23 SurfPhase::SurfPhase(doublereal n0):
60 for (
size_t k = 0; k <
m_kk; k++) {
81 for (
size_t k = 0; k <
m_kk; k++) {
89 for (
size_t k = 0; k <
m_kk; k++) {
97 for (
size_t k = 0; k <
m_kk; k++) {
120 for (
size_t k = 0; k <
m_kk; k++) {
144 "Bad value for number of parameter");
182 for (
size_t k = 0; k <
m_kk; k++) {
213 m_cp0.push_back(0.0);
214 m_mu0.push_back(0.0);
230 "Site density must be positive. Got {}", n0);
239 for (
size_t k = 0; k <
m_kk; k++) {
244 "Sum of Coverage fractions is zero or negative");
246 for (
size_t k = 0; k <
m_kk; k++) {
255 for (
size_t k = 0; k <
m_kk; k++) {
264 for (
size_t k = 0; k <
m_kk; k++) {
278 for (
size_t k = 0; k <
m_kk; k++) {
287 "Input coverages are all zero or negative");
295 if (
m_tlast != tnow || force) {
298 for (
size_t k = 0; k <
m_kk; k++) {
310 eosdata.
_require(
"model",
"Surface");
311 doublereal n =
getFloat(eosdata,
"site_density",
"toSI");
336 doublereal n =
getFloat(eosdata,
"site_density",
"toSI");
std::map< std::string, doublereal > compositionMap
Map connecting a string name with a double.
void setCoveragesNoNorm(const doublereal *theta)
Set the surface site fractions to a specified state.
virtual double size(size_t k) const
Returns the number of sites occupied by one molecule of species k.
virtual void getPartialMolarVolumes(doublereal *vbar) const
Return an array of partial molar volumes for the species in the mixture.
virtual bool addSpecies(shared_ptr< Species > spec)
CTML ("Cantera Markup Language") is the variant of XML that Cantera uses to store data...
MultiSpeciesThermo m_spthermo
Pointer to the calculation manager for species reference-state thermodynamic properties.
Header for a simple thermodynamics model of a surface phase derived from ThermoPhase, assuming an ideal solution model (see Thermodynamic Properties and class SurfPhase).
std::string getChildValue(const XML_Node &parent, const std::string &nameString)
This function reads a child node with the name, nameString, and returns its XML value as the return s...
const doublereal OneAtm
One atmosphere [Pa].
doublereal temperature() const
Temperature (K).
virtual void getEntropy_R(doublereal *sr) const
Get the array of nondimensional Entropy functions for the standard state species at the current T and...
virtual void getGibbs_RT_ref(doublereal *grt) const
Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temper...
Various templated functions that carry out common vector operations (see Templated Utility Functions)...
virtual void update(doublereal T, doublereal *cp_R, doublereal *h_RT, doublereal *s_R) const
Compute the reference-state properties for all species.
doublereal moleFraction(size_t k) const
Return the mole fraction of a single species.
virtual void getCp_R(doublereal *cpr) const
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the cu...
virtual void getEnthalpy_RT(doublereal *hrt) const
Get the nondimensional Enthalpy functions for the species at their standard states at the current T a...
void setCoveragesByName(const std::string &cov)
Set the coverages from a string of colon-separated name:value pairs.
Headers for the factory class that can create known ThermoPhase objects (see Thermodynamic Properties...
virtual doublereal standardConcentration(size_t k=0) const
Return the standard concentration for the kth species.
void setCoverages(const doublereal *theta)
Set the surface site fractions to a specified state.
SurfPhase(doublereal n0=1.0)
Constructor.
Class XML_Node is a tree-based representation of the contents of an XML file.
virtual void getPureGibbs(doublereal *g) const
Get the Gibbs functions for the standard state of the species at the current T and P of the solution...
virtual void getGibbs_RT(doublereal *grt) const
Get the nondimensional Gibbs functions for the species in their standard states at the current T and ...
vector_fp m_work
Temporary work array.
doublereal m_tlast
last value of the temperature processed by reference state
const std::vector< std::string > & speciesNames() const
Return a const reference to the vector of species names.
doublereal mean_X(const doublereal *const Q) const
Evaluate the mole-fraction-weighted mean of an array Q.
doublereal RT() const
Return the Gas Constant multiplied by the current temperature.
vector_fp m_speciesSize
Vector of species sizes (number of sites occupied). length m_kk.
doublereal m_n0
Surface site density (kmol m-2)
virtual doublereal logStandardConc(size_t k=0) const
Natural logarithm of the standard concentration of the kth species.
A simple thermodynamic model for a surface phase, assuming an ideal solution model.
void _require(const std::string &a, const std::string &v) const
Require that the current XML node have an attribute named by the first argument, a, and that this attribute have the the string value listed in the second argument, v.
doublereal m_logn0
log of the surface site density
virtual doublereal enthalpy_mole() const
Return the Molar Enthalpy. Units: J/kmol.
void getCoverages(doublereal *theta) const
Return a vector of surface coverages.
virtual doublereal intEnergy_mole() const
Return the Molar Internal Energy. Units: J/kmol.
std::string speciesName(size_t k) const
Name of the species with index k.
virtual void setStateFromXML(const XML_Node &state)
Set the initial state of the Surface Phase from an XML_Node.
virtual void getChemPotentials(doublereal *mu) const
Get the species chemical potentials. Units: J/kmol.
virtual doublereal cp_mole() const
Molar heat capacity at constant pressure. Units: J/kmol/K.
const U & getValue(const std::map< T, U > &m, const T &key, const U &default_val)
Const accessor for a value in a std::map.
Base class for exceptions thrown by Cantera classes.
vector_fp m_logsize
vector storing the log of the size of each species.
virtual void setConcentrations(const doublereal *const conc)
Set the concentrations to the specified values within the phase.
doublereal concentration(const size_t k) const
Concentration of species k.
vector_fp m_s0
Temporary storage for the reference state entropies.
void importPhase(XML_Node &phase, ThermoPhase *th)
Import a phase information into an empty ThermoPhase object.
virtual void setConcentrationsNoNorm(const double *const conc)
Set the concentrations without ignoring negative concentrations.
virtual void setParametersFromXML(const XML_Node &thermoData)
Set the Equation-of-State parameters by reading an XML Node Input.
virtual void getEnthalpy_RT_ref(doublereal *hrt) const
Returns the vector of nondimensional enthalpies of the reference state at the current temperature of ...
virtual void getActivityConcentrations(doublereal *c) const
Return a vector of activity concentrations for each species.
void _updateThermo(bool force=false) const
Update the species reference state thermodynamic functions.
bool hasChild(const std::string &ch) const
Tests whether the current node has a child node with a particular name.
void setNDim(size_t ndim)
Set the number of spatial dimensions (1, 2, or 3).
compositionMap parseCompString(const std::string &ss, const std::vector< std::string > &names)
Parse a composition string into a map consisting of individual key:composition pairs.
vector_fp m_h0
Temporary storage for the reference state enthalpies.
virtual void getStandardVolumes(doublereal *vol) const
Get the molar volumes of the species standard states at the current T and P of the solution...
virtual void getPartialMolarEntropies(doublereal *sbar) const
Returns an array of partial molar entropies of the species in the solution.
virtual void getEntropy_R_ref(doublereal *er) const
Returns the vector of nondimensional entropies of the reference state at the current temperature of t...
void setSiteDensity(doublereal n0)
Set the site density of the surface phase (kmol m-2)
const doublereal SmallNumber
smallest number to compare to zero.
virtual doublereal entropy_mole() const
Return the Molar Entropy. Units: J/kmol-K.
std::vector< double > vector_fp
Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
virtual bool addSpecies(shared_ptr< Species > spec)
virtual void setTemperature(const doublereal temp)
Set the internally stored temperature of the phase (K).
void scale(InputIter begin, InputIter end, OutputIter out, S scale_factor)
Multiply elements of an array by a scale factor.
vector_fp m_mu0
Temporary storage for the reference state Gibbs energies.
EdgePhase(doublereal n0=1.0)
Constructor.
const doublereal GasConstant
Universal Gas Constant. [J/kmol/K].
virtual void getPartialMolarEnthalpies(doublereal *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture.
Contains declarations for string manipulation functions within Cantera.
doublereal getFloat(const XML_Node &parent, const std::string &name, const std::string &type)
Get a floating-point value from a child element.
virtual void getCp_R_ref(doublereal *cprt) const
Returns the vector of nondimensional constant pressure heat capacities of the reference state at the ...
virtual void setParametersFromXML(const XML_Node &thermoData)
Set the Equation-of-State parameters by reading an XML Node Input.
size_t m_kk
Number of species in the phase.
virtual void initThermoFile(const std::string &inputFile, const std::string &id)
virtual void getPartialMolarCp(doublereal *cpbar) const
Return an array of partial molar heat capacities for the species in the mixture.
Namespace for the Cantera kernel.
virtual void getStandardChemPotentials(doublereal *mu0) const
Get the array of chemical potentials at unit activity for the species at their standard states at the...
void getConcentrations(doublereal *const c) const
Get the species concentrations (kmol/m^3).
Declarations for the EdgePhase ThermoPhase object, which models the interface between two surfaces (s...
virtual doublereal cv_mole() const
Molar heat capacity at constant volume. Units: J/kmol/K.
vector_fp m_cp0
Temporary storage for the reference state heat capacities.
bool getOptionalFloat(const XML_Node &parent, const std::string &name, doublereal &fltRtn, const std::string &type)
Get an optional floating-point value from a child element.
virtual void setParameters(int n, doublereal *const c)
Set the equation of state parameters from the argument list.