SurfPhase.h Source File#
SurfPhase.h
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Header file for class ThermoPhase, the base class for phases with thermodynamic properties,...
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
A simple thermodynamic model for a surface phase, assuming an ideal solution model.
Definition SurfPhase.h:98
double molarVolume() const override
Since interface phases have no volume, this returns 0.0.
Definition SurfPhase.h:208
void getStandardChemPotentials(double *mu0) const override
Get the array of chemical potentials at unit activity for the species at their standard states at the...
Definition SurfPhase.cpp:97
void getPureGibbs(double *g) const override
Get the Gibbs functions for the standard state of the species at the current T and P of the solution.
Definition SurfPhase.cpp:128
double enthalpy_mole() const override
Return the Molar Enthalpy. Units: J/kmol.
Definition SurfPhase.cpp:28
void setSiteDensity(double n0)
Set the site density of the surface phase (kmol m-2)
Definition SurfPhase.cpp:204
double logStandardConc(size_t k=0) const override
Natural logarithm of the standard concentration of the kth species.
Definition SurfPhase.cpp:123
void setState(const AnyMap &state) override
Set the state using an AnyMap containing any combination of properties supported by the thermodynamic...
Definition SurfPhase.cpp:286
void getPartialMolarEnthalpies(double *hbar) const override
Returns an array of partial molar enthalpies for the species in the mixture.
Definition SurfPhase.cpp:64
void getChemPotentials(double *mu) const override
Get the species chemical potentials. Units: J/kmol.
Definition SurfPhase.cpp:103
bool isCompressible() const override
Return whether phase represents a compressible substance.
Definition SurfPhase.h:113
void getEntropy_R(double *sr) const override
Get the array of nondimensional Entropy functions for the standard state species at the current T and...
Definition SurfPhase.cpp:146
vector< double > m_logsize
vector storing the log of the size of each species.
Definition SurfPhase.h:342
void getCp_R(double *cpr) const override
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the cu...
Definition SurfPhase.cpp:152
void getParameters(AnyMap &phaseNode) const override
Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using ...
Definition SurfPhase.cpp:328
string type() const override
String indicating the thermodynamic model implemented.
Definition SurfPhase.h:109
void initThermo() override
Initialize the ThermoPhase object after all species have been set up.
Definition SurfPhase.cpp:319
void getActivityConcentrations(double *c) const override
Return a vector of activity concentrations for each species.
Definition SurfPhase.cpp:113
double size(size_t k) const
Returns the number of sites occupied by one molecule of species k.
Definition SurfPhase.h:221
void setPressure(double p) override
Set the internally stored pressure (Pa) at constant temperature and composition.
Definition SurfPhase.h:247
vector< double > m_h0
Temporary storage for the reference state enthalpies.
Definition SurfPhase.h:323
void getPartialMolarVolumes(double *vbar) const override
Return an array of partial molar volumes for the species in the mixture.
Definition SurfPhase.cpp:92
double cv_mole() const override
Molar heat capacity at constant volume. Units: J/kmol/K.
Definition SurfPhase.cpp:59
void setCoverages(const double *theta)
Set the surface site fractions to a specified state.
Definition SurfPhase.cpp:215
vector< double > m_cp0
Temporary storage for the reference state heat capacities.
Definition SurfPhase.h:329
vector< double > m_speciesSize
Vector of species sizes (number of sites occupied). length m_kk.
Definition SurfPhase.h:314
void getEnthalpy_RT(double *hrt) const override
Get the nondimensional Enthalpy functions for the species at their standard states at the current T a...
Definition SurfPhase.cpp:140
void getEntropy_R_ref(double *er) const override
Returns the vector of nondimensional entropies of the reference state at the current temperature of t...
Definition SurfPhase.cpp:175
void getGibbs_RT(double *grt) const override
Get the nondimensional Gibbs functions for the species in their standard states at the current T and ...
Definition SurfPhase.cpp:134
double intEnergy_mole() const override
Return the Molar Internal Energy. Units: J/kmol.
Definition SurfPhase.cpp:37
double entropy_mole() const override
Return the Molar Entropy. Units: J/kmol-K.
Definition SurfPhase.cpp:42
void _updateThermo(bool force=false) const
Update the species reference state thermodynamic functions.
Definition SurfPhase.cpp:303
void getCp_R_ref(double *cprt) const override
Returns the vector of nondimensional constant pressure heat capacities of the reference state at the ...
Definition SurfPhase.cpp:180
void getStandardVolumes(double *vol) const override
Get the molar volumes of the species standard states at the current T and P of the solution.
Definition SurfPhase.cpp:158
void setCoveragesNoNorm(const double *theta)
Set the surface site fractions to a specified state.
Definition SurfPhase.cpp:231
void getCoverages(double *theta) const
Return a vector of surface coverages.
Definition SurfPhase.cpp:249
double cp_mole() const override
Molar heat capacity at constant pressure. Units: J/kmol/K.
Definition SurfPhase.cpp:53
void getPartialMolarCp(double *cpbar) const override
Return an array of partial molar heat capacities for the species in the mixture.
Definition SurfPhase.cpp:82
void compositionChanged() override
Apply changes to the state which are needed after the composition changes.
Definition SurfPhase.cpp:297
double standardConcentration(size_t k=0) const override
Return the standard concentration for the kth species.
Definition SurfPhase.cpp:118
vector< double > m_mu0
Temporary storage for the reference state Gibbs energies.
Definition SurfPhase.h:332
bool addSpecies(shared_ptr< Species > spec) override
Add a Species to this Phase.
Definition SurfPhase.cpp:185
void setCoveragesByName(const string &cov)
Set the coverages from a string of colon-separated name:value pairs.
Definition SurfPhase.cpp:263
void getGibbs_RT_ref(double *grt) const override
Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temper...
Definition SurfPhase.cpp:165
void getPartialMolarEntropies(double *sbar) const override
Returns an array of partial molar entropies of the species in the solution.
Definition SurfPhase.cpp:72
void getEnthalpy_RT_ref(double *hrt) const override
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of ...
Definition SurfPhase.cpp:170
Base class for a phase with thermodynamic properties.
Definition ThermoPhase.h:390
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