An adsorption condition has been added for species mass fraction. This
models a surface on which one or more species deposit at a rate
proportional to the quantity of that specie present. The property that
the rate is assumed proportional to can be chosen to be mass fraction,
mole fraction, molar concentration, or partial pressure.
Example specification in 0/CH4, 0/O2, etc...:
<patchName>
{
type adsorptionMassFraction;
property molarConcentration;
c 1e-3; // <-- Transfer coefficient
value $internalField;
}
"c" is the constant of proportionality between the property value and
the mass transfer rate. If a specie does not adsorb, this should be set
to zero, or be omitted entirely.
This condition must be supplied for all species, and corresponding
specie transfer boundary conditions must also be applied to velocity and
temperature.
Example specification in 0/U and 0/T:
<patchName>
{
type specieTransferVelocity;
value $internalField;
}
<patchName>
{
type specieTransferTemperature;
value $internalField;
}
In addition, the semi-permeable baffle conditions have been refactored
to share functionality with the new adsorption conditions. They can now
also be used with the species-transfer temperature condition, which
corrects an energy error that was present previously. The parameter
"input" has been renamed "property", consistently with the adsorption
entries listed above. Molar concentration has also been added as an
option for the property driving the transfer, so the available controls
are the same as for adsorption.
Example specification in 0/CH4, 0/O2, etc...:
<patchName>
{
type semiPermeableBaffleMassFraction;
samplePatch <neighbourPatchName>;
property molarConcentration;
c 1e-3; // <-- Transfer coefficient
value $internalField;
}
<neighbourPatchName>
{
type semiPermeableBaffleMassFraction;
samplePatch <patchName>;
property molarConcentration;
c 1e-3; // <-- Transfer coefficient
value $internalField;
}
Velocity and temperature conditions should be set in the same way as for
adsorption.
In order for the temperature condition to function satisfactorily and
not introduce unphysical variations in temperature as a result of the
linearisation to an energy boundary condition, two new base classes for
temperature conditions which explicitly set the parameters of either
gradient or mixed energy conditions have been added. The mixed condition
forms the base of the specieTransferTemperature condition.
As a result of its generalisation, the library has been renamed from
"libsemiPermeableBaffle.so" to "libspecieTransfer.so".
This part of the name is unnecessary, as it is clear from context that
the name refers to a reaction. The selector has been made backwards
compatible so that old names will still read successfuly.
Reaction names are now consistently camel-cased for readability. Most
names have not been affected because the reaction rate name is a proper
noun and is therefore already capitalised (e.g., Arrhenius, Janev,
Landau, etc ...). Reactions that have been affected are as follows.
Old name New name
irreversibleinfiniteReaction irreversibleInfiniteReaction
irreversiblepowerSeriesReaction irreversiblePowerSeriesReaction
irreversiblethirdBodyArrheniusReaction irreversibleThirdBodyArrheniusReaction
nonEquilibriumReversibleinfiniteReaction nonEquilibriumReversibleInfiniteReaction
nonEquilibriumReversiblethirdBodyArrheniusReaction nonEquilibriumReversibleThirdBodyArrheniusReaction
reversibleinfiniteReaction reversibleInfiniteReaction
reversiblepowerSeriesReaction reversiblePowerSeriesReaction
reversiblethirdBodyArrheniusReaction reversibleThirdBodyArrheniusReaction
irreversiblefluxLimitedLangmuirHinshelwoodReaction irreversibleFluxLimitedLangmuirHinshelwoodReaction
irreversiblesurfaceArrheniusReaction irreversibleSurfaceArrheniusReaction
reversiblesurfaceArrheniusReaction reversibleSurfaceArrheniusReaction
solidChemistryModel is not implemented in a general way but specialised to form
the basis of the highly specific pyrolysis mode. The handling of reactions is
hard-coded for forward reactions only, the Jacobian was present but incomplete
so any ODE solvers requiring the Jacobian would either fail, diverge or produce
incorrect results. It is not clear if many or any parts of the
solidChemistryModel are correct, in particular there is no handling for the
solid surface area per unit volume. After a lot of refactoring work it has
become clear that solidChemistryModel needs a complete rewrite and can benefit
from all the recent development work done on the now more general
StandardChemistryModel.
kappa is now obtained from the fluidThermo for laminar regions, the turbulence
model for turbulent regions and the solidThermo for solid regions. The "lookup"
option previously supported allowed for energy-temperature inconsistent and
incorrect specification of kappa and was not used. Without this incorrect
option there is now no need to specify a kappaMethod thus significantly
simplifying the use boundary conditions derived from temperatureCoupledBase.
Now that the reaction system is separated from the mixture thermodynamics it is
possible to rationalise singleStepCombustion so that it instantiates a single
reaction as it should. This simplifies the code, maintenance and the user
interface not that the combustionProperties file contains a single reaction
rather than a list.
This allows much greater flexibility in the instantiation of reaction system
which may in general depend on fields other than the thermodynamic state. This
also simplifies mixture thermodynamics removing the need for the reactingMixture
and the instantiation of all the thermodynamic package combinations depending on
it.
which are now read directly from the thermophysicalProperties dictionary for
consistency with non-reacting mixture thermodynamics. The species thermo and
reactions lists can still be in separate files if convenient and included into
the thermophysicalProperties file using the standard dictionary #include.
This formalises the flexible and extensible OpenFOAM thermodynamics and reaction
format as the direct input to OpenFOAM solvers. The CHEMKIN format is still
supported by first converting to the OpenFOAM format using the chemkinToFoam
utility.
For example in the combustion/coldEngineFoam/freePiston/0/p field the
internalField entry may be obtained from the include/caseSettings dictionary
using either a relative path:
internalField uniform $include/caseSettings!internalField/p;
or an absolute path:
internalField uniform ${$FOAM_CASE/0/include/caseSettings!internalField/p};
in which recursive substitution using ${...} is applied to expand the $FOAM_CASE
environment variable.
The radiation modelling library has been moved out of
thermophysicalProperties into the top-level source directory. Radiation
is a process, not a property, and belongs alongside turbulence,
combustion, etc...
The namespaces used within the radiation library have been made
consistent with the rest of the code. Selectable sub-models are in
namespaces named after their base classes. Some models have been
renamed remove the base type from the suffix, as this is unnecessary.
These renames are:
Old name: New name:
binaryAbsorptionEmission binary
cloudAbsorptionEmission cloud
constantAbsorptionEmission constant
greyMeanAbsorptionEmission greyMean/greyMeanCombustion
greyMeanSolidAbsorptionEmission greyMeanSolid
wideBandAbsorptionEmission wideBand/wideBandCombustion
cloudScatter cloud
constantScatter constant
mixtureFractionSoot mixtureFraction
Some absorption-emission models have been split into versions which do
and don't use the heat release rate. The version that does has been
given the post-fix "Combustion" and has been moved into the
combustionModels library. This removes the dependence on a registered
Qdot field, and makes the models compatible with the recent removal of
that field from the combustion solvers.
This allows coefficients of the constantAbsorptionEmission and
constantScatter to be entered as pure numbers, with the name and
dimensions set automatically, rather than having to specify them
manually.
The Qdot field has been removed from all reacting solvers, in favour of
computing on the fly whenever it is needed. It can still be generated
for post-processing purposes by means of the Qdot function object. This
change reduces code duplication and storage for all modified solvers.
The Qdot function object has been applied to a number of tutorials in
order to retain the existing output.
A fix to Qdot has also been applied for multi-phase cases.
Added headers to all reactions files to prevent warnings in paraview.
Added references for known mechanisms. Removed unused reaction and
thermophysical property files.
Now for transient simulations "Final" solver settings are required for ALL
equations providing consistency between the solution of velocity, energy,
composition and radiation properties.
However "Final" relaxation factors are no longer required for fields or
equations and if not present the standard value for the variable will be
applied. Given that relaxation factors other than 1 are rarely required for
transient runs and hence the same for all iterations including the final one
this approach provide simpler input while still providing the flexibility to
specify a different value for the final iteration if required. For steady cases
it is usual to execute just 1 outer iteration per time-step for which the
standard relaxation factors are appropriate, and if more than one iteration is
executed it is common to use the same factors for both. In the unlikely event
of requiring different relaxation factors for the final iteration this is still
possible to specify via the now optional "Final" specification.
to simplify reacting case setup.
Tutorials
tutorials/combustion/chemFoam/ic8h18_TDAC
tutorials/combustion/reactingFoam/RAS/SandiaD_LTS
tutorials/combustion/reactingFoam/laminar/counterFlowFlame2DLTS_GRI_TDAC
tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI_TDAC
updated to benefit from the new configuration files.
Patch contributed by Francesco Contino
The semiPermeableBaffleMassFraction boundary condition can now calculate
the mass flux as proportional to the difference in mole fraction or
partial pressure. A mass fraction difference driven transfer is also
still possible. An additional keyword, "input" has been added which is
used to select the variable used to calculate the transfer. An example
specification is as follows:
baffle
{
type semiPermeableBaffleMassFraction;
samplePatch membranePipe;
c 0.1;
input massFraction;
value uniform 0;
}
In order to facilitate this, a "W" method to get the molar mass on a
patch has been added to the thermodynamics. To avoid name-clashes,
methods that generate per-species molar masses have been renamed "Wi".
This work was supported by Georg Skillas, at Evonik
The sampled sets have been renamed in a more explicit and consistent
manner, and two new ones have also been added. The available sets are as
follows:
arcUniform: Uniform samples along an arc. Replaces "circle", and
adds the ability to sample along only a part of the circle's
circumference. Example:
{
type arcUniform;
centre (0.95 0 0.25);
normal (1 0 0);
radial (0 0 0.25);
startAngle -1.57079633;
endAngle 0.52359878;
nPoints 200;
axis x;
}
boundaryPoints: Specified point samples associated with a subset of
the boundary. Replaces "patchCloud". Example:
{
type boundaryPoints;
patches (inlet1 inlet2);
points ((0 -0.05 0.05) (0 -0.05 0.1) (0 -0.05 0.15));
maxDistance 0.01;
axis x;
}
boundaryRandom: Random samples within a subset of the boundary.
Replaces "patchSeed", but changes the behaviour to be entirely
random. It does not seed the boundary face centres first. Example:
{
type boundaryRandom;
patches (inlet1 inlet2);
nPoints 1000;
axis x;
}
boxUniform: Uniform grid of samples within a axis-aligned box.
Replaces "array". Example:
{
type boxUniform;
box (0.95 0 0.25) (1.2 0.25 0.5);
nPoints (2 4 6);
axis x;
}
circleRandom: Random samples within a circle. New. Example:
{
type circleRandom;
centre (0.95 0 0.25);
normal (1 0 0);
radius 0.25;
nPoints 200;
axis x;
}
lineFace: Face-intersections along a line. Replaces "face". Example:
{
type lineFace;
start (0.6 0.6 0.5);
end (0.6 -0.3 -0.1);
axis x;
}
lineCell: Cell-samples along a line at the mid-points in-between
face-intersections. Replaces "midPoint". Example:
{
type lineCell;
start (0.5 0.6 0.5);
end (0.5 -0.3 -0.1);
axis x;
}
lineCellFace: Combination of "lineFace" and "lineCell". Replaces
"midPointAndFace". Example:
{
type lineCellFace;
start (0.55 0.6 0.5);
end (0.55 -0.3 -0.1);
axis x;
}
lineUniform: Uniform samples along a line. Replaces "uniform".
Example:
{
type lineUniform;
start (0.65 0.3 0.3);
end (0.65 -0.3 -0.1);
nPoints 200;
axis x;
}
points: Specified points. Replaces "cloud" when the ordered flag is
false, and "polyLine" when the ordered flag is true. Example:
{
type points;
points ((0 -0.05 0.05) (0 -0.05 0.1) (0 -0.05 0.15));
ordered yes;
axis x;
}
sphereRandom: Random samples within a sphere. New. Example:
{
type sphereRandom;
centre (0.95 0 0.25);
radius 0.25;
nPoints 200;
axis x;
}
triSurfaceMesh: Samples from all the points of a triSurfaceMesh.
Replaces "triSurfaceMeshPointSet". Example:
{
type triSurfaceMesh;
surface "surface.stl";
axis x;
}
The headers have also had documentation added. Example usage and a
description of the control parameters now exists for all sets.
In addition, a number of the algorithms which generate the sets have
been refactored or rewritten. This was done either to take advantage of
the recent changes to random number generation, or to remove ad-hoc
fixes that were made unnecessary by the barycentric tracking algorithm.
including third-body and pressure dependent derivatives, and derivative of the
temperature term. The complete Jacobian is more robust than the incomplete and
partially approximate form used previously and improves the efficiency of the
stiff ODE solvers which rely on the Jacobian.
Reaction rate evaluation moved from the chemistryModel to specie library to
simplfy support for alternative reaction rate expressions and associated
Jacobian terms.
Temperature clipping included in the Reaction class. This is inactive by default
but for most cases it is advised to provide temperature limits (high and
low). These are provided in the foamChemistryFile with the keywords Thigh and
Tlow. When using chemkinToFoam these values are set to the limits of the Janaf
thermodynamic data. With the new Jacobian this temperature clipping has proved
very beneficial for stability and for some cases essential.
Improvement of the TDAC MRU list better integrated in add and grow functions.
To get the most out of this significant development it is important to re-tune
the ODE integration tolerances, in particular the absTol in the odeCoeffs
sub-dictionary of the chemistryProperties dictionary:
odeCoeffs
{
solver seulex;
absTol 1e-12;
relTol 0.01;
}
Typically absTol can now be set to 1e-8 and relTol to 0.1 except for ignition
time problems, and with theses settings the integration is still robust but for
many cases a lot faster than previously.
Code development and integration undertaken by
Francesco Contino
Henry G. Weller, CFD Direct
runApplication isn't needed for foamDictionary as it doesn't log
anything of consequence. Using runApplication leads to false unconfirmed
completion warnings in the test loop as foamDictionary does not generate
an end statement.
Now if a <field> file does not exist first the compressed <field>.gz file is
searched for and if that also does not exist the <field>.orig file is searched
for.
This simplifies case setup and run scripts as now setField for example can read
the <field>.orig file directly and generate the <field> file from it which is
then read by the solver. Additionally the cleanCase function used by
foamCleanCase and the Allclean scripts automatically removed <field> files if
there is a corresponding <field>.orig file. So now there is no need for the
Allrun scripts to copy <field>.orig files into <field> or for the Allclean
scripts to explicitly remove them.
