visualization and analysis in CFD-VIEW. Activating the
Chemistry Module provides output of the variables listed in the table below:
Chemistry Module Graphical Output
Variable Units
Mixture or Species Mass Fractions -
Reaction Rate (if gas phase
reactions are present)
kg/m
3
-s
Deposition Rate (if surface reactions
are present)
kg/m
2
-s
Species Flux kg/m
2
-s
Species Diffusivity m
2
/s
Species Thermodiffusivity m
2
/s
Chemistry Module
Implementation-Model Setup and Solution-Output-Printed Output
Under the Print tab, select the printed information to be written to the text based output file
(modelname.out). Activating the Chemistry Module enables you to set the output of a species
summary. See Control Panel-Printed Output for more information on the general printed output
options including boundary condition integral output and monitor point output.
The species summary will provide a tabulated list of the integrated mass flow (kg/s) through each
flow boundary (inlets, outlets, interfaces, etc.) for each species.
169
CFD-ACE_V2009.0_Modules_Manual_Part1
In addition to the printed species summary, you can select gas phase species flux information at
reacting surfaces for one-way coupling to feature scale models. This coupling is only available
when you use the Species Mass Fraction solution approach, and is activated by choosing the
Feature Scale Coupling option under the Print tab. The locations and format of the output may be
specified either through the User Input option, or by requesting that a text file be read. Next,
specify the locations of the link points and the format for the flux data. The resulting data is
printed to files named modelname.nnn.FSC, where nnn is the link point number. The available
formats are:
- Generic: the actual and maximum possible fluxes of each species to the surface, in units
of #/cm2 sec, are provided. The maximum flux is the appropriate input for a feature scale
model, the actual flux is provided to allow estimation of effective sticking coefficients. The
coordinates of the actual computational face center at which the fluxes were obtained,
and the temperature of that face, are also provided.
- EVOLVE: the operating condition lines of the EVOLVE input deck are provided for the
gas phase species participating in a surface reaction at the link points. The first line of the
output is the temperature (Kelvin) and the pressure (Torr). The next line consists of the
EVOLVE 'ioper' flags for each species, with each value set to 3 to signify that the
operating condition input is fluxes in gmole/cm2 sec. The final line is the maximum fluxes
of the species to the surface . An additional file, modelname.EVSPEC, is written to
provide the species output order.
- SPEEDIE: the general SPEEDIE output format is equivalent to the Generic format,
providing the user the flexibility of choosing which species correspond to the SPEEDIE
DEPO, ION, or CHEM species.
- SPEEDIE LPCVD1 and LPCVD2: the user specifies the species in the ACE model that
will correspond to the DEPO (and DEPO2) species in the SPEEDIE LPCVD 1 (2) model,
and additionally species the substrate and deposited materials. The modelname.nn.FSC
file contains the fluxes, deposited material, and model parameter data for simulation of
low pressure chemical vapor deposition using the corresponding SPEEDIE model.
For simulations using the plasma module, additional data is provided if a sheath model is
specified at the reacting surface. In this case, the energy and angular distribution functions are
written for each ion at the surface in files named modelname.(e,a)df.species_name.nnn.dat.
These files provide probability distributions for the energy and angular distributions of the ions
striking the surface, with the energies in electron volts and the angles in degrees. If you select
EVOLVE format output, angular flux distribution files in EVOLVE format named
modelname.species_name.nn.EVFLX are also provided. Similarly, if you select the SPEEDIE
format, the SPEEDIE format *.mo files with energy and angular distributions for the fluxes of each
species are provided.
Chemistry Module
Implementation-Post Processing
CFD-VIEW can post-process the solutions. When the Chemistry Module is invoked, the mixture
or species mass fraction fields are usually of interest. You can view these fields with surface
contours and analyze them using point and line probes.
For reacting problems (gas phase or surface chemistry) output of the reaction rate and/or
deposition rate are usually of interest. The deposition rate is only written on the surfaces for which
a surface reaction has been applied, and is therefore best analyzed through the use of point or
line probes. A complete list of post processing variables available as a result of using the
Chemistry Module are shown in the table.
Post Processing Variables
170
Chemistry Module
Variable Description Units
Nox_Rate NOx production rate kg/(m
3
-sec)
Progress Progress Variable -
React_Rate Reaction Rate kg/(m
3
-sec)
Species name Species Mass fraction -
The species summary written to the output file (modelname.out) is used to determine quantitative
results. The species summary can also be used to judge the convergence of the simulation. Due
to the law of conservation of mass, the summation of all species flowing into and out of the
computational domain should be zero (unless species sources or sinks such as gas phase and
surface reactions are present). In the simulation a summation of exactly zero is almost
impossible, but you should see a summation that is several orders of magnitude below the total
species inflow.
Chemistry Module
Frequently Asked Questions
What information does the CVD file contain? What is the file format?
The CVD file is written when the Chemistry module is activated and surface reactions are
occurring. The deposition/etch rate can be obtained for the reacting surface. The deposition/etch
rate is provided at every boundary face on the reacting surface. In the example CVD file below,
xf is the x location of the face center, yf is the y location of the face center, Dep/Etch Rate is
the deposition/etch rate at each boundary face. and SumYw-1 is the summation of the mass
fractions at the wall minus one. Note that the deposition/etch rate is reported in microns/min.
Dep(-ve)/Etch(+ve) rate in microns/min
xf yf Dep/Etch Rate SumYw-1
-0.300000E-01 0.100000E-01 0.000000E+00 0.2400E-
07
-0.300000E-01 0.235584E-01 0.000000E+00 0.2394E-
07
-0.300000E-01 0.385712E-01 0.000000E+00 0.2380E-
07
I have specified bulk species as a product in my reaction, but I do not see and
deposition/etch rate?
When using bulk species in a reaction, the bulk species must be the first product species in the
reaction. If the bulk species is not the first product species in the reaction, then you will not see
any deposition or etching (given as a deposition or etching rate in CFD-VIEW). Here is an
example of a correct reaction and an incorrect reaction:
A + B > C(B) + D (Correct)
A + B > D + C (B) (Incorrect)
171
CFD-ACE_V2009.0_Modules_Manual_Part1
172
Chemistry Module
Examples
The following tutorial uses the Flow, Heat Transfer, and Chemistry Module exclusively:
- Surface Reaction in a 2-D Reactor
The following tutorials use the Flow, Heat Transfer, and Chemistry Module in conjunction with
one or more other modules:
- Turbulent Mixing of Propane and Air (with and without reactions)
- Multi-step Reaction in a Gas Turbine Combustor
Chemistry Module
References
Kerstein, A. R., "A Linear Eddy Model of Turbulent Scalar Transport and Mixing." Combust. Sci.
Tech. 60, p. 391, 1988.
McMurtry, P. A., Menon, S., and Kerstein, A. R., "A Linear Eddy Sub-Grid Model for Turbulent
Reacting Flows: Application to Hydrogen-Air Combustion." Twenty-Four Symposium
(international) on Combustion, The Combustion Institute, pp. 271-278 (1992).
Pope, S.B., (1997), Computationally Efficient Implementation of Combustion Chemistry Using In
Situ Adaptive Tabulation. Combustion Theory and Modeling, Vol. 1, pp. 41-63.
Pratt David T., Wormeck, John J., CREK, A computer program for calculation of Combustion
Reaction Equilibrium and Kinetics in Laminar or Turbulent Flow. Thermal Energy Laboratory
Department of Mechanical Engineering, Washington State University Report WSU-ME-TEL-
76-1.Pullman, WA: 1976.
Somorjai, G. A., Introduction to Surface Chemistry and Catalysis, Wiley-Interscience, New York,
1994
User Scalar Module
User Scalar Module
Introduction
The User Scalar Module enables you to compute the transport of scalars. Activating the User
Scalar Module implies the solution of one or more scalar variables (by solving a general transport
equation for each requested scalar). This capability is often used with one or more of the other
CFD-ACE+ modules to provide a multi-physics based solution to an engineering problem (such
as coupling a user scalar with flow, heat transfer, mixing, etc.). The user scalar can be passive
(i.e., it does not affect any other solution variable), or active (i.e., other solution variables are
affected by the scalar field). The User Scalar Module includes:
- User Scalar-Applications
- User Scalar-Features
- User Scalar-Theory
- User Scalar-Limitations
- User Scalar-Implementation
- User Scalar-Frequently Asked Questions
- User Scalar-References
User Scalar Module
Applications
The User Scalar Module enables you to model any passive or active scalar quantity. The more
common applications are for electric potential, electromagnetic fields, and inert/passive chemical
species (tracers).
User Scalar Module
Features
The User Scalar Module has many features which may or may not be activated for a simulation.
Scalar Types
The User Scalar Module provides a solution to almost any type of scalar problem. There are three
classes of scalar variables: generalized scalar, passive scalar, and Poisson scalar. The difference
between each is the transport mechanism that is allowed in fluid and solid regions. The
differences are summarized in the table.
- General Scalar - For a general scalar, in addition to convective and diffusive transport in
the fluid phase, the diffusional transport of the specified scalar inside solids is included in
the computation.
- Passive Scalar - Passive scalars do not affect the velocity, thermal, or any other
computed field. Transport of such scalars inside solids (convective or diffusive) is not
permitted.
- Poisson Scalar - For Poisson scalars, diffusion is the only mechanism of transport in
both solids and fluids. Convective effects are turned off in computing their transport. The
173
CFD-ACE_V2009.0_Modules_Manual_Part1
density is taken out of the generic transport equation. One typical example of this type of
scalar is the electric potential.
Transport Mechanisms for Different Types of User Scalars
Transport Mechanism
in Fluid Volumes
Transport Mechanism
in Solid Volumes
Scalar
Type
Convection Diffusion Convection Diffusion
General yes yes N/A yes
Passive yes yes N/A no
Poisson no yes N/A yes
Scalar Control
You can control the behavior of user scalars through the user subroutines. User subroutines
enable you to modify the user scalar source terms, boundary conditions, and diffusivity. This
allows you to couple the user scalar equations with other equations in your simulation. See User
Subroutines for more information.
User Scalar Module
Theory
The generic transport equation of a user scalar | is written as:
(5-1)
where D is the diffusivity and S
|
is the volumetric source term.
For all the scalars, the boundary conditions are generalized as:
(5-2)
where n denotes the normal direction at the boundary. You can choose appropriate values for the
three coefficients A, B, and C to specify the desired boundary conditions (see Boundary
Conditions).
174
User Scalar Module
At a solid/solid or fluid/solid interface, the diffusive flux normal to the boundary is conserved:
(5-3)
User Scalar Module
Limitations
The User Scalar module is currently not compatible with the Free Surfaces Module (VOF).
User Scalar-Implementation
User Scalar Module
Implementation-Introduction
The Implementation describes how to setup a model for simulation using the User Scalar Module.
It includes:
- Grid Generation - Describes the types of grids that are allowed and general gridding
guidelines.
- Model Setup and Solution - Describes the User Scalar Module related inputs.
- Post Processing - Provides tips on what to look for in the solution output.
User Scalar Module
Implementation-Grid Generation
You can apply the User Scalar Module to any geometric system (3D, 2D planar, or 2D
axisymmetric). All grid cell types are supported (quad, tri, hex, tet, prism, poly).
The general grid generation concerns apply, i.e., ensure that the grid density is sufficient to
resolve solution gradients, minimize skewness in the grid system, and locate computational
boundaries in areas where boundary values are well known.
Implementation-Model Setup and Solution
User Scalar Module
Implementation-Model Setup and Solution-Introduction
CFD-ACE+ provides the inputs required for the User Scalar Module. Model Setup and Solution
requires data for the following panels:
- Problem Type
- Model Options
- Volume Conditions
- Boundary Conditions
- Initial Conditions
- Solver Control
- Output
175
CFD-ACE_V2009.0_Modules_Manual_Part1
User Scalar Module
Implementation-Model Setup and Solution-Problem Type
Click the Problem Type [PT] tab to see the Problem Type Panel. See Control Panel-Problem
Type for details.
Select User Scalar to activate the User Scalar Module. The User Scalar Module can work with
any of the other modules in CFD-ACE+.
User Scalar Module
Implementation-Model Setup and Solution-Model Options
Click the Model Options [MO] tab to see the Model Options Panel. See Control Panel-Model
Options for details. All of the model options for the User Scalar Module are located under the
User Scalar (Scalar) tab.
Shared Tab
There are no settings under the Shared tab that directly affect the User Scalar Module.
Scalar Tab
This panel enables you to specify the number of user scalars and the type and name of each user
scalar. The steps for defining this information are given below.
Model Options - Scalar Tab
1. Enter the number of scalars in the Total Scalars field and click OK.
2. In the Current Scalar field, enter the scalar number that you want to make current, or use
the arrow key at the far end of the field to specify which scalar is current.
3. For the current scalar, assign the type (see Scalar Types for detailed descriptions of each
user scalar type).
- To create a General Scalar, activate both Convection and Diffusion in Solid.
- To create a Passive Scalar, activate only Convection.
- To create a Poisson Scalar, activate only Diffusion in Solid.
4. Enter a name for the current scalar in the Scalar Name field.
5. Proceed with step 2 for every scalar.
User Scalar Module
Implementation-Model Setup and Solution-Volume Conditions
Click the Volume Conditions [VC] tab to see the Volume Condition Panel. See Control Panel-
Volume Conditions for details. Before any property values can be assigned, one or more volume
condition entities must be made active by picking valid entities from either the Viewer Window or
the VC Explorer.
176
User Scalar Module
You can specify general scalar sources by changing the volume condition setting mode to Scalar.
(see Source Term Linearization for details on setting general sources).
With the volume condition setting mode set to Properties select any volume conditions. There are
three volume condition properties required by the User Scalar Module; density, viscosity and
scalar diffusivity. Density is only used by the User Scalar Module only for user scalars which are
of the General and Passive type. The viscosity property is used by the User Scalar Module only if
the scalar diffusivity is to be calculated by the Schmidt number approach. The density and
viscosity properties are discussed in detail in the Flow Module (see Volume Conditions).
A typical input panel for scalar diffusivity is shown.
Volume Condition Inputs for Scalar Diffusivity
The Total Scalars field lets you know how many user scalars have been defined (see Model
Options). You must set each user scalars diffusivity as follows.
1. In the Current Scalar field, enter the scalar number that you want to make current, or use
the arrow key at the far end of the field to specify which scalar is current.
2. For the current scalar, pick the evaluation method to be used to calculate the scalar
diffusivity (D). There are three choices available:
- Constant-D = value specified in m
2
/s.
- Schmidt Number - D = /Sc
- User Sub (udiff_scalar) - D is defined by a user subroutine (udiff_scalar). Please see
User Subroutines for details.
3. Enter the value of diffusivity or Schmidt number as appropriate.
4. Proceed with step 1 for every scalar.
User Scalar Module
Implementation-Model Setup and Solution-Boundary Conditions
Click the Boundary Conditions [BC] tab to see the Boundary Conditions Panel. See Control
Panel-Boundary Conditions for details. To assign boundary conditions and activate additional
panel options, select an entity from the viewer window or the BC Explorer.
The User Scalar Module is fully supported by the Cyclic, Thin Wall, and Arbitrary Interface
boundary conditions. (See Cyclic Boundary Conditions, Thin-Wall Boundary Conditions or
Arbitrary Interface Boundary Conditions for details on these types of boundary conditions and
instructions for how to implement them.)
All of the general boundary conditions for the User Scalar Module are located under the Scalar
tab and can be reached when the boundary condition setting mode is set to General. Each
177
CFD-ACE_V2009.0_Modules_Manual_Part1
boundary condition is assigned a type (e.g., Inlet, Outlet, Wall, etc.). See BC Type for details on
setting boundary condition types.
The User Scalar Module differs from the other modules in the fact that the boundary condition for
a user scalar has been generalized. The method described below works for the following
boundary condition types:
- Inlets
- Outlets
- Walls
- Rotating Walls
Boundary conditions which are of type Symmetry will always have a zero gradient condition
applied for the user scalar equations. Boundary conditions which are of type Interface will have a
matching flux condition (see equation 5-3).
The generalized boundary condition for user scalars is evaluated according to the following
equation:
(5-4)
You are required to assign values to the coefficients a, b, and c. Different boundary effects can be
accomplished by the choice of coefficients a, b, and c and are summarized below.
Boundary Condition Coefficient Settings for Different Effects
Coefficient Setting
Desired
Effect
a b c
Result
Fixed Value
(Dirichlet)
a = 0
c
=
c
Fixed Flux
(Neumann)
b = 0
c
=
c
Flux as
Function of
Value
(Combined)
c
=
c
A typical input panel for any user scalar boundary condition is shown.
178
User Scalar Module
Boundary Condition Inputs for User Scalar Coefficients
The Total Scalars field lets you know how many user scalars have been defined (see Model
Options). You must set each user scalars boundary condition coefficients:
1. In the Current Scalar field, enter the scalar number that you want to make current, or use
the arrow key at the far end of the field to specify which scalar is current.
2. For the current scalar, pick the evaluation method to be used to specify the c coefficient.
The choices are Constant value or User Defined c (see User Subroutines for details).
3. Enter the values for coefficients a, b, and c keeping in mind equation 5-4 and the
information in table 5-2.
4. Proceed with step 1 for every scalar.
User Scalar Module
Implementation-Model Setup and Solution-Initial Conditions
Click the Initial Conditions [IC] tab to see the Initial Conditions Panel. See Control Panel-Initial
Conditions for details.
The Initial Conditions can be specified as constant values or read from a previously run solution
file. If constant values are specified then you must provide initial values required by the User
Scalar Module. The values are under the Scalar tab and a value must be set for every user scalar
variable.
Model Setup and Solution-Solver Control
User Scalar Module
Implementation-Model Setup and Solution-Solver Control-Introduction
Click the Solver Control [SC] tab to see the Solver Control Panel. See Control Panel-Solver
Control for details.
The Solver Control panel provides access to the settings that control the numerical aspects of the
CFD-ACE-Solver and output options. The User Scalar Module is different than the other modules
in that all of the numerical controls are located on the Solver Control page under the Scalar tab.
179
CFD-ACE_V2009.0_Modules_Manual_Part1
Numerical Control Settings for User Scalar Variables
The mechanics of setting the numerical control parameters is the same for all four parameters
(Solver, Spatial Differencing, Under Relaxation, and Limits). Each parameter is displayed in its
own region, and the instructions below should be followed for every numerical control parameter:
The Total Scalars field lets you know how many user scalars have been defined (see Model
Options). You must set each user scalars numerical control parameters as follows.
1. In the Current Scalar field, type in the scalar number that you want to make current, or
use the arrow key at the far end of the field to specify which scalar is current.
2. For the current scalar, assign an evaluation method and/or values as appropriate.
3. Proceed with step 1 for every scalar.
The Solver Control section includes:
- Solver Control-Solver Selection
- Solver Control-Spatial Differencing Scheme
180
User Scalar Module
- Solver Control-Under Relaxation Parameters
- Solver Control-Variable Limits
User Scalar Module
Implementation-Model Setup and Solution-Solver Control-Solver Selection
In the Solvers tab, you may select the linear equation solver to be used for each user scalar
equation. The default linear equation solver is the conjugate gradient squared + preconditioning
(CGS+Pre) solver with 50 sweeps and a convergence criteria is 0.0001. See Solver Selection for
more information on the different linear equation solvers available and Linear Equation Solvers
for numerical details of the linear equation solvers.
User Scalar Module
Implementation-Model Setup and Solution-Solver Control-Spatial Differencing Scheme
Under the Spatial Differencing tab you may select the differencing method to be used for the
convective terms in the user scalar equations. The default method is first order Upwind. See
Control Panel-Spatial Differencing Scheme for more information on the different differencing
schemes available. Also see Numerical Methods-Discretization for numerical details of the
differencing schemes.
User Scalar Module
Implementation-Model Setup and Solution-Solver Control-Under Relaxation Parameters
In the Under Relaxation region you may select the amount of under-relaxation to be applied for
each of the solved user scalar variables. See Numerical Methods-Under Relaxation for numerical
details of how under-relaxation is applied.
The user scalar equations use an inertial under relaxation scheme and the default values are 0.2.
Increasing this value applies more under-relaxation and therefore adds stability to the solution at
the cost of slower convergence.
The default values for all of the under relaxation settings will often be sufficient. In some cases,
these settings will have to be changed, usually by increasing the amount of under relaxation that
is applied although if the solution of the scalar equation is relatively simple, smaller values may
be used to increase the convergence rate. There are no general rules for these settings and only
experience can be a guide.
User Scalar Module
Implementation-Model Setup and Solution-Solver Control-Variable Limits
Settings for minimum and maximum allowed variable values are in the Limits region. CFD-ACE+
will ensure that the value of any variable will always remain within these limits by clamping the
value.
User Scalar Module
Implementation-Model Setup and Solution-Output
There are no settings under the Output tab that affect the User Scalar Module. See Control
Panel-Output Options for details. All scalars and the associated diffusivity coefficients are output
by default.
Printed Output
181
CFD-ACE_V2009.0_Modules_Manual_Part1
Under the Print tab on the Solution Control page, select the printed information to be written to
the text based output file (modelname.out). Activating the User Scalar Module allows output of a
scalar flux summary in addition to the general printed output options. See Control Panel-Printed
Output for details on the general printed output options including boundary condition integral
output and monitor point output).
The scalar flux summary will provide a tabulated list of the integrated scalar flux (scalar unit-kg/s)
through each flow boundary (inlets, outlets, interfaces, etc.).
Graphical Output
Under the Graphics tab, you can select the variables to output to the graphics file
(modelname.DTF). These variables will then be available for visualization and analysis in CFD-
VIEW. Activating the User Scalar Module allows output of the variables listed:
Scalar Module Graphical Output
Variable Units
Density kg/m
3
Scalar Values scalar units
Scalar
Diffusivity
kg/m-s (for passive or general
scalar)
m
2
/s (for poisson scalar)
User Scalar Module
Implementation-Post Processing
CFD-VIEW can post-process the solutions. When you activate the User Scalar Module, the scalar
fields can be seen with surface contours and analyzed through the use of point and line probes. A
complete list of post processing variables available as a result of using the Scalar Module is
shown in the table.
Post Processing Variables
Variable Description Units
D_ScalarName Scalar Diffusion Coefficient kg/m-s
ScalarName Scalar Name -
The scalar flux summary written to the output file (modelname.out) is often used to determine
quantitative results. The scalar flux summary can also be used to judge the convergence of the
simulation. Due to the law of conservation of flux, the summation of all scalar flux into and out of
the computational domain should be zero (unless scalar sources or sinks are present). In the
simulation a summation of exactly zero is almost impossible, but you should see a summation
that is several orders of magnitude below the total scalar flux inflow.
182
User Scalar Module
183
User Scalar Module
Frequently Asked Questions
How do I fix the value of my user scalar at a boundary?
Set the generalized boundary condition coefficients to:
a = 0, b = 1, c = desired value.
How do I fix the flux of my user scalar at a boundary?
Set the generalized boundary condition coefficients to:
a = 1, b = 0, c = desired flux.
User Scalar Module
References
Versteeg, H.K. and Malasekera, W., 1995, An Introduction to Computational Fluid Dynamics."
John Wiley & Sons Inc, New York, pp24.
Radiation Module
Radiation Module
Introduction
The Radiation Module enables you to solve radiation problems. Electromagnetic radiation is
emitted by all substances due to the changes in the internal molecular and atomic energy states.
The wavelength of electromagnetic radiation ranges from very long radio waves to very short
cosmic rays. The visible light is in a narrow range from 0.4 - 0.7 m and thermal radiation is in the
infrared range. One important difference between radiation and other modes of heat transfer is
that radiation does not require a medium as a carrier of energy. Also, for conductive and
convective modes of heat transfer, the energy transfer is a function of the temperature difference
between the substances. On the other hand, the radiant energy emitted by a substance is a
function of the fourth power of the absolute temperature. Thus, the radiative heat transfer
becomes dominant at high temperatures.
Radiation heat transfer is very important in semiconductor applications. Basic models for radiative
heat transfer, like surface-to-surface, can be solved fairly easily. However, the more complex
problems for semiconductor applications that involve participating media, specular radiation, and
thin film growth require much more complex methods such as the Discrete Ordinates Method
(DOM) and the Monte Carlo method. CFD-ACE+ supports all of these methods. You can opt for
one of the methods based on considerations of computational speed and accuracy. The
Radiation Module includes:
- Radiation-Applications
- Radiation-Features
- Radiation-Theory
- Radiation-Limitations
- Radiation-Implementation
- Radiation-Frequently Asked Questions
- Radiation-References
Radiation Module
Applications
Rapid Thermal Processing and Rapid Thermal Chemical Vapor Deposition are two important
applications of radiation heat transfer in semiconductor systems. Radiative heat transfer is used
to heat the wafers to enhance deposition rates in many chemical vapor deposition (CVD)
systems. The Radiation Module has automotive applications in climate control and underhood
cooling.
The Radiation Module can:
- Obtain surface temperatures of individual and stacked wafers
- Be used as a design tool to evaluate wafer temperatures and prevent damage to the
wafers during the manufacturing process
- Evaluate the change in growth rates of thin films with and without the effects of radiation
heating
184
Radiation Module
Radiation Module
Features
The Radiation Module has the following features:
- Surface-to-Surface
- Discrete Ordinate Method (with gray or non-gray properties)
- Three Monte-Carlo Methods
- P1 Method
Radiative heat transfer problems can be solved by using one of the above mentioned methods.
Even complex problems can be handled using this capability. Heat transfer through translucent
solids and interference by thin films are notable examples of the use of this module to simulate
complex problems.
Radiation-Theory
Radiation Module
Theory-Blackbody Radiation
A blackbody is a perfect emitter and absorber of radiation. Using quantum mechanical
arguments, it has been shown by Planck and later verified by experiments that the spectral
distribution of emissive power of a blackbody is given by (Azzam and Bashara, 1977):
(6-1)
where:
(6-2)
where:
h =
Plancks constant (6.6260755E-34
Jsec)
k =
Boltzmanns constant (1.380658E-23
J/K).
is the wavelength of radiation, T is the absolute temperature and c is the speed of light. The
above equation is independent of the nature of the material emitting radiation. The figure below
shows the blackbody emissive power as a function of wavelength for different absolute
temperatures. Two important observations can be made from this figure: (1) the energy emitted at
all wavelengths increases with temperature; (2) the peak spectral emissive power shifts toward a
smaller wavelength as the temperature increases. Wien derived a relationship for wavelength at
which maximum emissive power occurs, given by
185
CFD-ACE_V2009.0_Modules_Manual_Part1
(6-3)
which is called the Weins displacement law. Integrating equation 6-1 over all the wavelengths
results in the Stefan-Boltzmann law given by
(6-4)
where o is the Stefan-Boltzmann constant (5.669e-8 W/m
2
K
4
).
Spectral Emissive Power of a Blackbody at Different Temperatures (Siegel and Howell)
The Plancks spectral distribution gives the maximum intensity of radiation that any body can emit
in a vacuum at a given wavelength and temperature. The energy emitted in a wavelength band
required for the non-gray calculation is obtained by calculating the area under the Plancks curve.
The fractional energy emitted in a wavelength band can be obtained analytically using a series
approximation developed by Chang and Rhee:
186
Radiation Module
(6-5)
where:
(6-6)
Radiation Module
Theory-Radiation Properties
All real substances do not absorb or emit as blackbodies. The emissive power of an arbitrary
surface at temperature T to the hemispherical region above it is given by:
(6-7)
where c is the (hemispherical) emissivity of the surface which varies between 0 and 1. The
emissivity is in general a function of the material, condition of the surface (rough or polished), the
wavelength of the radiation and the temperature of the surface.
The monochromatic emissive power of a surface is given by:
(6-8)
where c