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
Function1 has been generalised in order to provide functionality
previously provided by some near-duplicate pieces of code.
The interpolationTable and tableReader classes have been removed and
their usage cases replaced by Function1. The interfaces to Function1,
Table and TableFile has been improved for the purpose of using it
internally; i.e., without user input.
Some boundary conditions, fvOptions and function objects which
previously used interpolationTable or other low-level interpolation
classes directly have been changed to use Function1 instead. These
changes may not be backwards compatible. See header documentation for
details.
In addition, the timeVaryingUniformFixedValue boundary condition has
been removed as its functionality is duplicated entirely by
uniformFixedValuePointPatchField.
Mass transfer rates now have a more comprehensive naming convention.
"dmdt" means a bulk/mixture transfer, whilst "dmidt" is for a
specie-specific transfer. "dmdt" implies a transfer into a phase, whilst
"dmdtf" means a transfer across an interface. Tables or lists of
transfers are denoted by pluralising the name with the suffix "s"; e.g.,
"dmdtfs". All registered mass transfer rate fields have names which
include the name of the sub-model or phase system which generated them.
The phaseTransfer models have been changed so that the mixture and the
specie-specific mass transfers are independent. This simplifies the
naming convention required for registering the resulting mass transfers
and reduces the amount of logic necessary in the phase system.
The inheritance pattern of the alphat wall functions has been altered so
that the code and parameters relating to phase change are reused, and so
that the base (the Jayatilleke wall function) more closely resembles the
library implementation. This should make it easier to remove it when the
library function is generalised enough to use it directly.
The phaseSystem::zero*Field construction functions have been removed as
their behaviour regarding registration was not clear, and in most
instances of their usage the GeometriField<...>::New methods are
similarly convenient.
This change extends phaseTransferModel and PhaseTransferPhaseSystem to
allow non-uniform specie transfer between phases.
A reactionDriven phaseTransfer model is added which represents change of
selected species from one phase to another due to a reaction occurring
within one of the phases.
Following the change, the reactionDriven nucleation models and the
phaseChange drift models in populationBalanceModel have been updated to
use the new functionality in PhaseTransferPhaseSystem. The
PopulationBalancePhaseSystem has been simplified significantly as a
result.
The functionality is demonstrated by a tutorial case simulating the
vapour phase synthesis of titania by titanium tetrachloride oxidation
where both nucleation and surface reactions models are active at the
same time.
Patch contributed by VTT Technical Research Centre of Finland Ltd and
Institute of Fluid Dynamics, Helmholtz-Zentrum Dresden - Rossendorf (HZDR).
All multi-specie solvers function on the assumption that the
mass-diffusivities of the different species are the same. A consequence
of this is that the diffusivities of energy and mass must be the same,
otherwise mass diffusivity results in unphysical temperature
fluctuations. This change enforces this requirement across all
multi-species solvers.
For the same reason, the turbulent Schmidt number has been removed from
the multi-component phase model in reactingEulerFoam. In order to obey
physical constraints this Schmidt number had to be exactly the same as
the Prandtl number. This condition is now enforced by the solver, rather
than relying on the input being correct.
Interface composition models are now specified in
constant/phaseProperties like so:
interfaceComposition.gas
(
(gas and water)
{
// ...
}
(gas and oil)
{
// ...
}
);
interfaceComposition.water
(
(water and gas)
{
// ...
}
// ...
);
// ...
I.e., the models associated with diffusive transfer within a phase
"<phase>" are specified in the list "interfaceComposition.<phase>".
Within the list, models are specified in unordered phase pairs
corresponding to the interface.
This replaces a system where models were specified in a single
interfaceComposition list, with the ordered pair entry "(<phase1> in
<phase2>)" meaning transfer within phase1 at the interface with phase2.
This ordered pair syntax is otherwise used for distinguishing between
continuous and dispersed phases. This dual meaning was considered
counter-intuitive. The new entries also more closely resemble the
associated two-resistance heat and mass transfer model specifications.
There are now many types of mass transfer, so massTransfer is now too
generic a term for what these models do. These models generate a
diffusivity which when multiplied by a concentration difference results
in mass transfer, hence the new name.
This change is not backwards compatible. Cases running the interface
composition system will need "massTransfer" entries renamed to
"diffusiveMassTransfer".
The new optional entry alphap is the as phase fraction below which bubble
generated turbulence is included. The default is 1 for backward compatibility.
The purpose of this limiter is to avoid spurious turbulence generation at and
around the interface where bubbles are not present.
Description
Reciprocal polynomial equation of state for liquids and solids
\f[
1/\rho = C_0 + C_1 T + C_2 T^2 - C_3 p - C_4 p T
\f]
This polynomial for the reciprocal of the density provides a much better fit
than the equivalent polynomial for the density and has the advantage that it
support coefficient mixing to support liquid and solid mixtures in an
efficient manner.
Usage
\table
Property | Description
C | Density polynomial coefficients
\endtable
Example of the specification of the equation of state for pure water:
\verbatim
equationOfState
{
C (0.001278 -2.1055e-06 3.9689e-09 4.3772e-13 -2.0225e-16);
}
\endverbatim
Note: This fit is based on the small amount of data which is freely
available for the range 20-65degC and 1-100bar.
This equation of state is a much better fit for water and other liquids than
perfectFluid and in general polynomials for the reciprocal of the density
converge much faster than polynomials of the density. Currently rPolynomial is
quadratic in the temperature and linear in the pressure which is sufficient for
modest ranges of pressure typically encountered in CFD but could be extended to
higher order in pressure and/temperature if necessary. The other huge advantage
in formulating the equation of state in terms of the reciprocal of the density
is that coefficient mixing is simple.
Given these advantages over the perfectFluid equation of state the libraries and
tutorial cases have all been updated to us rPolynomial rather than perfectFluid
for liquids and water in particular.
This change adds representation of the shape of a dispersed phase. A
layer has been added to model the relationship between the
characteristic volume of a sizeGroup and its physical diameter.
Previously this relationship was represented by a constant form factor.
Currently, two shape models are available:
- spherical
- fractal (for modelling fractal agglomerates)
The latter introduces the average surface area to volume ratio, kappa,
of the entities in a size group as a secondary field-dependent internal
variable to the population balance equation, which makes the population
balance approach "quasi-"bivariate. From kappa and a constant mass
fractal dimension, a collisional diameter can be derived which affects
the coagulation rates computed by the following models:
- ballisticCollisions
- brownianCollisions
- DahnekeInterpolation
- turbulentShear
The fractal shape modelling also takes into account the effect of sintering
of primary particles on the surface area of the aggregate.
Further additions/changes:
- Time scale filtering for handling large drag and heat transfer
coefficients occurring for particles in the nanometre range
- Aerosol drag model based on Stokes drag with a Knudsen number based
correction (Cunningham correction)
- Reaction driven nucleation
- A complete redesign of the sizeDistribution functionObject
The functionality is demonstrated by a tutorial case simulating the
vapour phase synthesis of titania by titanium tetrachloride oxidation.
Patch contributed by Institute of Fluid Dynamics, Helmholtz-Zentrum Dresden -
Rossendorf (HZDR) and VTT Technical Research Centre of Finland Ltd.
All reactingEulerFoam wall boiling tutorials have been replaced with
cases that are more representative of real applications.
The wall boiling tutorials for reactingTwoPhaseEulerFoam are:
RAS/wallBoiling:
Axi-symmetric wall boiling case with constant bubble diameter
RAS/wallBoilingPolyDisperse:
As wallBoiling, but with a homogenous class method population
balance for modelling the bubble diameters
RAS/wallBoilingIATE:
As wallBoiling, but with an interfacial area transport equation
for modelling the bubble diameters
The wall boiling tutorials for reactingMultiphaseEulerFoam are:
RAS/wallBoilingPolydisperseTwoGroups:
As wallBoiling, but with an inhomogenous class method population
balance for modelling the bubble diameters
Patch contributed by Juho Peltola, VTT.
Added new reaction rate fluxLimitedLangmuirHinshelwoodReactionRate which is a
variant of the standard LangmuirHinshelwoodReactionRate but with a surface flux
limiter dependent on the surface area per unit volume Av which can be supplied
either as a uniform value or a field name which is looked-up from the region
database (objectRegistry).
Description
Langmuir-Hinshelwood reaction rate for gaseous reactions on surfaces
including the optional flux limiter of Waletzko and Schmidt.
References:
\verbatim
Hinshelwood, C.N. (1940).
The Kinetics of Chemical Change.
Oxford Clarendon Press
Waletzko, N., & Schmidt, L. D. (1988).
Modeling catalytic gauze reactors: HCN synthesis.
AIChE journal, 34(7), 1146-1156.
\endverbatim
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.
Added limiters for the phase temperatures to prevent divergence, and
monitors to report the minimum and maximum values. Removed the
setTimeStep functionObject as the temperature limiters make this
unnecessary. Dereased the number of energy correctors and set a higher
Courant number limit to reduce the execution-time of the case.
Patch contributed by Juho Peltola, VTT.
Refactored the function for scaling the size group volume fractions to
better handle situations in which their sum drifts away from unity.
Scaling is now turned on by default, and can be turned off in the
solution dictionary for the population balance.
Additional revision and renaming of *Polydisperse tutorials
Patch contributed by Institute of Fluid Dynamics,
Helmholtz-Zentrum Dresden - Rossendorf (HZDR)
This fix also required a generalization of the corresponding base class,
which allows the user to specify the number of daughter particles per
breakup event separately.
Patch contributed by Institute of Fluid Dynamics,
Helmholtz-Zentrum Dresden - Rossendorf (HZDR)
The keyword which selects how the subset over which the function
operates is generated has been renamed to "selectionMode", to make it
more consistent with other parts of the OpenFOAM (e.g., fvOptions). It
can still take the value "all" or "cellZone". A cell zone is now
specified with a "cellZone", again for consistency.
Error messaging has also been overhauled.
Patch contributed by Institute of Fluid Dynamics,
Helmholtz-Zentrum Dresden - Rossendorf (HZDR)
A number of improvements have been made to the population balance phase
change drift model.
- The model now checks the ordering of the phase pairs and changes the
sign of the drift rate accordingly.
- The phase change mass flux and weights are calculated for each
velocity group, so the drift rate and phase change mass flux should be
consistent for each velocity group.
- By default the phase change mass flux is distributed between the size
groups based on the interfacial area of each group. For backward
compatibility number weighting can be enabled with a new
"numberWeighted" option.
The model now requires the user to provide a list of phase pairs in the
usual parenthesised form, rather than using the name. For example:
phaseChange
{
pairs ((gas and liquid));
}
Patch contributed by Juho Peltola, VTT.
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.
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 avoid the need to evaluate departure functions and simplify evaluation of the
temperature. In general it makes more sense to use and e/Cv based
thermodynamics when solving for internal energy rather than h/Cp and have
convert between the energy forms.
All related tutorials and test cases have also been updated.
The LBend was set to run for 2 s, but at about 1.95 s the packed region
builds up to the inlet and the simulation diverges. The end time has
been reduced to 1.9 s so that this does not occur.
