To simplify maintenance and further development of chemistry solution the
standardChemistryModel and TDACChemistryModel have been merged into the single
chemistryModel class. Now the TDAC mechanism reduction and tabulation
components can be individually selected or set to "none" or the corresponding
entries in the chemistryProperties dictionary omitted to switch them off thus
reproducing the behaviour of the standardChemistryModel.
For example the following chemistryProperties includes TDAC:
#includeEtc "caseDicts/solvers/chemistry/TDAC/chemistryProperties.cfg"
chemistryType
{
solver ode;
}
chemistry on;
initialChemicalTimeStep 1e-7;
odeCoeffs
{
solver seulex;
absTol 1e-8;
relTol 1e-1;
}
reduction
{
tolerance 1e-4;
}
tabulation
{
tolerance 3e-3;
}
#include "reactionsGRI"
and to run without TDAC the following is sufficient:
chemistryType
{
solver ode;
}
chemistry on;
initialChemicalTimeStep 1e-7;
odeCoeffs
{
solver seulex;
absTol 1e-8;
relTol 1e-1;
}
#include "reactionsGRI"
or the "reduction" and "tabulation" entries can be disabled explicitly:
#includeEtc "caseDicts/solvers/chemistry/TDAC/chemistryProperties.cfg"
chemistryType
{
solver ode;
}
chemistry on;
initialChemicalTimeStep 1e-7;
odeCoeffs
{
solver seulex;
absTol 1e-8;
relTol 1e-1;
}
reduction
{
method none;
tolerance 1e-4;
}
tabulation
{
method none;
tolerance 3e-3;
}
#include "reactionsGRI"
to provide a single consistent code and user interface to the specification of
physical properties in both single-phase and multi-phase solvers. This redesign
simplifies usage and reduces code duplication in run-time selectable solver
options such as 'functionObjects' and 'fvModels'.
* physicalProperties
Single abstract base-class for all fluid and solid physical property classes.
Physical properties for a single fluid or solid within a region are now read
from the 'constant/<region>/physicalProperties' dictionary.
Physical properties for a phase fluid or solid within a region are now read
from the 'constant/<region>/physicalProperties.<phase>' dictionary.
This replaces the previous inconsistent naming convention of
'transportProperties' for incompressible solvers and
'thermophysicalProperties' for compressible solvers.
Backward-compatibility is provided by the solvers reading
'thermophysicalProperties' or 'transportProperties' if the
'physicalProperties' dictionary does not exist.
* phaseProperties
All multi-phase solvers (VoF and Euler-Euler) now read the list of phases and
interfacial models and coefficients from the
'constant/<region>/phaseProperties' dictionary.
Backward-compatibility is provided by the solvers reading
'thermophysicalProperties' or 'transportProperties' if the 'phaseProperties'
dictionary does not exist. For incompressible VoF solvers the
'transportProperties' is automatically upgraded to 'phaseProperties' and the
two 'physicalProperties.<phase>' dictionary for the phase properties.
* viscosity
Abstract base-class (interface) for all fluids.
Having a single interface for the viscosity of all types of fluids facilitated
a substantial simplification of the 'momentumTransport' library, avoiding the
need for a layer of templating and providing total consistency between
incompressible/compressible and single-phase/multi-phase laminar, RAS and LES
momentum transport models. This allows the generalised Newtonian viscosity
models to be used in the same form within laminar as well as RAS and LES
momentum transport closures in any solver. Strain-rate dependent viscosity
modelling is particularly useful with low-Reynolds number turbulence closures
for non-Newtonian fluids where the effect of bulk shear near the walls on the
viscosity is a dominant effect. Within this framework it would also be
possible to implement generalised Newtonian models dependent on turbulent as
well as mean strain-rate if suitable model formulations are available.
* visosityModel
Run-time selectable Newtonian viscosity model for incompressible fluids
providing the 'viscosity' interface for 'momentumTransport' models.
Currently a 'constant' Newtonian viscosity model is provided but the structure
supports more complex functions of time, space and fields registered to the
region database.
Strain-rate dependent non-Newtonian viscosity models have been removed from
this level and handled in a more general way within the 'momentumTransport'
library, see section 'viscosity' above.
The 'constant' viscosity model is selected in the 'physicalProperties'
dictionary by
viscosityModel constant;
which is equivalent to the previous entry in the 'transportProperties'
dictionary
transportModel Newtonian;
but backward-compatibility is provided for both the keyword and model
type.
* thermophysicalModels
To avoid propagating the unnecessary constructors from 'dictionary' into the
new 'physicalProperties' abstract base-class this entire structure has been
removed from the 'thermophysicalModels' library. The only use for this
constructor was in 'thermalBaffle' which now reads the 'physicalProperties'
dictionary from the baffle region directory which is far simpler and more
consistent and significantly reduces the amount of constructor code in the
'thermophysicalModels' library.
* compressibleInterFoam
The creation of the 'viscosity' interface for the 'momentumTransport' models
allows the complex 'twoPhaseMixtureThermo' derived from 'rhoThermo' to be
replaced with the much simpler 'compressibleTwoPhaseMixture' derived from the
'viscosity' interface, avoiding the myriad of unused thermodynamic functions
required by 'rhoThermo' to be defined for the mixture.
Same for 'compressibleMultiphaseMixture' in 'compressibleMultiphaseInterFoam'.
This is a significant improvement in code and input consistency, simplifying
maintenance and further development as well as enhancing usability.
Henry G. Weller
CFD Direct Ltd.
The FOAM file format has not changed from version 2.0 in many years and so there
is no longer a need for the 'version' entry in the FoamFile header to be
required and to reduce unnecessary clutter it is now optional, defaulting to the
current file format 2.0.
Properties have been removed that are set in the standard TDAC ".cfg"
file, and ".orig" files have been used to better ensure that cleanCase
restores the original state. Sandia has also had it's TDAC parameters
slightly tweaked for stability.
The "initialSet" and "fuelSpecies" settings for chemistry reduction
methods now have to be formatted as lists, rather than dictionaries.
This is so that the settings in the TDAC configuration files can be
overridden in a case without the dictionaries being merged.
and renamed defaultSpecie as its mass fraction is derived from the sum of the
mass fractions of all other species and it need not be inert but must be present
everywhere, e.g. N2 in air/fuel combustion which can be involved in the
production of NOx.
The previous name inertSpecie in thermophysicalProperties is supported for
backward compatibility.
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.
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
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
using a run-time selectable preconditioner
References:
Van der Vorst, H. A. (1992).
Bi-CGSTAB: A fast and smoothly converging variant of Bi-CG
for the solution of nonsymmetric linear systems.
SIAM Journal on scientific and Statistical Computing, 13(2), 631-644.
Barrett, R., Berry, M. W., Chan, T. F., Demmel, J., Donato, J.,
Dongarra, J., Eijkhout, V., Pozo, R., Romine, C. & Van der Vorst, H.
(1994).
Templates for the solution of linear systems:
building blocks for iterative methods
(Vol. 43). Siam.
See also: https://en.wikipedia.org/wiki/Biconjugate_gradient_stabilized_method
Tests have shown that PBiCGStab with the DILU preconditioner is more
robust, reliable and shows faster convergence (~2x) than PBiCG with
DILU, in particular in parallel where PBiCG occasionally diverges.
This remarkable improvement over PBiCG prompted the update of all
tutorial cases currently using PBiCG to use PBiCGStab instead. If any
issues arise with this update please report on Mantis: http://bugs.openfoam.org
Provides efficient integration of complex laminar reaction chemistry,
combining the advantages of automatic dynamic specie and reaction
reduction with ISAT (in situ adaptive tabulation). The advantages grow
as the complexity of the chemistry increases.
References:
Contino, F., Jeanmart, H., Lucchini, T., & D’Errico, G. (2011).
Coupling of in situ adaptive tabulation and dynamic adaptive chemistry:
An effective method for solving combustion in engine simulations.
Proceedings of the Combustion Institute, 33(2), 3057-3064.
Contino, F., Lucchini, T., D'Errico, G., Duynslaegher, C.,
Dias, V., & Jeanmart, H. (2012).
Simulations of advanced combustion modes using detailed chemistry
combined with tabulation and mechanism reduction techniques.
SAE International Journal of Engines,
5(2012-01-0145), 185-196.
Contino, F., Foucher, F., Dagaut, P., Lucchini, T., D’Errico, G., &
Mounaïm-Rousselle, C. (2013).
Experimental and numerical analysis of nitric oxide effect on the
ignition of iso-octane in a single cylinder HCCI engine.
Combustion and Flame, 160(8), 1476-1483.
Contino, F., Masurier, J. B., Foucher, F., Lucchini, T., D’Errico, G., &
Dagaut, P. (2014).
CFD simulations using the TDAC method to model iso-octane combustion
for a large range of ozone seeding and temperature conditions
in a single cylinder HCCI engine.
Fuel, 137, 179-184.
Two tutorial cases are currently provided:
+ tutorials/combustion/chemFoam/ic8h18_TDAC
+ tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI_TDAC
the first of which clearly demonstrates the advantage of dynamic
adaptive chemistry providing ~10x speedup,
the second demonstrates ISAT on the modest complex GRI mechanisms for
methane combustion, providing a speedup of ~4x.
More tutorials demonstrating TDAC on more complex mechanisms and cases
will be provided soon in addition to documentation for the operation and
settings of TDAC. Also further updates to the TDAC code to improve
consistency and integration with the rest of OpenFOAM and further
optimize operation can be expected.
Original code providing all algorithms for chemistry reduction and
tabulation contributed by Francesco Contino, Tommaso Lucchini, Gianluca
D’Errico, Hervé Jeanmart, Nicolas Bourgeois and Stéphane Backaert.
Implementation updated, optimized and integrated into OpenFOAM-dev by
Henry G. Weller, CFD Direct Ltd with the help of Francesco Contino.
RunFunctions: Added "isTest()" argument parsing function
tutorials: Updated Allrun scripts to propagate the "-test" option
tutorials: Removed the lower Alltest scripts and updated the Allrun to
use the "isTest()" function to handle test-specific operation
