Added a built-in type to handle electrons in metals that
follow the SHE convention.
Took out electrodeElectron, since it was hidden and not used.
MetalSHEelectrons have a standard concentration of 1, instead
of the previous treatment where SHE electrons had a standard
concentration equal to the concentration of an ideal gas.
There were two changes:
Additions to support some reversible reactions which have fractional
stoichiometries. These were not allowed previously. However, if
the species with fractional stoichiometries are in single-species
phases, this is ok, and actually necessary for some solid-phase
reactions.
Removed comments from DEBUG_MODE about about too high or low an activation
for electrode reactions.
The function getActivityConcentration in the HMWSoln object had
a bug in it that caused it to be incompatible with standardConcentration
and getActivities(). This meant that the ROP in kinetics managers
for this object was being calculated incorrectly.
phase eos type. We've not had this until now.
The idea here is to have a 1 to 1 mapping between an
eosType int and a string, which can be used for writing output.
This mainly involved fixing the copy and assignment operators
for the IonsFromNeutralVPSSTP operator.
Added docs for PDSS_SSVol
Turned on keyword substitution
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
