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Cantera
3.1.0a1
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Cantera
3.1.0a1
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A thermodynamic model for a coverage-dependent surface phase, applying surface species lateral interaction correction factors to the ideal surface phase properties. More...
#include <CoverageDependentSurfPhase.h>
A thermodynamic model for a coverage-dependent surface phase, applying surface species lateral interaction correction factors to the ideal surface phase properties.
The ideal surface phase assumes no lateral interaction among surface species. This coverage-dependent surface phase allows adding lateral interaction correction terms to the ideal surface phase (SurfPhase) thermodynamic properties so that more accurate surface species thermochemistry can be achieved.
At a low-coverage limit, a surface species thermochemistry is the same as that of ideal surface species since there are no adsorbates in the vicinity to cause lateral interaction. Therefore, it is logical to set ideal surface species properties as the low-coverage limit and add lateral interaction terms to them as excess properties. Accordingly, standard state coverage-dependent enthalpy, entropy, and heat capacity of a surface species \( k \) can be formulated as follows.
\[ h_k^o(T,\theta) = \underbrace{h_k^{o,ideal}(T) + \int_{298}^{T}c_{p,k}^{o,ideal}(T)dT}_{\text{low-coverage limit}} + \underbrace{h_k^{o,cov}(T,\theta) + \int_{298}^{T}c_{p,k}^{o,cov}(T,\theta)dT}_{\text{coverage dependence}} \]
\[ s_k^o(T,\theta) = \underbrace{s_k^{o,ideal}(T) + \int_{298}^{T}\frac{c_{p,k}^{o,ideal}(T)}{T}dT}_{\text{low-coverage limit}} + \underbrace{s_k^{o,cov}(T,\theta) + \int_{298}^{T}\frac{c_{p,k}^{o,cov}(T,\theta)}{T}dT}_{\text{coverage dependence}} \]
\[ c_{p,k}^o(T,\theta) = \underbrace{c_{p,k}^{o,ideal}(T)}_{\text{low-coverage limit}} + \underbrace{c_{p,k}^{o,cov}(T,\theta)}_{\text{coverage dependence}} \]
Coverage-dependent correction terms for enthalpy and entropy can be calculated with one of the four algebraic models: linear dependency model, polynomial dependency model, piecewise-linear, and interpolative dependency model. In the dependency model equations, a coverage-dependent correction term is denoted by \( f^{cov} \) where \( f \) can be either enthalpy ( \( h^{cov} \)) or entropy ( \( s^{cov} \)). Because lateral interaction can compose of both self- and cross- interactions, the total correction term of species \( k \) is a sum of all interacting species \( j \) which can include itself. Coefficients \( c^{(1)}_{k,j}-c^{(6)}_{k,j} \) are user-provided parameters that can be given in a input yaml.
Linear dependency model:
\[ f^{cov}_k(\theta) = \sum_j c^{(1)}_{k,j} \theta_j \]
Polynomial dependency model:
\[ f^{cov}_k(\theta) = \sum_j \left[c^{(1)}_{k,j}\theta_j + c^{(2)}_{k,j}\theta_j^2 + c^{(3)}_{k,j}\theta_j^3 + c^{(4)}_{k,j}\theta_j^4\right] \]
Piecewise-linear dependency model:
\[ f^{cov}_k(\theta) = \sum_j \left\{ \begin{array}{ll} c^{(5)}_{k,j}\theta_j & \text{, } \theta_j \leq \theta^\text{change}_{k,j} \\ \left[c^{(6)}_{k,j}(\theta_j - \theta^\text{change}_{k,j}) + (c^{(5)}_{k,j}\theta^\text{change}_{k,j})\right] & \text{, } \theta_j > \theta^\text{change}_{k,j} \\ \end{array} \right. \]
Interpolative dependency model:
\[ f^{cov}_k(\theta) = \sum_j \left[\frac{f^{cov}_k(\theta^{higher}_j) - f^{cov}_k(\theta^{lower}_j)} {\theta^{higher}_j - \theta^{lower}_j}(\theta_j - \theta^{lower}_j) + f^{cov}_k (\theta^{lower}_j)\right] \\ \text{where } \theta^{lower}_j \leq \theta_j < \theta^{higher}_j \]
Coverage-dependent heat capacity is calculated using an equation with a quadratic dependence on coverages and a logarithmic dependence on temperature. Temperature is nondimensionalized with a reference temperature of 1 K. The coverage-dependent heat capacity of species \( k \) is a sum of all quantities dependent on coverage of species \( j \). Coefficients \( c^{(a)}_{k,j} \text{ and } c^{(b)}_{k,j} \) are user-provided parameters that can be given in an input yaml.
Coverage-dependent heat capacity model:
\[ c^{cov}_{p,k}(\theta) = \sum_j \left(c^{(a)}_{k,j} \ln\left(\frac{T}{1\text{ K}}\right) + c^{(b)}_{k,j}\right) \theta_j^2 \]
Definition at line 126 of file CoverageDependentSurfPhase.h.
Classes | |
| struct | HeatCapacityDependency |
| A struct to store sets of parameters used in coverage-dependent heat capacity calculations by a log-quadratic equation in CoverageDependentSurfPhase. More... | |
| struct | InterpolativeDependency |
| A struct to store sets of parameters used in coverage-dependent enthalpy and entropy calculations by a interpolative equation or a piecewise-linear equation in CoverageDependentSurfPhase. More... | |
| struct | PolynomialDependency |
| A struct to store sets of parameters used in coverage-dependent enthalpy and entropy calculations by a polynomial equation or a linear equation in CoverageDependentSurfPhase. More... | |
Public Member Functions | |
| CoverageDependentSurfPhase (const string &infile="", const string &id="") | |
| Construct and initialize a CoverageDependentSurfPhase ThermoPhase object directly from an ASCII input file. More... | |
| string | type () const override |
| String indicating the thermodynamic model implemented. More... | |
| void | addInterpolativeDependency (const InterpolativeDependency &int_deps) |
| Add interpolative coverage dependence parameters for a species. More... | |
| void | initThermo () override |
| Initialize the ThermoPhase object after all species have been set up. More... | |
| bool | addSpecies (shared_ptr< Species > spec) override |
| Add a Species to this Phase. More... | |
| void | getParameters (AnyMap &phaseNode) const override |
| Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function. More... | |
| void | getSpeciesParameters (const string &name, AnyMap &speciesNode) const override |
| Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase. More... | |
Methods calculating reference state thermodynamic properties | |
Reference state properties are evaluated at \( T \text{ and } \theta^{ref} \). With coverage fixed at a reference value, reference state properties are effectively only dependent on temperature. | |
| void | getEnthalpy_RT_ref (double *hrt) const override |
| Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| void | getEntropy_R_ref (double *sr) const override |
| Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More... | |
| void | getCp_R_ref (double *cpr) const override |
| Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species. More... | |
| void | getGibbs_RT_ref (double *grt) const override |
| Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
Methods calculating standard state thermodynamic properties | |
Standard state properties are evaluated at \( T \text{ and } \theta \), and thus are dependent both on temperature and coverage. | |
| void | getEnthalpy_RT (double *hrt) const override |
| Get the nondimensionalized standard state enthalpy vector. More... | |
| void | getEntropy_R (double *sr) const override |
| Get the nondimensionalized standard state entropy vector. More... | |
| void | getCp_R (double *cpr) const override |
| Get the nondimensionalized standard state heat capacity vector. More... | |
| void | getGibbs_RT (double *grt) const override |
| Get the nondimensionalized standard state gibbs free energy vector. More... | |
| void | getPureGibbs (double *g) const override |
| Get the standard state gibbs free energy vector. Units: J/kmol. More... | |
| void | getStandardChemPotentials (double *mu0) const override |
| Get the standard state chemical potential vector. Units: J/kmol. More... | |
Methods calculating partial molar thermodynamic properties | |
Partial molar properties are evaluated at \( T \text{ and } \theta \), and thus are dependent both on temperature and coverage. | |
| void | getPartialMolarEnthalpies (double *hbar) const override |
| Get the partial molar enthalpy vector. Units: J/kmol. More... | |
| void | getPartialMolarEntropies (double *sbar) const override |
| Get the partial molar entropy vector. Units: J/kmol/K. More... | |
| void | getPartialMolarCp (double *cpbar) const override |
| Get the partial molar heat capacity vector. Units: J/kmol/K. More... | |
| void | getChemPotentials (double *mu) const override |
| Get the chemical potential vector. Units: J/kmol. More... | |
Methods calculating Phase thermodynamic properties | |
Phase properties are evaluated at \( T \text{ and } \theta \), and thus are dependent both on temperature and coverage. | |
| double | enthalpy_mole () const override |
| Return the solution's molar enthalpy. Units: J/kmol. More... | |
| double | entropy_mole () const override |
| Return the solution's molar entropy. Units: J/kmol/K. More... | |
| double | cp_mole () const override |
| Return the solution's molar heat capacity. Units: J/kmol/K. More... | |
 Public Member Functions inherited from SurfPhase | |
| SurfPhase (const string &infile="", const string &id="") | |
| Construct and initialize a SurfPhase ThermoPhase object directly from an input file. More... | |
| string | type () const override |
| String indicating the thermodynamic model implemented. More... | |
| bool | isCompressible () const override |
| Return whether phase represents a compressible substance. More... | |
| double | enthalpy_mole () const override |
| Return the Molar Enthalpy. Units: J/kmol. More... | |
| double | intEnergy_mole () const override |
| Return the Molar Internal Energy. Units: J/kmol. More... | |
| double | entropy_mole () const override |
| Return the Molar Entropy. Units: J/kmol-K. More... | |
| double | cp_mole () const override |
| Molar heat capacity at constant pressure. Units: J/kmol/K. More... | |
| double | cv_mole () const override |
| Molar heat capacity at constant volume. Units: J/kmol/K. More... | |
| void | getChemPotentials (double *mu) const override |
| Get the species chemical potentials. Units: J/kmol. More... | |
| void | getPartialMolarEnthalpies (double *hbar) const override |
| Returns an array of partial molar enthalpies for the species in the mixture. More... | |
| void | getPartialMolarEntropies (double *sbar) const override |
| Returns an array of partial molar entropies of the species in the solution. More... | |
| void | getPartialMolarCp (double *cpbar) const override |
| Return an array of partial molar heat capacities for the species in the mixture. More... | |
| void | getPartialMolarVolumes (double *vbar) const override |
| Return an array of partial molar volumes for the species in the mixture. More... | |
| void | getStandardChemPotentials (double *mu0) const override |
| Get the array of chemical potentials at unit activity for the species at their standard states at the current T and P of the solution. More... | |
| void | getActivityConcentrations (double *c) const override |
| Return a vector of activity concentrations for each species. More... | |
| double | standardConcentration (size_t k=0) const override |
| Return the standard concentration for the kth species. More... | |
| double | logStandardConc (size_t k=0) const override |
| Natural logarithm of the standard concentration of the kth species. More... | |
| void | initThermo () override |
| Initialize the ThermoPhase object after all species have been set up. More... | |
| void | getParameters (AnyMap &phaseNode) const override |
| Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function. More... | |
| bool | addSpecies (shared_ptr< Species > spec) override |
| Add a Species to this Phase. More... | |
| double | molarVolume () const override |
| Since interface phases have no volume, this returns 0.0. More... | |
| double | siteDensity () const |
| Returns the site density. More... | |
| double | size (size_t k) const |
| Returns the number of sites occupied by one molecule of species k. More... | |
| void | setSiteDensity (double n0) |
| Set the site density of the surface phase (kmol m-2) More... | |
| void | getGibbs_RT (double *grt) const override |
| Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More... | |
| void | getEnthalpy_RT (double *hrt) const override |
| Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More... | |
| void | getEntropy_R (double *sr) const override |
| Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More... | |
| void | getCp_R (double *cpr) const override |
| Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More... | |
| void | getStandardVolumes (double *vol) const override |
| Get the molar volumes of the species standard states at the current T and P of the solution. More... | |
| double | pressure () const override |
| Return the thermodynamic pressure (Pa). More... | |
| void | setPressure (double p) override |
| Set the internally stored pressure (Pa) at constant temperature and composition. More... | |
| 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. More... | |
| void | getGibbs_RT_ref (double *grt) const override |
| Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| void | getEnthalpy_RT_ref (double *hrt) const override |
| Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| void | getEntropy_R_ref (double *er) const override |
| Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species. More... | |
| void | getCp_R_ref (double *cprt) const override |
| Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species. More... | |
| void | setCoverages (const double *theta) |
| Set the surface site fractions to a specified state. More... | |
| void | setCoveragesNoNorm (const double *theta) |
| Set the surface site fractions to a specified state. More... | |
| void | setCoveragesByName (const string &cov) |
| Set the coverages from a string of colon-separated name:value pairs. More... | |
| void | setCoveragesByName (const Composition &cov) |
| Set the coverages from a map of name:value pairs. More... | |
| void | getCoverages (double *theta) const |
| Return a vector of surface coverages. More... | |
| void | setState (const AnyMap &state) override |
| Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model. More... | |
| Public Member Functions inherited from ThermoPhase | |
| ThermoPhase ()=default | |
| Constructor. More... | |
| double | RT () const |
| Return the Gas Constant multiplied by the current temperature. More... | |
| double | equivalenceRatio () const |
| Compute the equivalence ratio for the current mixture from available oxygen and required oxygen. More... | |
| string | type () const override |
| String indicating the thermodynamic model implemented. More... | |
| virtual bool | isIdeal () const |
| Boolean indicating whether phase is ideal. More... | |
| virtual string | phaseOfMatter () const |
| String indicating the mechanical phase of the matter in this Phase. More... | |
| virtual double | refPressure () const |
| Returns the reference pressure in Pa. More... | |
| virtual double | minTemp (size_t k=npos) const |
| Minimum temperature for which the thermodynamic data for the species or phase are valid. More... | |
| double | Hf298SS (const size_t k) const |
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More... | |
| virtual void | modifyOneHf298SS (const size_t k, const double Hf298New) |
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More... | |
| virtual void | resetHf298 (const size_t k=npos) |
| Restore the original heat of formation of one or more species. More... | |
| virtual double | maxTemp (size_t k=npos) const |
| Maximum temperature for which the thermodynamic data for the species are valid. More... | |
| bool | chargeNeutralityNecessary () const |
| Returns the chargeNeutralityNecessity boolean. More... | |
| virtual double | gibbs_mole () const |
| Molar Gibbs function. Units: J/kmol. More... | |
| virtual double | isothermalCompressibility () const |
| Returns the isothermal compressibility. Units: 1/Pa. More... | |
| virtual double | thermalExpansionCoeff () const |
| Return the volumetric thermal expansion coefficient. Units: 1/K. More... | |
| virtual double | soundSpeed () const |
| Return the speed of sound. Units: m/s. More... | |
| void | setElectricPotential (double v) |
| Set the electric potential of this phase (V). More... | |
| double | electricPotential () const |
| Returns the electric potential of this phase (V). More... | |
| virtual int | activityConvention () const |
| This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More... | |
| virtual int | standardStateConvention () const |
| This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More... | |
| virtual Units | standardConcentrationUnits () const |
| Returns the units of the "standard concentration" for this phase. More... | |
| virtual void | getActivities (double *a) const |
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More... | |
| virtual void | getActivityCoefficients (double *ac) const |
| Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
| virtual void | getLnActivityCoefficients (double *lnac) const |
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
| void | getElectrochemPotentials (double *mu) const |
| Get the species electrochemical potentials. More... | |
| virtual void | getPartialMolarIntEnergies (double *ubar) const |
| Return an array of partial molar internal energies for the species in the mixture. More... | |
| virtual void | getIntEnergy_RT (double *urt) const |
| Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More... | |
| virtual void | getGibbs_ref (double *g) const |
| Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| virtual void | getIntEnergy_RT_ref (double *urt) const |
| Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More... | |
| virtual void | getStandardVolumes_ref (double *vol) const |
| Get the molar volumes of the species reference states at the current T and P_ref of the solution. More... | |
| double | enthalpy_mass () const |
| Specific enthalpy. Units: J/kg. More... | |
| double | intEnergy_mass () const |
| Specific internal energy. Units: J/kg. More... | |
| double | entropy_mass () const |
| Specific entropy. Units: J/kg/K. More... | |
| double | gibbs_mass () const |
| Specific Gibbs function. Units: J/kg. More... | |
| double | cp_mass () const |
| Specific heat at constant pressure. Units: J/kg/K. More... | |
| double | cv_mass () const |
| Specific heat at constant volume. Units: J/kg/K. More... | |
| virtual void | setState_TPX (double t, double p, const double *x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (double t, double p, const Composition &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (double t, double p, const string &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPY (double t, double p, const double *y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TPY (double t, double p, const Composition &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TPY (double t, double p, const string &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TP (double t, double p) |
| Set the temperature (K) and pressure (Pa) More... | |
| virtual void | setState_HP (double h, double p, double tol=1e-9) |
| Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More... | |
| virtual void | setState_UV (double u, double v, double tol=1e-9) |
| Set the specific internal energy (J/kg) and specific volume (m^3/kg). More... | |
| virtual void | setState_SP (double s, double p, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and pressure (Pa). More... | |
| virtual void | setState_SV (double s, double v, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More... | |
| virtual void | setState_ST (double s, double t, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and temperature (K). More... | |
| virtual void | setState_TV (double t, double v, double tol=1e-9) |
| Set the temperature (K) and specific volume (m^3/kg). More... | |
| virtual void | setState_PV (double p, double v, double tol=1e-9) |
| Set the pressure (Pa) and specific volume (m^3/kg). More... | |
| virtual void | setState_UP (double u, double p, double tol=1e-9) |
| Set the specific internal energy (J/kg) and pressure (Pa). More... | |
| virtual void | setState_VH (double v, double h, double tol=1e-9) |
| Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More... | |
| virtual void | setState_TH (double t, double h, double tol=1e-9) |
| Set the temperature (K) and the specific enthalpy (J/kg) More... | |
| virtual void | setState_SH (double s, double h, double tol=1e-9) |
| Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More... | |
| virtual void | setState_DP (double rho, double p) |
| Set the density (kg/m**3) and pressure (Pa) at constant composition. More... | |
| void | setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
| void | setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
| void | setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel) More... | |
| double | mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const |
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
| double | mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const |
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
| double | mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const |
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions. More... | |
| void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
| void | setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
| void | setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) |
| Set the mixture composition according to the equivalence ratio. More... | |
| double | equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
| double | equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
| double | equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer. More... | |
| double | stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
| double | stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
| double | stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const |
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions. More... | |
| void | equilibrate (const string &XY, const string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0) |
| Equilibrate a ThermoPhase object. More... | |
| virtual void | setToEquilState (const double *mu_RT) |
| This method is used by the ChemEquil equilibrium solver. More... | |
| virtual bool | compatibleWithMultiPhase () const |
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More... | |
| virtual double | critTemperature () const |
| Critical temperature (K). More... | |
| virtual double | critPressure () const |
| Critical pressure (Pa). More... | |
| virtual double | critVolume () const |
| Critical volume (m3/kmol). More... | |
| virtual double | critCompressibility () const |
| Critical compressibility (unitless). More... | |
| virtual double | critDensity () const |
| Critical density (kg/m3). More... | |
| virtual double | satTemperature (double p) const |
| Return the saturation temperature given the pressure. More... | |
| virtual double | satPressure (double t) |
| Return the saturation pressure given the temperature. More... | |
| virtual double | vaporFraction () const |
| Return the fraction of vapor at the current conditions. More... | |
| virtual void | setState_Tsat (double t, double x) |
| Set the state to a saturated system at a particular temperature. More... | |
| virtual void | setState_Psat (double p, double x) |
| Set the state to a saturated system at a particular pressure. More... | |
| void | setState_TPQ (double T, double P, double Q) |
| Set the temperature, pressure, and vapor fraction (quality). More... | |
| bool | addSpecies (shared_ptr< Species > spec) override |
| Add a Species to this Phase. More... | |
| void | modifySpecies (size_t k, shared_ptr< Species > spec) override |
| Modify the thermodynamic data associated with a species. More... | |
| virtual MultiSpeciesThermo & | speciesThermo (int k=-1) |
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More... | |
| virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const |
| void | initThermoFile (const string &inputFile, const string &id) |
| Initialize a ThermoPhase object using an input file. More... | |
| virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap()) |
| Set equation of state parameters from an AnyMap phase description. More... | |
| AnyMap | parameters (bool withInput=true) const |
| Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function. More... | |
| const AnyMap & | input () const |
| Access input data associated with the phase description. More... | |
| AnyMap & | input () |
| void | invalidateCache () override |
| Invalidate any cached values which are normally updated only when a change in state is detected. More... | |
| virtual void | getdlnActCoeffds (const double dTds, const double *const dXds, double *dlnActCoeffds) const |
| Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More... | |
| virtual void | getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const |
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More... | |
| virtual void | getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const |
| Get the array of log species mole number derivatives of the log activity coefficients. More... | |
| virtual void | getdlnActCoeffdlnN (const size_t ld, double *const dlnActCoeffdlnN) |
| Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More... | |
| virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN) |
| virtual string | report (bool show_thermo=true, double threshold=-1e-14) const |
| returns a summary of the state of the phase as a string More... | |
| Public Member Functions inherited from Phase | |
| Phase ()=default | |
| Default constructor. More... | |
| Phase (const Phase &)=delete | |
| Phase & | operator= (const Phase &)=delete |
| virtual bool | isPure () const |
| Return whether phase represents a pure (single species) substance. More... | |
| virtual bool | hasPhaseTransition () const |
| Return whether phase represents a substance with phase transitions. More... | |
| virtual map< string, size_t > | nativeState () const |
| Return a map of properties defining the native state of a substance. More... | |
| string | nativeMode () const |
| Return string acronym representing the native state of a Phase. More... | |
| virtual vector< string > | fullStates () const |
| Return a vector containing full states defining a phase. More... | |
| virtual vector< string > | partialStates () const |
| Return a vector of settable partial property sets within a phase. More... | |
| virtual size_t | stateSize () const |
| Return size of vector defining internal state of the phase. More... | |
| void | saveState (vector< double > &state) const |
| Save the current internal state of the phase. More... | |
| virtual void | saveState (size_t lenstate, double *state) const |
| Write to array 'state' the current internal state. More... | |
| void | restoreState (const vector< double > &state) |
| Restore a state saved on a previous call to saveState. More... | |
| virtual void | restoreState (size_t lenstate, const double *state) |
| Restore the state of the phase from a previously saved state vector. More... | |
| double | molecularWeight (size_t k) const |
Molecular weight of species k. More... | |
| void | getMolecularWeights (double *weights) const |
| Copy the vector of molecular weights into array weights. More... | |
| const vector< double > & | molecularWeights () const |
| Return a const reference to the internal vector of molecular weights. More... | |
| const vector< double > & | inverseMolecularWeights () const |
| Return a const reference to the internal vector of molecular weights. More... | |
| void | getCharges (double *charges) const |
| Copy the vector of species charges into array charges. More... | |
| virtual void | setMolesNoTruncate (const double *const N) |
| Set the state of the object with moles in [kmol]. More... | |
| double | elementalMassFraction (const size_t m) const |
| Elemental mass fraction of element m. More... | |
| double | elementalMoleFraction (const size_t m) const |
| Elemental mole fraction of element m. More... | |
| double | charge (size_t k) const |
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More... | |
| double | chargeDensity () const |
| Charge density [C/m^3]. More... | |
| size_t | nDim () const |
| Returns the number of spatial dimensions (1, 2, or 3) More... | |
| void | setNDim (size_t ndim) |
| Set the number of spatial dimensions (1, 2, or 3). More... | |
| virtual bool | ready () const |
| Returns a bool indicating whether the object is ready for use. More... | |
| int | stateMFNumber () const |
| Return the State Mole Fraction Number. More... | |
| bool | caseSensitiveSpecies () const |
Returns true if case sensitive species names are enforced. More... | |
| void | setCaseSensitiveSpecies (bool cflag=true) |
| Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex. More... | |
| vector< double > | getCompositionFromMap (const Composition &comp) const |
| Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector. More... | |
| void | massFractionsToMoleFractions (const double *Y, double *X) const |
| Converts a mixture composition from mole fractions to mass fractions. More... | |
| void | moleFractionsToMassFractions (const double *X, double *Y) const |
| Converts a mixture composition from mass fractions to mole fractions. More... | |
| string | name () const |
| Return the name of the phase. More... | |
| void | setName (const string &nm) |
| Sets the string name for the phase. More... | |
| string | elementName (size_t m) const |
| Name of the element with index m. More... | |
| size_t | elementIndex (const string &name) const |
| Return the index of element named 'name'. More... | |
| const vector< string > & | elementNames () const |
| Return a read-only reference to the vector of element names. More... | |
| double | atomicWeight (size_t m) const |
| Atomic weight of element m. More... | |
| double | entropyElement298 (size_t m) const |
| Entropy of the element in its standard state at 298 K and 1 bar. More... | |
| int | atomicNumber (size_t m) const |
| Atomic number of element m. More... | |
| int | elementType (size_t m) const |
| Return the element constraint type Possible types include: More... | |
| int | changeElementType (int m, int elem_type) |
| Change the element type of the mth constraint Reassigns an element type. More... | |
| const vector< double > & | atomicWeights () const |
| Return a read-only reference to the vector of atomic weights. More... | |
| size_t | nElements () const |
| Number of elements. More... | |
| void | checkElementIndex (size_t m) const |
| Check that the specified element index is in range. More... | |
| void | checkElementArraySize (size_t mm) const |
| Check that an array size is at least nElements(). More... | |
| double | nAtoms (size_t k, size_t m) const |
Number of atoms of element m in species k. More... | |
| size_t | speciesIndex (const string &name) const |
| Returns the index of a species named 'name' within the Phase object. More... | |
| string | speciesName (size_t k) const |
| Name of the species with index k. More... | |
| const vector< string > & | speciesNames () const |
| Return a const reference to the vector of species names. More... | |
| size_t | nSpecies () const |
| Returns the number of species in the phase. More... | |
| void | checkSpeciesIndex (size_t k) const |
| Check that the specified species index is in range. More... | |
| void | checkSpeciesArraySize (size_t kk) const |
| Check that an array size is at least nSpecies(). More... | |
| void | setMoleFractionsByName (const Composition &xMap) |
| Set the species mole fractions by name. More... | |
| void | setMoleFractionsByName (const string &x) |
| Set the mole fractions of a group of species by name. More... | |
| void | setMassFractionsByName (const Composition &yMap) |
| Set the species mass fractions by name. More... | |
| void | setMassFractionsByName (const string &x) |
| Set the species mass fractions by name. More... | |
| void | setState_TD (double t, double rho) |
| Set the internally stored temperature (K) and density (kg/m^3) More... | |
| Composition | getMoleFractionsByName (double threshold=0.0) const |
| Get the mole fractions by name. More... | |
| double | moleFraction (size_t k) const |
| Return the mole fraction of a single species. More... | |
| double | moleFraction (const string &name) const |
| Return the mole fraction of a single species. More... | |
| Composition | getMassFractionsByName (double threshold=0.0) const |
| Get the mass fractions by name. More... | |
| double | massFraction (size_t k) const |
| Return the mass fraction of a single species. More... | |
| double | massFraction (const string &name) const |
| Return the mass fraction of a single species. More... | |
| void | getMoleFractions (double *const x) const |
| Get the species mole fraction vector. More... | |
| virtual void | setMoleFractions (const double *const x) |
| Set the mole fractions to the specified values. More... | |
| virtual void | setMoleFractions_NoNorm (const double *const x) |
| Set the mole fractions to the specified values without normalizing. More... | |
| void | getMassFractions (double *const y) const |
| Get the species mass fractions. More... | |
| const double * | massFractions () const |
| Return a const pointer to the mass fraction array. More... | |
| virtual void | setMassFractions (const double *const y) |
| Set the mass fractions to the specified values and normalize them. More... | |
| virtual void | setMassFractions_NoNorm (const double *const y) |
| Set the mass fractions to the specified values without normalizing. More... | |
| virtual void | getConcentrations (double *const c) const |
| Get the species concentrations (kmol/m^3). More... | |
| virtual double | concentration (const size_t k) const |
| Concentration of species k. More... | |
| virtual void | setConcentrations (const double *const conc) |
| Set the concentrations to the specified values within the phase. More... | |
| virtual void | setConcentrationsNoNorm (const double *const conc) |
| Set the concentrations without ignoring negative concentrations. More... | |
| double | temperature () const |
| Temperature (K). More... | |
| virtual double | electronTemperature () const |
| Electron Temperature (K) More... | |
| virtual double | density () const |
| Density (kg/m^3). More... | |
| virtual double | molarDensity () const |
| Molar density (kmol/m^3). More... | |
| virtual void | setDensity (const double density_) |
| Set the internally stored density (kg/m^3) of the phase. More... | |
| virtual void | setTemperature (double temp) |
| Set the internally stored temperature of the phase (K). More... | |
| virtual void | setElectronTemperature (double etemp) |
| Set the internally stored electron temperature of the phase (K). More... | |
| double | mean_X (const double *const Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| double | mean_X (const vector< double > &Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| double | meanMolecularWeight () const |
| The mean molecular weight. Units: (kg/kmol) More... | |
| double | sum_xlogx () const |
| Evaluate \( \sum_k X_k \ln X_k \). More... | |
| size_t | addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element. More... | |
| void | addSpeciesAlias (const string &name, const string &alias) |
| Add a species alias (that is, a user-defined alternative species name). More... | |
| virtual vector< string > | findIsomers (const Composition &compMap) const |
| Return a vector with isomers names matching a given composition map. More... | |
| virtual vector< string > | findIsomers (const string &comp) const |
| Return a vector with isomers names matching a given composition string. More... | |
| shared_ptr< Species > | species (const string &name) const |
| Return the Species object for the named species. More... | |
| shared_ptr< Species > | species (size_t k) const |
| Return the Species object for species whose index is k. More... | |
| void | ignoreUndefinedElements () |
| Set behavior when adding a species containing undefined elements to just skip the species. More... | |
| void | addUndefinedElements () |
| Set behavior when adding a species containing undefined elements to add those elements to the phase. More... | |
| void | throwUndefinedElements () |
| Set the behavior when adding a species containing undefined elements to throw an exception. More... | |
Protected Attributes | |
| vector< double > | m_cov |
| Temporary storage for the coverages. More... | |
| vector< double > | m_h_cov |
| Temporary storage for the coverage-dependent enthalpies. More... | |
| vector< double > | m_s_cov |
| Temporary storage for the coverage-dependent entropies. More... | |
| vector< double > | m_cp_cov |
| Temporary storage for the coverage-dependent heat capacities. More... | |
| vector< double > | m_mu_cov |
| Temporary storage for the coverage-dependent chemical potentials. More... | |
| vector< double > | m_enthalpy |
| Temporary storage for the sum of reference state enthalpies and coverage-dependent enthalpies. More... | |
| vector< double > | m_entropy |
| Temporary storage for the sum of reference state entropies and coverage-dependent entropies. More... | |
| vector< double > | m_heatcapacity |
| Temporary storage for the sum of reference state heat capacities and coverage-dependent heat capacities. More... | |
| vector< double > | m_chempot |
| Temporary storage for the sum of reference state chemical potentials and coverage-dependent chemical potentials. More... | |
| vector< PolynomialDependency > | m_PolynomialDependency |
| Array of enthalpy and entropy coverage dependency parameters used in the linear and polynomial dependency equations. More... | |
| vector< InterpolativeDependency > | m_InterpolativeDependency |
| Array of enthalpy and entropy coverage dependency parameters used in the piecewise-linear and interpolative dependency equations. More... | |
| vector< HeatCapacityDependency > | m_HeatCapacityDependency |
| Array of heat capacity coverage dependency parameters. More... | |
| Protected Attributes inherited from SurfPhase | |
| double | m_n0 = 1.0 |
| Surface site density (kmol m-2) More... | |
| vector< double > | m_speciesSize |
| Vector of species sizes (number of sites occupied). length m_kk. More... | |
| double | m_logn0 |
| log of the surface site density More... | |
| double | m_press = OneAtm |
| Current value of the pressure (Pa) More... | |
| vector< double > | m_h0 |
| Temporary storage for the reference state enthalpies. More... | |
| vector< double > | m_s0 |
| Temporary storage for the reference state entropies. More... | |
| vector< double > | m_cp0 |
| Temporary storage for the reference state heat capacities. More... | |
| vector< double > | m_mu0 |
| Temporary storage for the reference state Gibbs energies. More... | |
| vector< double > | m_work |
| Temporary work array. More... | |
| vector< double > | m_logsize |
| vector storing the log of the size of each species. More... | |
| Protected Attributes inherited from ThermoPhase | |
| MultiSpeciesThermo | m_spthermo |
| Pointer to the calculation manager for species reference-state thermodynamic properties. More... | |
| AnyMap | m_input |
| Data supplied via setParameters. More... | |
| double | m_phi = 0.0 |
| Stored value of the electric potential for this phase. Units are Volts. More... | |
| bool | m_chargeNeutralityNecessary = false |
| Boolean indicating whether a charge neutrality condition is a necessity. More... | |
| int | m_ssConvention = cSS_CONVENTION_TEMPERATURE |
| Contains the standard state convention. More... | |
| double | m_tlast = 0.0 |
| last value of the temperature processed by reference state More... | |
| Protected Attributes inherited from Phase | |
| ValueCache | m_cache |
| Cached for saved calculations within each ThermoPhase. More... | |
| size_t | m_kk = 0 |
| Number of species in the phase. More... | |
| size_t | m_ndim = 3 |
| Dimensionality of the phase. More... | |
| vector< double > | m_speciesComp |
| Atomic composition of the species. More... | |
| vector< double > | m_speciesCharge |
| Vector of species charges. length m_kk. More... | |
| map< string, shared_ptr< Species > > | m_species |
| UndefElement::behavior | m_undefinedElementBehavior = UndefElement::add |
| Flag determining behavior when adding species with an undefined element. More... | |
| bool | m_caseSensitiveSpecies = false |
| Flag determining whether case sensitive species names are enforced. More... | |
Private Member Functions | |
| void | _updateCovDepThermo () const |
| Update the species coverage-dependent thermodynamic functions. More... | |
| void | _updateTotalThermo () const |
| Update the total (reference state + coverage-dependent) thermodynamic functions. More... | |
Private Attributes | |
| double | m_theta_ref |
| Storage for the user-defined reference state coverage which has to be greater than 0.0 and less than or equal to 1.0. More... | |
| int | m_stateNumlast |
| Last value of the state number processed. More... | |
Additional Inherited Members | |
| Protected Member Functions inherited from SurfPhase | |
| void | compositionChanged () override |
| Apply changes to the state which are needed after the composition changes. More... | |
| void | _updateThermo (bool force=false) const |
| Update the species reference state thermodynamic functions. More... | |
| Protected Member Functions inherited from Phase | |
| void | assertCompressible (const string &setter) const |
| Ensure that phase is compressible. More... | |
| void | assignDensity (const double density_) |
| Set the internally stored constant density (kg/m^3) of the phase. More... | |
| void | setMolecularWeight (const int k, const double mw) |
| Set the molecular weight of a single species to a given value. More... | |
|
explicit |
Construct and initialize a CoverageDependentSurfPhase ThermoPhase object directly from an ASCII input file.
| infile | name of the input file. If blank, an empty phase will be created. |
| id | name of the phase id in the file. If blank, the first phase in the file is used. |
Definition at line 124 of file CoverageDependentSurfPhase.cpp.
|
inlineoverridevirtual |
String indicating the thermodynamic model implemented.
Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.
Reimplemented from Phase.
Definition at line 223 of file CoverageDependentSurfPhase.h.
| void addInterpolativeDependency | ( | const InterpolativeDependency & | int_deps | ) |
Add interpolative coverage dependence parameters for a species.
| int_deps | list of parameters as an InterpolativeDependency object |
Definition at line 133 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Initialize the ThermoPhase object after all species have been set up.
This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. Derived classes which do override this function should call their parent class's implementation of this function as their last action.
When importing from an AnyMap phase description (or from a YAML file), setupPhase() adds all the species, stores the input data in m_input, and then calls this method to set model parameters from the data stored in m_input.
Reimplemented from ThermoPhase.
Definition at line 157 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Returns true if the species was successfully added, or false if the species was ignored.
Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true (indicating that the species has been added), adjust their array sizes accordingly.
Reimplemented from Phase.
Definition at line 215 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
This does not include user-defined fields available in input().
Reimplemented from ThermoPhase.
Definition at line 232 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.
| name | Name of the species |
| speciesNode | Mapping to be populated with parameters |
Reimplemented from ThermoPhase.
Definition at line 238 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
| hrt | Output vector containing the nondimensional reference state enthalpies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 329 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.
| er | Output vector containing the nondimensional reference state entropies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 335 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.
| cprt | Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk |
Reimplemented from ThermoPhase.
Definition at line 341 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species.
| grt | Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk. |
Reimplemented from ThermoPhase.
Definition at line 323 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the nondimensionalized standard state enthalpy vector.
\[ \frac{h^o_k(T,\theta)}{RT} = \frac{h^{ref}_k(T) + h^{cov}_k(T,\theta) + \int_{298}^{T} c^{cov}_{p,k}(T,\theta)dT}{RT} \]
Reimplemented from ThermoPhase.
Definition at line 347 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the nondimensionalized standard state entropy vector.
\[ \frac{s^o_k(T,\theta)}{R} = \frac{s^{ref}_k(T) + s^{cov}_k(T,\theta) + \int_{298}^{T}\frac{c^{cov}_{p,k}(T,\theta)}{T}dT}{R} - \ln\left(\frac{1}{\theta_{ref}}\right) \]
Reimplemented from ThermoPhase.
Definition at line 353 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the nondimensionalized standard state heat capacity vector.
\[ \frac{c^o_{p,k}(T,\theta)}{RT} = \frac{c^{ref}_{p,k}(T) + c^{cov}_{p,k}(T,\theta)}{RT} \]
Reimplemented from ThermoPhase.
Definition at line 365 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the nondimensionalized standard state gibbs free energy vector.
\[ \frac{g^o_k(T,\theta)}{RT} = \frac{h^o_k(T,\theta)}{RT} + \frac{s^o_k(T,\theta)}{R} \]
Reimplemented from ThermoPhase.
Definition at line 371 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the standard state gibbs free energy vector. Units: J/kmol.
\[ g^o_k(T,\theta) = h^o_k(T,\theta) + Ts^o_k(T,\theta) \]
Reimplemented from ThermoPhase.
Definition at line 383 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the standard state chemical potential vector. Units: J/kmol.
\[ \mu^o_k(T,\theta) = h^o_k(T,\theta) + Ts^o_k(T,\theta) \]
Reimplemented from ThermoPhase.
Definition at line 391 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the partial molar enthalpy vector. Units: J/kmol.
\[ \tilde{h}_k(T,\theta) = h^o_k(T,\theta) \]
Reimplemented from ThermoPhase.
Definition at line 403 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the partial molar entropy vector. Units: J/kmol/K.
\[ \tilde{s}_k(T,\theta) = s^o_k(T,\theta) - R\ln(\theta_k) \]
Reimplemented from ThermoPhase.
Definition at line 409 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the partial molar heat capacity vector. Units: J/kmol/K.
\[ \tilde{c}_{p,k}(T,\theta) = c^o_{p,k}(T,\theta) \]
Reimplemented from ThermoPhase.
Definition at line 418 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Get the chemical potential vector. Units: J/kmol.
\[ \mu_k(T,\theta) = \mu^o_k(T,\theta) + RT\ln(\theta_k) \]
Reimplemented from ThermoPhase.
Definition at line 424 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Return the solution's molar enthalpy. Units: J/kmol.
\[ \hat h(T,\theta) = \sum_k \theta_k \tilde{h}_k(T,\theta) \]
Reimplemented from ThermoPhase.
Definition at line 433 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Return the solution's molar entropy. Units: J/kmol/K.
\[ \hat s(T,\theta) = \sum_k \theta_k \tilde{s}_k(T,\theta) \]
Reimplemented from ThermoPhase.
Definition at line 439 of file CoverageDependentSurfPhase.cpp.
|
overridevirtual |
Return the solution's molar heat capacity. Units: J/kmol/K.
\[ \hat{c_p}(T,\theta) = \sum_k \theta_k \tilde{c_p}_k(T,\theta) \]
Reimplemented from ThermoPhase.
Definition at line 450 of file CoverageDependentSurfPhase.cpp.
|
private |
Update the species coverage-dependent thermodynamic functions.
The coverage-dependent enthalpy and entropy are only re-evaluated if the coverage has changed. The coverage-dependent heat capacity is only re-evaluated if the coverage or temperature has changed.
Definition at line 456 of file CoverageDependentSurfPhase.cpp.
|
private |
Update the total (reference state + coverage-dependent) thermodynamic functions.
Calls subroutines for both ideal species thermodynamic update and coverage-dependent species thermodynamic update.
Definition at line 530 of file CoverageDependentSurfPhase.cpp.
|
mutableprotected |
Temporary storage for the coverages.
Definition at line 381 of file CoverageDependentSurfPhase.h.
|
mutableprotected |
Temporary storage for the coverage-dependent enthalpies.
Definition at line 384 of file CoverageDependentSurfPhase.h.
|
mutableprotected |
Temporary storage for the coverage-dependent entropies.
Definition at line 387 of file CoverageDependentSurfPhase.h.
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mutableprotected |
Temporary storage for the coverage-dependent heat capacities.
Definition at line 390 of file CoverageDependentSurfPhase.h.
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mutableprotected |
Temporary storage for the coverage-dependent chemical potentials.
Definition at line 393 of file CoverageDependentSurfPhase.h.
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mutableprotected |
Temporary storage for the sum of reference state enthalpies and coverage-dependent enthalpies.
Definition at line 397 of file CoverageDependentSurfPhase.h.
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mutableprotected |
Temporary storage for the sum of reference state entropies and coverage-dependent entropies.
Definition at line 401 of file CoverageDependentSurfPhase.h.
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mutableprotected |
Temporary storage for the sum of reference state heat capacities and coverage-dependent heat capacities.
Definition at line 405 of file CoverageDependentSurfPhase.h.
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mutableprotected |
Temporary storage for the sum of reference state chemical potentials and coverage-dependent chemical potentials.
Definition at line 409 of file CoverageDependentSurfPhase.h.
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protected |
Array of enthalpy and entropy coverage dependency parameters used in the linear and polynomial dependency equations.
Definition at line 413 of file CoverageDependentSurfPhase.h.
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protected |
Array of enthalpy and entropy coverage dependency parameters used in the piecewise-linear and interpolative dependency equations.
Definition at line 417 of file CoverageDependentSurfPhase.h.
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protected |
Array of heat capacity coverage dependency parameters.
Definition at line 420 of file CoverageDependentSurfPhase.h.
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private |
Storage for the user-defined reference state coverage which has to be greater than 0.0 and less than or equal to 1.0.
default = 1.0.
Definition at line 425 of file CoverageDependentSurfPhase.h.
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mutableprivate |
Last value of the state number processed.
Definition at line 428 of file CoverageDependentSurfPhase.h.
1.9.1