Moved temperature fits polynomials for viscosity, conductivity,
diffusivity from TransportParams to GasTransportParams.
Defined mixing model enumeration for liquid species-species
interactions in LiquidTransportParams
enum LiquidTranMixingModel {
LTR_MIXMODEL_NOTSET=-1,
LTR_MIXMODEL_SOLVENT,
LTR_MIXMODEL_MOLEFRACS,
LTR_MIXMODEL_MASSFRACS,
LTR_MIXMODEL_LOG_MOLEFRACS,
LTR_PAIRWISE_INTERACTIONS
};
Removed species Arrhenius parameters from LiquidTransportParams.
These are now held in LiquidTransportData obejcts which are stored as
a vector in LiquidTransportParams
In LiquidTransportData, the hydrodynamic radius now holds coefficients
for temperature dependent models instead of just a constant value.
Also changed enumeration for polynomial from LTR_MODEL_COEFF to
LTR_MODEL_POLY.
TransportFactory::setupLiquidTransport:
Removed "transport_database" argument since this can equally well be
pulled from thermo object also passed. The "transport_databse" is now
called species_database (since it holds the vector of species nodes.
The method getLiquidTransportData is renamed to
getLiquidSpeciesTransportData to reflect the fact that it just parses
the species node parts of the transport data.
A new XML_Node, called phase_database and corresponding to the phase,
is defined. If this has a child "transport" node, this node is passed
to the new method.
void TransportFactory::getLiquidInteractionsTransportData(
const XML_Node &transportNode,
XML_Node& log,
const std::vector<std::string>& names,
LiquidTransportParams& tr);
This method, largely unfilled, will parse models for species-species
interactions in the liquid phase.
TransportFactory::getLiquidSpeciesTransportData
Largely minor changes to the parsing of the species transport
properties, but allow all temperature dependence models for
hydrodynamic radius just for generality.
LiquidTransportData objects are now pushed directly onto
LiquidTransportParams instead of filling members of
LiquidTransportParams. Removed most of the unit conversion and will
rely largely on the parser unit conversions. Need to be careful
here, especially with the hydrodynamic radius which will likely be
given in Angstroms and not meters.
Added some comments plus members
+ DenseMatrix visc_Eij;
+ DenseMatrix visc_Sij;
These members are not populated in any way at this point. A message
to this effect is written in
TransportFactory::getLiquidTransportData.
LiquidTransport.h LiquidTransport.cpp
Changed the types of viscosity models from
const int LVISC_CONSTANT = 0;
- const int LVISC_WILKES = 1;
- const int LVISC_MIXTUREAVG = 2;
to
const int LVISC_CONSTANT = 0;
+ const int LVISC_INTERACTION = 1;
+ const int LVISC_AVG_ENERGIES = 2;
These are not yet implemented.
Added members
+ DenseMatrix m_visc_Eij;
+ DenseMatrix m_visc_Sij;
+ vector_fp m_hydrodynamic_radius;
+ vector_fp m_visc_logA; //logarithm of coefficient
Removed unneeded members:
- vector_fp m_eps;
- doublereal m_sqrt_t;
- doublereal m_t14;
- doublereal m_t32;
- doublereal m_sqrt_kbt;
Changed the name of m_cond to m_condSpecies in agreement with the
m_viscSpecies pattern.
Implemented some code in LiquidTransport::viscosity() to compute the
molecular interactions relevant to mixture viscosity, BUT none of the
required parameters or flags are implemented at this point.
Removed a number of variables relevant only to the gas-phase transport
coefficient models. These include the following:
- vector_fp m_cond;
- vector_fp m_polytempvec;
- vector<vector_fp> m_condcoeffs;
- std::vector<vector_fp> viscCoeffsVector_;
- vector_fp m_sqvisc;
- vector_fp viscSpecies_;
- DenseMatrix m_wratkj1;
- DenseMatrix m_phi;
- DenseMatrix m_wratjk;
Removed much code related to these variables.
Added a number of variables relevant to the liquid-phase transport
models including:
+ vector_fp m_condSpecies;
+ vector_fp m_viscSpecies;
+ vector_fp m_visc_A;
+ vector_fp m_visc_n;
+ vector_fp m_visc_Tact;
+ vector_fp m_thermCond_A;
+ vector_fp m_thermCond_n;
+ vector_fp m_thermCond_Tact;
Changed some of the relevant comments to
pertain to the liquid-phase models.
Added compatibility for sundials 2.4 along the 1.8.0 branch. I'll
add it to the main trunk as well shortly. This hasn't been fully tested
except for the cxx_examples problem.
gas-phase transport, we needed to pass the GasTransportParams rather
than TransportParams.
We made new methods to initialize liquid transport including
TransportFactory::setupLiquidTransport()
TransportFactory::initLiquidTransport()
TransportFactory::getLiquidTransportData()
Added new struct LiquidTransportData.
Added getArrhenius method copied from kinetics directory to parse
Arrhenius form XML.
of the same name holds core components including the thermo object,
XML nodes, species names and molecular weights.
A derived class GasTransportParams holds
kinetic-theory-of-gases-related parameters.
LiquidTransportParams in LiquidTransportParams.h now derives from
TransportParams class. Removed kinetic-theory-of-gases-related
parameters.
class LiquidTransportParams;
Changed the init(TransportParams& tr) method to
initLiquid( LiquidTransportParams& tr )
Removed a number of gas-related transport parameters from the
init/initLiquid() method including m_poly, m_diam, m_eps, m_alpha
In AqueousTransport.cpp there was a method to return a struct to a
GasTransportData. This now returns LiquidTransportData struct, but is
not yet working.
In LiquidTransport.cpp removed all references to m_polytempvec, a
vector of 5 entries of the form
- m_polytempvec[0] = 1.0;
- m_polytempvec[1] = m_logt;
- m_polytempvec[2] = m_logt*m_logt;
- m_polytempvec[3] = m_logt*m_logt*m_logt;
- m_polytempvec[4] = m_logt*m_logt*m_logt*m_logt;
We might want these back soon. This allowed up to comment out the
code in the methods that evaluate the temperature dependence of the
viscosity, thermal conductivity and diffusivity using polynomials in
these variables. --This line, and those below, will be ignored--
M AqueousTransport.h
M LiquidTransport.h
M AqueousTransport.cpp
M LiquidTransport.cpp
const doublereal* grad_T,
int ldx,
const doublereal* grad_X,
int ldf,
const doublereal* grad_Phi,
doublereal* fluxes)
after passing electrostatic potentialgradient as well as the rest of
the gradients.
Added initGas( GasTransportParams& tr ) and
initLiquid( LiquidTransportParams& tr ) because of the different
TranportParams subclasses. There might be a better way to do this.
