Cantera
2.3.0

Class HMWSoln represents a dilute or concentrated liquid electrolyte phase which obeys the Pitzer formulation for nonideality. More...
#include <HMWSoln.h>
Public Member Functions  
HMWSoln ()  
Default Constructor. More...  
HMWSoln (const std::string &inputFile, const std::string &id="")  
Construct and initialize an HMWSoln ThermoPhase object directly from an ASCII input file. More...  
HMWSoln (XML_Node &phaseRef, const std::string &id="")  
Construct and initialize an HMWSoln ThermoPhase object directly from an XML database. More...  
HMWSoln (const HMWSoln &right)  
HMWSoln &  operator= (const HMWSoln &right) 
virtual ThermoPhase *  duplMyselfAsThermoPhase () const 
Duplication routine for objects which inherit from ThermoPhase. More...  
void  constructPhaseFile (std::string inputFile, std::string id) 
Import, construct, and initialize a HMWSoln phase specification from an XML tree into the current object. More...  
void  constructPhaseXML (XML_Node &phaseNode, std::string id) 
Import and initialize a HMWSoln phase specification in an XML tree into the current object. More...  
virtual doublereal  satPressure (doublereal T) 
Get the saturation pressure for a given temperature. More...  
virtual void  initThermo () 
virtual void  initThermoXML (XML_Node &phaseNode, const std::string &id) 
Initialize the phase parameters from an XML file. More...  
virtual double  A_Debye_TP (double temperature=1.0, double pressure=1.0) const 
Value of the Debye Huckel constant as a function of temperature and pressure. More...  
virtual double  dA_DebyedT_TP (double temperature=1.0, double pressure=1.0) const 
Value of the derivative of the Debye Huckel constant with respect to temperature as a function of temperature and pressure. More...  
virtual double  dA_DebyedP_TP (double temperature=1.0, double pressure=1.0) const 
Value of the derivative of the Debye Huckel constant with respect to pressure, as a function of temperature and pressure. More...  
double  ADebye_L (double temperature=1.0, double pressure=1.0) const 
Return Pitzer's definition of A_L. More...  
double  ADebye_J (double temperature=1.0, double pressure=1.0) const 
Return Pitzer's definition of A_J. More...  
double  ADebye_V (double temperature=1.0, double pressure=1.0) const 
Return Pitzer's definition of A_V. More...  
virtual double  d2A_DebyedT2_TP (double temperature=1.0, double pressure=1.0) const 
Value of the 2nd derivative of the Debye Huckel constant with respect to temperature as a function of temperature and pressure. More...  
double  AionicRadius (int k=0) const 
Reports the ionic radius of the kth species. More...  
int  formPitzer () const 
formPitzer(): More...  
void  printCoeffs () const 
Print out all of the input Pitzer coefficients. More...  
void  getUnscaledMolalityActivityCoefficients (doublereal *acMolality) const 
Get the array of unscaled nondimensional molality based activity coefficients at the current solution temperature, pressure, and solution concentration. More...  
int  debugPrinting () 
Return int specifying the amount of debug printing. More...  
Utilities  
virtual int  eosType () const 
Equation of state type flag. More...  
virtual std::string  type () const 
String indicating the thermodynamic model implemented. More...  
Molar Thermodynamic Properties of the Solution  
virtual doublereal  enthalpy_mole () const 
Molar enthalpy. Units: J/kmol. More...  
virtual doublereal  relative_enthalpy () const 
Excess molar enthalpy of the solution from the mixing process. More...  
virtual doublereal  relative_molal_enthalpy () const 
Excess molar enthalpy of the solution from the mixing process on a molality basis. More...  
virtual doublereal  entropy_mole () const 
Molar entropy. Units: J/kmol/K. More...  
virtual doublereal  gibbs_mole () const 
Molar Gibbs function. Units: J/kmol. More...  
virtual doublereal  cp_mole () const 
Molar heat capacity at constant pressure. Units: J/kmol/K. More...  
virtual doublereal  cv_mole () const 
Molar heat capacity at constant volume. Units: J/kmol/K. More...  
Activities, Standard States, and Activity Concentrations  
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T,P)\) is the chemical potential at unit activity, which depends only on temperature and the pressure. Activity is assumed to be molalitybased here.  
virtual void  getActivityConcentrations (doublereal *c) const 
This method returns an array of generalized activity concentrations. More...  
virtual doublereal  standardConcentration (size_t k=0) const 
Return the standard concentration for the kth species. More...  
virtual void  getActivities (doublereal *ac) const 
Get the array of nondimensional activities at the current solution temperature, pressure, and solution concentration. More...  
Partial Molar Properties of the Solution  
virtual void  getChemPotentials (doublereal *mu) const 
Get the species chemical potentials. Units: J/kmol. More...  
virtual void  getPartialMolarEnthalpies (doublereal *hbar) const 
Returns an array of partial molar enthalpies for the species in the mixture. More...  
virtual void  getPartialMolarEntropies (doublereal *sbar) const 
Returns an array of partial molar entropies of the species in the solution. More...  
virtual void  getPartialMolarVolumes (doublereal *vbar) const 
Return an array of partial molar volumes for the species in the mixture. More...  
virtual void  getPartialMolarCp (doublereal *cpbar) const 
Return an array of partial molar heat capacities for the species in the mixture. More...  
Public Member Functions inherited from MolalityVPSSTP  
MolalityVPSSTP ()  
Default Constructor. More...  
MolalityVPSSTP (const MolalityVPSSTP &b)  
MolalityVPSSTP &  operator= (const MolalityVPSSTP &b) 
virtual void  setStateFromXML (const XML_Node &state) 
Set equation of state parameter values from XML entries. More...  
void  setState_TPM (doublereal t, doublereal p, const doublereal *const molalities) 
Set the temperature (K), pressure (Pa), and molalities (gmol kg1) of the solutes. More...  
void  setState_TPM (doublereal t, doublereal p, const compositionMap &m) 
Set the temperature (K), pressure (Pa), and molalities. More...  
void  setState_TPM (doublereal t, doublereal p, const std::string &m) 
Set the temperature (K), pressure (Pa), and molalities. More...  
virtual void  getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN) 
Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...  
virtual std::string  report (bool show_thermo=true, doublereal threshold=1e14) const 
returns a summary of the state of the phase as a string More...  
void  setpHScale (const int pHscaleType) 
Set the pH scale, which determines the scale for singleion activity coefficients. More...  
int  pHScale () const 
Reports the pH scale, which determines the scale for singleion activity coefficients. More...  
void  setSolvent (size_t k) 
This routine sets the index number of the solvent for the phase. More...  
size_t  solventIndex () const 
Returns the solvent index. More...  
void  setMoleFSolventMin (doublereal xmolSolventMIN) 
Sets the minimum mole fraction in the molality formulation. More...  
doublereal  moleFSolventMin () const 
Returns the minimum mole fraction in the molality formulation. More...  
void  calcMolalities () const 
Calculates the molality of all species and stores the result internally. More...  
void  getMolalities (doublereal *const molal) const 
This function will return the molalities of the species. More...  
void  setMolalities (const doublereal *const molal) 
Set the molalities of the solutes in a phase. More...  
void  setMolalitiesByName (const compositionMap &xMap) 
Set the molalities of a phase. More...  
void  setMolalitiesByName (const std::string &name) 
Set the molalities of a phase. More...  
int  activityConvention () const 
We set the convention to molality here. More...  
virtual void  getActivityCoefficients (doublereal *ac) const 
Get the array of nondimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More...  
virtual void  getMolalityActivityCoefficients (doublereal *acMolality) const 
Get the array of nondimensional molality based activity coefficients at the current solution temperature, pressure, and solution concentration. More...  
virtual double  osmoticCoefficient () const 
Calculate the osmotic coefficient. More...  
virtual bool  addSpecies (shared_ptr< Species > spec) 
Public Member Functions inherited from VPStandardStateTP  
VPStandardStateTP ()  
Constructor. More...  
VPStandardStateTP (const VPStandardStateTP &b)  
VPStandardStateTP &  operator= (const VPStandardStateTP &b) 
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 void  getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const 
Get the array of log species mole number derivatives of the log activity coefficients. More...  
virtual void  getChemPotentials_RT (doublereal *mu) const 
Get the array of nondimensional species chemical potentials. More...  
virtual void  getStandardChemPotentials (doublereal *mu) const 
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...  
virtual void  getEnthalpy_RT (doublereal *hrt) const 
Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More...  
virtual void  getEntropy_R (doublereal *sr) const 
Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More...  
virtual void  getGibbs_RT (doublereal *grt) const 
Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More...  
virtual void  getPureGibbs (doublereal *gpure) const 
Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More...  
virtual void  getIntEnergy_RT (doublereal *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  getCp_R (doublereal *cpr) const 
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More...  
virtual void  getStandardVolumes (doublereal *vol) const 
Get the molar volumes of the species standard states at the current T and P of the solution. More...  
virtual const vector_fp &  getStandardVolumes () const 
virtual void  setTemperature (const doublereal temp) 
Set the temperature of the phase. More...  
virtual void  setPressure (doublereal p) 
Set the internally stored pressure (Pa) at constant temperature and composition. More...  
virtual void  setState_TP (doublereal T, doublereal pres) 
Set the temperature and pressure at the same time. More...  
virtual doublereal  pressure () const 
Returns the current pressure of the phase. More...  
virtual void  updateStandardStateThermo () const 
Updates the standard state thermodynamic functions at the current T and P of the solution. More...  
void  setVPSSMgr (VPSSMgr *vp_ptr) 
set the VPSS Mgr More...  
VPSSMgr *  provideVPSSMgr () 
Return a pointer to the VPSSMgr for this phase. More...  
void  createInstallPDSS (size_t k, const XML_Node &s, const XML_Node *phaseNode_ptr) 
PDSS *  providePDSS (size_t k) 
const PDSS *  providePDSS (size_t k) const 
virtual bool  addSpecies (shared_ptr< Species > spec) 
Add a Species to this Phase. More...  
virtual void  getEnthalpy_RT_ref (doublereal *hrt) const 
virtual void  getGibbs_RT_ref (doublereal *grt) const 
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...  
virtual void  getGibbs_ref (doublereal *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  getEntropy_R_ref (doublereal *er) const 
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...  
virtual void  getCp_R_ref (doublereal *cprt) const 
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...  
virtual void  getStandardVolumes_ref (doublereal *vol) const 
Get the molar volumes of the species reference states at the current T and P_ref of the solution. More...  
Public Member Functions inherited from ThermoPhase  
ThermoPhase ()  
Constructor. More...  
ThermoPhase (const ThermoPhase &right)  
ThermoPhase &  operator= (const ThermoPhase &right) 
doublereal  _RT () const 
Return the Gas Constant multiplied by the current temperature. More...  
doublereal  RT () const 
Return the Gas Constant multiplied by the current temperature. More...  
virtual doublereal  refPressure () const 
Returns the reference pressure in Pa. More...  
virtual doublereal  minTemp (size_t k=npos) const 
Minimum temperature for which the thermodynamic data for the species or phase are valid. More...  
doublereal  Hf298SS (const size_t k) const 
Report the 298 K Heat of Formation of the standard state of one species (J kmol1) More...  
virtual void  modifyOneHf298SS (const size_t k, const doublereal Hf298New) 
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol1) More...  
virtual void  resetHf298 (const size_t k=npos) 
Restore the original heat of formation of one or more species. More...  
virtual doublereal  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 doublereal  intEnergy_mole () const 
Molar internal energy. Units: J/kmol. More...  
virtual doublereal  isothermalCompressibility () const 
Returns the isothermal compressibility. Units: 1/Pa. More...  
virtual doublereal  thermalExpansionCoeff () const 
Return the volumetric thermal expansion coefficient. Units: 1/K. More...  
void  setElectricPotential (doublereal v) 
Set the electric potential of this phase (V). More...  
doublereal  electricPotential () const 
Returns the electric potential of this phase (V). More...  
virtual doublereal  logStandardConc (size_t k=0) const 
Natural logarithm of the standard concentration of the kth species. More...  
virtual void  getLnActivityCoefficients (doublereal *lnac) const 
Get the array of nondimensional molarbased ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...  
void  getElectrochemPotentials (doublereal *mu) const 
Get the species electrochemical potentials. More...  
virtual void  getPartialMolarIntEnergies (doublereal *ubar) const 
Return an array of partial molar internal energies for the species in the mixture. More...  
virtual void  getIntEnergy_RT_ref (doublereal *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  setReferenceComposition (const doublereal *const x) 
Sets the reference composition. More...  
virtual void  getReferenceComposition (doublereal *const x) const 
Gets the reference composition. More...  
doublereal  enthalpy_mass () const 
Specific enthalpy. Units: J/kg. More...  
doublereal  intEnergy_mass () const 
Specific internal energy. Units: J/kg. More...  
doublereal  entropy_mass () const 
Specific entropy. Units: J/kg/K. More...  
doublereal  gibbs_mass () const 
Specific Gibbs function. Units: J/kg. More...  
doublereal  cp_mass () const 
Specific heat at constant pressure. Units: J/kg/K. More...  
doublereal  cv_mass () const 
Specific heat at constant volume. Units: J/kg/K. More...  
virtual void  setState_TPX (doublereal t, doublereal p, const doublereal *x) 
Set the temperature (K), pressure (Pa), and mole fractions. More...  
virtual void  setState_TPX (doublereal t, doublereal p, const compositionMap &x) 
Set the temperature (K), pressure (Pa), and mole fractions. More...  
virtual void  setState_TPX (doublereal t, doublereal p, const std::string &x) 
Set the temperature (K), pressure (Pa), and mole fractions. More...  
virtual void  setState_TPY (doublereal t, doublereal p, const doublereal *y) 
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...  
virtual void  setState_TPY (doublereal t, doublereal p, const compositionMap &y) 
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...  
virtual void  setState_TPY (doublereal t, doublereal p, const std::string &y) 
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...  
virtual void  setState_PX (doublereal p, doublereal *x) 
Set the pressure (Pa) and mole fractions. More...  
virtual void  setState_PY (doublereal p, doublereal *y) 
Set the internally stored pressure (Pa) and mass fractions. More...  
virtual void  setState_HP (double h, double p, double tol=1e9) 
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=1e9) 
Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...  
virtual void  setState_SP (double s, double p, double tol=1e9) 
Set the specific entropy (J/kg/K) and pressure (Pa). More...  
virtual void  setState_SV (double s, double v, double tol=1e9) 
Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More...  
virtual void  setState_ST (double s, double t, double tol=1e9) 
Set the specific entropy (J/kg/K) and temperature (K). More...  
virtual void  setState_TV (double t, double v, double tol=1e9) 
Set the temperature (K) and specific volume (m^3/kg). More...  
virtual void  setState_PV (double p, double v, double tol=1e9) 
Set the pressure (Pa) and specific volume (m^3/kg). More...  
virtual void  setState_UP (double u, double p, double tol=1e9) 
Set the specific internal energy (J/kg) and pressure (Pa). More...  
virtual void  setState_VH (double v, double h, double tol=1e9) 
Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More...  
virtual void  setState_TH (double t, double h, double tol=1e9) 
Set the temperature (K) and the specific enthalpy (J/kg) More...  
virtual void  setState_SH (double s, double h, double tol=1e9) 
Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More...  
virtual void  setState_RP (doublereal rho, doublereal p) 
Set the density (kg/m**3) and pressure (Pa) at constant composition. More...  
virtual void  setState_RPX (doublereal rho, doublereal p, const doublereal *x) 
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...  
virtual void  setState_RPX (doublereal rho, doublereal p, const compositionMap &x) 
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...  
virtual void  setState_RPX (doublereal rho, doublereal p, const std::string &x) 
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...  
virtual void  setState_RPY (doublereal rho, doublereal p, const doublereal *y) 
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...  
virtual void  setState_RPY (doublereal rho, doublereal p, const compositionMap &y) 
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...  
virtual void  setState_RPY (doublereal rho, doublereal p, const std::string &y) 
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...  
void  equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e9, 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 doublereal *lambda_RT) 
This method is used by the ChemEquil equilibrium solver. More...  
void  setElementPotentials (const vector_fp &lambda) 
Stores the element potentials in the ThermoPhase object. More...  
bool  getElementPotentials (doublereal *lambda) const 
Returns the element potentials stored in the ThermoPhase object. More...  
virtual bool  compatibleWithMultiPhase () const 
Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. More...  
virtual doublereal  critTemperature () const 
Critical temperature (K). More...  
virtual doublereal  critPressure () const 
Critical pressure (Pa). More...  
virtual doublereal  critVolume () const 
Critical volume (m3/kmol). More...  
virtual doublereal  critCompressibility () const 
Critical compressibility (unitless). More...  
virtual doublereal  critDensity () const 
Critical density (kg/m3). More...  
virtual doublereal  satTemperature (doublereal p) const 
Return the saturation temperature given the pressure. More...  
virtual doublereal  vaporFraction () const 
Return the fraction of vapor at the current conditions. More...  
virtual void  setState_Tsat (doublereal t, doublereal x) 
Set the state to a saturated system at a particular temperature. More...  
virtual void  setState_Psat (doublereal p, doublereal x) 
Set the state to a saturated system at a particular pressure. More...  
virtual void  modifySpecies (size_t k, shared_ptr< Species > spec) 
Modify the thermodynamic data associated with a species. More...  
void  saveSpeciesData (const size_t k, const XML_Node *const data) 
Store a reference pointer to the XML tree containing the species data for this phase. More...  
const std::vector< const XML_Node * > &  speciesData () const 
Return a pointer to the vector of XML nodes containing the species data for this phase. More...  
void  setSpeciesThermo (MultiSpeciesThermo *spthermo) 
Install a species thermodynamic property manager. More...  
virtual MultiSpeciesThermo &  speciesThermo (int k=1) 
Return a changeable reference to the calculation manager for species referencestate thermodynamic properties. More...  
virtual void  initThermoFile (const std::string &inputFile, const std::string &id) 
virtual void  installSlavePhases (XML_Node *phaseNode) 
Add in species from Slave phases. More...  
virtual void  setParameters (int n, doublereal *const c) 
Set the equation of state parameters. More...  
virtual void  getParameters (int &n, doublereal *const c) const 
Get the equation of state parameters in a vector. More...  
virtual void  setParametersFromXML (const XML_Node &eosdata) 
Set equation of state parameter values from XML entries. More...  
virtual void  getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *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 (doublereal *dlnActCoeffdlnX_diag) const 
Get the array of ln mole fraction derivatives of the log activity coefficients  diagonal component only. More...  
virtual void  getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN) 
virtual void  reportCSV (std::ofstream &csvFile) const 
returns a summary of the state of the phase to a comma separated file. More...  
Public Member Functions inherited from Phase  
Phase ()  
Default constructor. More...  
Phase (const Phase &right)  
Phase &  operator= (const Phase &right) 
XML_Node &  xml () const 
Returns a const reference to the XML_Node that describes the phase. More...  
void  setXMLdata (XML_Node &xmlPhase) 
Stores the XML tree information for the current phase. More...  
void  saveState (vector_fp &state) const 
Save the current internal state of the phase. More...  
void  saveState (size_t lenstate, doublereal *state) const 
Write to array 'state' the current internal state. More...  
void  restoreState (const vector_fp &state) 
Restore a state saved on a previous call to saveState. More...  
void  restoreState (size_t lenstate, const doublereal *state) 
Restore the state of the phase from a previously saved state vector. More...  
doublereal  molecularWeight (size_t k) const 
Molecular weight of species k . More...  
void  getMolecularWeights (vector_fp &weights) const 
Copy the vector of molecular weights into vector weights. More...  
void  getMolecularWeights (doublereal *weights) const 
Copy the vector of molecular weights into array weights. More...  
const vector_fp &  molecularWeights () const 
Return a const reference to the internal vector of molecular weights. More...  
doublereal  size (size_t k) const 
This routine returns the size of species k. More...  
doublereal  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...  
doublereal  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...  
std::string  id () const 
Return the string id for the phase. More...  
void  setID (const std::string &id) 
Set the string id for the phase. More...  
std::string  name () const 
Return the name of the phase. More...  
void  setName (const std::string &nm) 
Sets the string name for the phase. More...  
std::string  elementName (size_t m) const 
Name of the element with index m. More...  
size_t  elementIndex (const std::string &name) const 
Return the index of element named 'name'. More...  
const std::vector< std::string > &  elementNames () const 
Return a readonly reference to the vector of element names. More...  
doublereal  atomicWeight (size_t m) const 
Atomic weight of element m. More...  
doublereal  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_fp &  atomicWeights () const 
Return a readonly 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...  
doublereal  nAtoms (size_t k, size_t m) const 
Number of atoms of element m in species k . More...  
void  getAtoms (size_t k, double *atomArray) const 
Get a vector containing the atomic composition of species k. More...  
size_t  speciesIndex (const std::string &name) const 
Returns the index of a species named 'name' within the Phase object. More...  
std::string  speciesName (size_t k) const 
Name of the species with index k. More...  
std::string  speciesSPName (int k) const 
Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...  
const std::vector< std::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 compositionMap &xMap) 
Set the species mole fractions by name. More...  
void  setMoleFractionsByName (const std::string &x) 
Set the mole fractions of a group of species by name. More...  
void  setMassFractionsByName (const compositionMap &yMap) 
Set the species mass fractions by name. More...  
void  setMassFractionsByName (const std::string &x) 
Set the species mass fractions by name. More...  
void  setState_TRX (doublereal t, doublereal dens, const doublereal *x) 
Set the internally stored temperature (K), density, and mole fractions. More...  
void  setState_TRX (doublereal t, doublereal dens, const compositionMap &x) 
Set the internally stored temperature (K), density, and mole fractions. More...  
void  setState_TRY (doublereal t, doublereal dens, const doublereal *y) 
Set the internally stored temperature (K), density, and mass fractions. More...  
void  setState_TRY (doublereal t, doublereal dens, const compositionMap &y) 
Set the internally stored temperature (K), density, and mass fractions. More...  
void  setState_TNX (doublereal t, doublereal n, const doublereal *x) 
Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...  
void  setState_TR (doublereal t, doublereal rho) 
Set the internally stored temperature (K) and density (kg/m^3) More...  
void  setState_TX (doublereal t, doublereal *x) 
Set the internally stored temperature (K) and mole fractions. More...  
void  setState_TY (doublereal t, doublereal *y) 
Set the internally stored temperature (K) and mass fractions. More...  
void  setState_RX (doublereal rho, doublereal *x) 
Set the density (kg/m^3) and mole fractions. More...  
void  setState_RY (doublereal rho, doublereal *y) 
Set the density (kg/m^3) and mass fractions. More...  
compositionMap  getMoleFractionsByName (double threshold=0.0) const 
Get the mole fractions by name. More...  
doublereal  moleFraction (size_t k) const 
Return the mole fraction of a single species. More...  
doublereal  moleFraction (const std::string &name) const 
Return the mole fraction of a single species. More...  
compositionMap  getMassFractionsByName (double threshold=0.0) const 
Get the mass fractions by name. More...  
doublereal  massFraction (size_t k) const 
Return the mass fraction of a single species. More...  
doublereal  massFraction (const std::string &name) const 
Return the mass fraction of a single species. More...  
void  getMoleFractions (doublereal *const x) const 
Get the species mole fraction vector. More...  
virtual void  setMoleFractions (const doublereal *const x) 
Set the mole fractions to the specified values. More...  
virtual void  setMoleFractions_NoNorm (const doublereal *const x) 
Set the mole fractions to the specified values without normalizing. More...  
void  getMassFractions (doublereal *const y) const 
Get the species mass fractions. More...  
const doublereal *  massFractions () const 
Return a const pointer to the mass fraction array. More...  
virtual void  setMassFractions (const doublereal *const y) 
Set the mass fractions to the specified values and normalize them. More...  
virtual void  setMassFractions_NoNorm (const doublereal *const y) 
Set the mass fractions to the specified values without normalizing. More...  
void  getConcentrations (doublereal *const c) const 
Get the species concentrations (kmol/m^3). More...  
doublereal  concentration (const size_t k) const 
Concentration of species k. More...  
virtual void  setConcentrations (const doublereal *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...  
doublereal  elementalMassFraction (const size_t m) const 
Elemental mass fraction of element m. More...  
doublereal  elementalMoleFraction (const size_t m) const 
Elemental mole fraction of element m. More...  
const doublereal *  moleFractdivMMW () const 
Returns a const pointer to the start of the moleFraction/MW array. More...  
doublereal  temperature () const 
Temperature (K). More...  
virtual doublereal  density () const 
Density (kg/m^3). More...  
doublereal  molarDensity () const 
Molar density (kmol/m^3). More...  
doublereal  molarVolume () const 
Molar volume (m^3/kmol). More...  
doublereal  mean_X (const doublereal *const Q) const 
Evaluate the molefractionweighted mean of an array Q. More...  
doublereal  mean_X (const vector_fp &Q) const 
Evaluate the molefractionweighted mean of an array Q. More...  
doublereal  meanMolecularWeight () const 
The mean molecular weight. Units: (kg/kmol) More...  
doublereal  sum_xlogx () const 
Evaluate \( \sum_k X_k \log X_k \). More...  
size_t  addElement (const std::string &symbol, doublereal weight=12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) 
Add an element. More...  
shared_ptr< Species >  species (const std::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...  
Public Attributes  
int  m_form_A_Debye 
Form of the constant outside the DebyeHuckel term called A. More...  
int  m_debugCalc 
Turn on copious debug printing when this is true. More...  
Private Member Functions  
void  s_updateScaling_pHScaling () const 
Apply the current phScale to a set of activity Coefficients. More...  
void  s_updateScaling_pHScaling_dT () const 
Apply the current phScale to a set of derivatives of the activity Coefficients wrt temperature. More...  
void  s_updateScaling_pHScaling_dT2 () const 
Apply the current phScale to a set of 2nd derivatives of the activity Coefficients wrt temperature. More...  
void  s_updateScaling_pHScaling_dP () const 
Apply the current phScale to a set of derivatives of the activity Coefficients wrt pressure. More...  
doublereal  s_NBS_CLM_lnMolalityActCoeff () const 
Calculate the Chlorine activity coefficient on the NBS scale. More...  
doublereal  s_NBS_CLM_dlnMolalityActCoeff_dT () const 
Calculate the temperature derivative of the Chlorine activity coefficient on the NBS scale. More...  
doublereal  s_NBS_CLM_d2lnMolalityActCoeff_dT2 () const 
Calculate the second temperature derivative of the Chlorine activity coefficient on the NBS scale. More...  
doublereal  s_NBS_CLM_dlnMolalityActCoeff_dP () const 
Calculate the pressure derivative of the Chlorine activity coefficient. More...  
void  initLengths () 
Initialize all of the speciesdependent lengths in the object. More...  
virtual void  applyphScale (doublereal *acMolality) const 
Apply the current phScale to a set of activity Coefficients or activities. More...  
void  s_update_lnMolalityActCoeff () const 
void  s_update_dlnMolalityActCoeff_dT () const 
This function calculates the temperature derivative of the natural logarithm of the molality activity coefficients. More...  
void  s_update_d2lnMolalityActCoeff_dT2 () const 
This function calculates the temperature second derivative of the natural logarithm of the molality activity coefficients. More...  
void  s_update_dlnMolalityActCoeff_dP () const 
This function calculates the pressure derivative of the natural logarithm of the molality activity coefficients. More...  
void  s_updateIMS_lnMolalityActCoeff () const 
This function will be called to update the internally stored natural logarithm of the molality activity coefficients. More...  
void  s_updatePitzer_lnMolalityActCoeff () const 
Calculate the Pitzer portion of the activity coefficients. More...  
void  s_updatePitzer_dlnMolalityActCoeff_dT () const 
Calculates the temperature derivative of the natural logarithm of the molality activity coefficients. More...  
void  s_updatePitzer_d2lnMolalityActCoeff_dT2 () const 
This function calculates the temperature second derivative of the natural logarithm of the molality activity coefficients. More...  
void  s_updatePitzer_dlnMolalityActCoeff_dP () const 
Calculates the Pressure derivative of the natural logarithm of the molality activity coefficients. More...  
void  s_updatePitzer_CoeffWRTemp (int doDerivs=2) const 
Calculates the Pitzer coefficients' dependence on the temperature. More...  
void  calc_lambdas (double is) const 
Calculate the lambda interactions. More...  
void  calc_thetas (int z1, int z2, double *etheta, double *etheta_prime) const 
Calculate etheta and etheta_prime. More...  
void  counterIJ_setup () const 
Set up a counter variable for keeping track of symmetric binary interactions amongst the solute species. More...  
void  calcMolalitiesCropped () const 
Calculate the cropped molalities. More...  
void  readXMLBinarySalt (XML_Node &BinSalt) 
Process an XML node called "binarySaltParameters". More...  
void  readXMLThetaAnion (XML_Node &BinSalt) 
Process an XML node called "thetaAnion". More...  
void  readXMLThetaCation (XML_Node &BinSalt) 
Process an XML node called "thetaCation". More...  
void  readXMLPsiCommonAnion (XML_Node &BinSalt) 
Process an XML node called "psiCommonAnion". More...  
void  readXMLPsiCommonCation (XML_Node &BinSalt) 
Process an XML node called "psiCommonCation". More...  
void  readXMLLambdaNeutral (XML_Node &BinSalt) 
Process an XML node called "lambdaNeutral". More...  
void  readXMLMunnnNeutral (XML_Node &BinSalt) 
Process an XML node called "MunnnNeutral". More...  
void  readXMLZetaCation (const XML_Node &BinSalt) 
Process an XML node called "zetaCation". More...  
void  readXMLCroppingCoefficients (const XML_Node &acNode) 
Process an XML node called "croppingCoefficients" for the cropping coefficients values. More...  
void  calcIMSCutoffParams_ () 
Precalculate the IMS Cutoff parameters for typeCutoff = 2. More...  
void  calcMCCutoffParams_ () 
Calculate molality cutoff parameters. More...  
Static Private Member Functions  
static int  interp_est (const std::string &estString) 
Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field. More...  
Private Attributes  
int  m_formPitzer 
This is the form of the Pitzer parameterization used in this model. More...  
int  m_formPitzerTemp 
This is the form of the temperature dependence of Pitzer parameterization used in the model. More...  
int  m_formGC 
Format for the generalized concentration: More...  
vector_int  m_electrolyteSpeciesType 
Vector containing the electrolyte species type. More...  
vector_fp  m_Aionic 
a_k = Size of the ionic species in the DH formulation. units = meters More...  
double  m_IionicMolality 
Current value of the ionic strength on the molality scale Associated Salts, if present in the mechanism, don't contribute to the value of the ionic strength in this version of the Ionic strength. More...  
double  m_maxIionicStrength 
Maximum value of the ionic strength allowed in the calculation of the activity coefficients. More...  
double  m_TempPitzerRef 
Reference Temperature for the Pitzer formulations. More...  
double  m_IionicMolalityStoich 
Stoichiometric ionic strength on the molality scale. More...  
double  m_A_Debye 
A_Debye: this expression appears on the top of the ln actCoeff term in the general DebyeHuckel expression It depends on temperature. More...  
PDSS *  m_waterSS 
Water standard state calculator. More...  
double  m_densWaterSS 
density of standardstate water More...  
std::unique_ptr< WaterProps >  m_waterProps 
Pointer to the water property calculator. More...  
vector_fp  m_tmpV 
vector of size m_kk, used as a temporary holding area. More...  
vector_fp  m_speciesCharge_Stoich 
Stoichiometric species charge > This is for calculations of the ionic strength which ignore ionion pairing into neutral molecules. More...  
vector_fp  m_Beta0MX_ij 
Array of 2D data used in the Pitzer/HMW formulation. More...  
vector_fp  m_Beta0MX_ij_L 
Derivative of Beta0_ij[i][j] wrt T. Vector index is counterIJ. More...  
vector_fp  m_Beta0MX_ij_LL 
Derivative of Beta0_ij[i][j] wrt TT. Vector index is counterIJ. More...  
vector_fp  m_Beta0MX_ij_P 
Derivative of Beta0_ij[i][j] wrt P. Vector index is counterIJ. More...  
Array2D  m_Beta0MX_ij_coeff 
Array of coefficients for Beta0, a variable in Pitzer's papers. More...  
vector_fp  m_Beta1MX_ij 
Array of 2D data used in the Pitzer/HMW formulation. More...  
vector_fp  m_Beta1MX_ij_L 
Derivative of Beta1_ij[i][j] wrt T. Vector index is counterIJ. More...  
vector_fp  m_Beta1MX_ij_LL 
Derivative of Beta1_ij[i][j] wrt TT. Vector index is counterIJ. More...  
vector_fp  m_Beta1MX_ij_P 
Derivative of Beta1_ij[i][j] wrt P. Vector index is counterIJ. More...  
Array2D  m_Beta1MX_ij_coeff 
Array of coefficients for Beta1, a variable in Pitzer's papers. More...  
vector_fp  m_Beta2MX_ij 
Array of 2D data used in the Pitzer/HMW formulation. More...  
vector_fp  m_Beta2MX_ij_L 
Derivative of Beta2_ij[i][j] wrt T. Vector index is counterIJ. More...  
vector_fp  m_Beta2MX_ij_LL 
Derivative of Beta2_ij[i][j] wrt TT. Vector index is counterIJ. More...  
vector_fp  m_Beta2MX_ij_P 
Derivative of Beta2_ij[i][j] wrt P. Vector index is counterIJ. More...  
Array2D  m_Beta2MX_ij_coeff 
Array of coefficients for Beta2, a variable in Pitzer's papers. More...  
vector_fp  m_Alpha1MX_ij 
vector_fp  m_Alpha2MX_ij 
Array of 2D data used in the Pitzer/HMW formulation. More...  
vector_fp  m_CphiMX_ij 
Array of 2D data used in the Pitzer/HMW formulation. More...  
vector_fp  m_CphiMX_ij_L 
Derivative of Cphi_ij[i][j] wrt T. Vector index is counterIJ. More...  
vector_fp  m_CphiMX_ij_LL 
Derivative of Cphi_ij[i][j] wrt TT. Vector index is counterIJ. More...  
vector_fp  m_CphiMX_ij_P 
Derivative of Cphi_ij[i][j] wrt P. Vector index is counterIJ. More...  
Array2D  m_CphiMX_ij_coeff 
Array of coefficients for CphiMX, a parameter in the activity coefficient formulation. More...  
vector_fp  m_Theta_ij 
Array of 2D data for Theta_ij[i][j] in the Pitzer/HMW formulation. More...  
vector_fp  m_Theta_ij_L 
Derivative of Theta_ij[i][j] wrt T. Vector index is counterIJ. More...  
vector_fp  m_Theta_ij_LL 
Derivative of Theta_ij[i][j] wrt TT. Vector index is counterIJ. More...  
vector_fp  m_Theta_ij_P 
Derivative of Theta_ij[i][j] wrt P. Vector index is counterIJ. More...  
Array2D  m_Theta_ij_coeff 
Array of coefficients for Theta_ij[i][j] in the Pitzer/HMW formulation. More...  
vector_fp  m_Psi_ijk 
Array of 3D data used in the Pitzer/HMW formulation. More...  
vector_fp  m_Psi_ijk_L 
Derivative of Psi_ijk[n] wrt T. More...  
vector_fp  m_Psi_ijk_LL 
Derivative of Psi_ijk[n] wrt TT. More...  
vector_fp  m_Psi_ijk_P 
Derivative of Psi_ijk[n] wrt P. More...  
Array2D  m_Psi_ijk_coeff 
Array of coefficients for Psi_ijk[n] in the Pitzer/HMW formulation. More...  
Array2D  m_Lambda_nj 
Lambda coefficient for the ij interaction. More...  
Array2D  m_Lambda_nj_L 
Derivative of Lambda_nj[i][j] wrt T. see m_Lambda_ij. More...  
Array2D  m_Lambda_nj_LL 
Derivative of Lambda_nj[i][j] wrt TT. More...  
Array2D  m_Lambda_nj_P 
Derivative of Lambda_nj[i][j] wrt P. More...  
Array2D  m_Lambda_nj_coeff 
Array of coefficients for Lambda_nj[i][j] in the Pitzer/HMW formulation. More...  
vector_fp  m_Mu_nnn 
Mu coefficient for the selfternary neutral coefficient. More...  
vector_fp  m_Mu_nnn_L 
Mu coefficient temperature derivative for the selfternary neutral coefficient. More...  
vector_fp  m_Mu_nnn_LL 
Mu coefficient 2nd temperature derivative for the selfternary neutral coefficient. More...  
vector_fp  m_Mu_nnn_P 
Mu coefficient pressure derivative for the selfternary neutral coefficient. More...  
Array2D  m_Mu_nnn_coeff 
Array of coefficients form_Mu_nnn term. More...  
vector_fp  m_lnActCoeffMolal_Scaled 
Logarithm of the activity coefficients on the molality scale. More...  
vector_fp  m_lnActCoeffMolal_Unscaled 
Logarithm of the activity coefficients on the molality scale. More...  
vector_fp  m_dlnActCoeffMolaldT_Scaled 
Derivative of the Logarithm of the activity coefficients on the molality scale wrt T. More...  
vector_fp  m_dlnActCoeffMolaldT_Unscaled 
Derivative of the Logarithm of the activity coefficients on the molality scale wrt T. More...  
vector_fp  m_d2lnActCoeffMolaldT2_Scaled 
Derivative of the Logarithm of the activity coefficients on the molality scale wrt TT. More...  
vector_fp  m_d2lnActCoeffMolaldT2_Unscaled 
Derivative of the Logarithm of the activity coefficients on the molality scale wrt TT. More...  
vector_fp  m_dlnActCoeffMolaldP_Scaled 
Derivative of the Logarithm of the activity coefficients on the molality scale wrt P. More...  
vector_fp  m_dlnActCoeffMolaldP_Unscaled 
Derivative of the Logarithm of the activity coefficients on the molality scale wrt P. More...  
vector_fp  m_molalitiesCropped 
Cropped and modified values of the molalities used in activity coefficient calculations. More...  
bool  m_molalitiesAreCropped 
Boolean indicating whether the molalities are cropped or are modified. More...  
vector_int  m_CounterIJ 
a counter variable for keeping track of symmetric binary interactions amongst the solute species. More...  
double  elambda [17] 
This is elambda, MEC. More...  
double  elambda1 [17] 
This is elambda1, MEC. More...  
vector_fp  m_gfunc_IJ 
Various temporary arrays used in the calculation of the Pitzer activity coefficients. More...  
vector_fp  m_g2func_IJ 
This is the value of g2(x2) in Pitzer's papers. Vector index is counterIJ. More...  
vector_fp  m_hfunc_IJ 
hfunc, was called gprime in Pitzer's paper. More...  
vector_fp  m_h2func_IJ 
hfunc2, was called gprime in Pitzer's paper. More...  
vector_fp  m_BMX_IJ 
Intermediate variable called BMX in Pitzer's paper. More...  
vector_fp  m_BMX_IJ_L 
Derivative of BMX_IJ wrt T. Vector index is counterIJ. More...  
vector_fp  m_BMX_IJ_LL 
Derivative of BMX_IJ wrt TT. Vector index is counterIJ. More...  
vector_fp  m_BMX_IJ_P 
Derivative of BMX_IJ wrt P. Vector index is counterIJ. More...  
vector_fp  m_BprimeMX_IJ 
Intermediate variable called BprimeMX in Pitzer's paper. More...  
vector_fp  m_BprimeMX_IJ_L 
Derivative of BprimeMX wrt T. Vector index is counterIJ. More...  
vector_fp  m_BprimeMX_IJ_LL 
Derivative of BprimeMX wrt TT. Vector index is counterIJ. More...  
vector_fp  m_BprimeMX_IJ_P 
Derivative of BprimeMX wrt P. Vector index is counterIJ. More...  
vector_fp  m_BphiMX_IJ 
Intermediate variable called BphiMX in Pitzer's paper. More...  
vector_fp  m_BphiMX_IJ_L 
Derivative of BphiMX_IJ wrt T. Vector index is counterIJ. More...  
vector_fp  m_BphiMX_IJ_LL 
Derivative of BphiMX_IJ wrt TT. Vector index is counterIJ. More...  
vector_fp  m_BphiMX_IJ_P 
Derivative of BphiMX_IJ wrt P. Vector index is counterIJ. More...  
vector_fp  m_Phi_IJ 
Intermediate variable called Phi in Pitzer's paper. More...  
vector_fp  m_Phi_IJ_L 
Derivative of m_Phi_IJ wrt T. Vector index is counterIJ. More...  
vector_fp  m_Phi_IJ_LL 
Derivative of m_Phi_IJ wrt TT. Vector index is counterIJ. More...  
vector_fp  m_Phi_IJ_P 
Derivative of m_Phi_IJ wrt P. Vector index is counterIJ. More...  
vector_fp  m_Phiprime_IJ 
Intermediate variable called Phiprime in Pitzer's paper. More...  
vector_fp  m_PhiPhi_IJ 
Intermediate variable called PhiPhi in Pitzer's paper. More...  
vector_fp  m_PhiPhi_IJ_L 
Derivative of m_PhiPhi_IJ wrt T. Vector index is counterIJ. More...  
vector_fp  m_PhiPhi_IJ_LL 
Derivative of m_PhiPhi_IJ wrt TT. Vector index is counterIJ. More...  
vector_fp  m_PhiPhi_IJ_P 
Derivative of m_PhiPhi_IJ wrt P. Vector index is counterIJ. More...  
vector_fp  m_CMX_IJ 
Intermediate variable called CMX in Pitzer's paper. More...  
vector_fp  m_CMX_IJ_L 
Derivative of m_CMX_IJ wrt T. Vector index is counterIJ. More...  
vector_fp  m_CMX_IJ_LL 
Derivative of m_CMX_IJ wrt TT. Vector index is counterIJ. More...  
vector_fp  m_CMX_IJ_P 
Derivative of m_CMX_IJ wrt P. Vector index is counterIJ. More...  
vector_fp  m_gamma_tmp 
Intermediate storage of the activity coefficient itself. More...  
vector_fp  IMS_lnActCoeffMolal_ 
Logarithm of the molal activity coefficients. More...  
int  IMS_typeCutoff_ 
IMS Cutoff type. More...  
doublereal  IMS_X_o_cutoff_ 
value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process; More...  
doublereal  IMS_gamma_o_min_ 
gamma_o value for the cutoff process at the zero solvent point More...  
doublereal  IMS_gamma_k_min_ 
gamma_k minimum for the cutoff process at the zero solvent point More...  
doublereal  IMS_cCut_ 
Parameter in the polyExp cutoff treatment having to do with rate of exp decay. More...  
doublereal  IMS_slopefCut_ 
Parameter in the polyExp cutoff treatment. More...  
doublereal  IMS_slopegCut_ 
Parameter in the polyExp cutoff treatment. More...  
doublereal  MC_X_o_cutoff_ 
value of the solvent mole fraction that centers the cutoff polynomials for the cutoff =1 process; More...  
doublereal  MC_X_o_min_ 
gamma_o value for the cutoff process at the zero solvent point More...  
doublereal  MC_slopepCut_ 
Parameter in the Molality Exp cutoff treatment. More...  
doublereal  m_last_is 
Parameters in the polyExp cutoff treatment having to do with rate of exp decay  
doublereal  IMS_dfCut_ 
doublereal  IMS_efCut_ 
doublereal  IMS_afCut_ 
doublereal  IMS_bfCut_ 
doublereal  IMS_dgCut_ 
doublereal  IMS_egCut_ 
doublereal  IMS_agCut_ 
doublereal  IMS_bgCut_ 
Parameters in the Molality Exp cutoff treatment  
doublereal  MC_dpCut_ 
doublereal  MC_epCut_ 
doublereal  MC_apCut_ 
doublereal  MC_bpCut_ 
doublereal  MC_cpCut_ 
doublereal  CROP_ln_gamma_o_min 
doublereal  CROP_ln_gamma_o_max 
doublereal  CROP_ln_gamma_k_min 
doublereal  CROP_ln_gamma_k_max 
vector_int  CROP_speciesCropped_ 
This is a booleantype vector indicating whether a species's activity coefficient is in the cropped regime. More...  
Mechanical Equation of State Properties  
virtual void  setDensity (const doublereal rho) 
Set the internally stored density (kg/m^3) of the phase. More...  
virtual void  setMolarDensity (const doublereal conc) 
Set the internally stored molar density (kmol/m^3) for the phase. More...  
void  calcDensity () 
Calculate the density of the mixture using the partial molar volumes and mole fractions as input. More...  
Additional Inherited Members  
Protected Member Functions inherited from MolalityVPSSTP  
virtual void  getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const 
Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More...  
Protected Member Functions inherited from VPStandardStateTP  
virtual void  _updateStandardStateThermo () const 
Updates the standard state thermodynamic functions at the current T and P of the solution. More...  
virtual void  invalidateCache () 
Invalidate any cached values which are normally updated only when a change in state is detected. More...  
const vector_fp &  Gibbs_RT_ref () const 
Protected Member Functions inherited from Phase  
void  setMolecularWeight (const int k, const double mw) 
Set the molecular weight of a single species to a given value. More...  
virtual void  compositionChanged () 
Apply changes to the state which are needed after the composition changes. More...  
Protected Attributes inherited from MolalityVPSSTP  
size_t  m_indexSolvent 
Index of the solvent. More...  
int  m_pHScalingType 
Scaling to be used for output of singleion species activity coefficients. More...  
size_t  m_indexCLM 
Index of the phScale species. More...  
doublereal  m_weightSolvent 
Molecular weight of the Solvent. More...  
doublereal  m_xmolSolventMIN 
doublereal  m_Mnaught 
This is the multiplication factor that goes inside log expressions involving the molalities of species. More...  
vector_fp  m_molalities 
Current value of the molalities of the species in the phase. More...  
Protected Attributes inherited from VPStandardStateTP  
doublereal  m_Pcurrent 
Current value of the pressure  state variable. More...  
doublereal  m_Tlast_ss 
The last temperature at which the standard statethermodynamic properties were calculated at. More...  
doublereal  m_Plast_ss 
The last pressure at which the Standard State thermodynamic properties were calculated at. More...  
doublereal  m_P0 
std::unique_ptr< VPSSMgr >  m_VPSS_ptr 
Pointer to the VPSS manager that calculates all of the standard state info efficiently. More...  
std::vector< std::unique_ptr< PDSS > >  m_PDSS_storage 
Storage for the PDSS objects for the species. More...  
Protected Attributes inherited from ThermoPhase  
MultiSpeciesThermo *  m_spthermo 
Pointer to the calculation manager for species referencestate thermodynamic properties. More...  
std::vector< const XML_Node * >  m_speciesData 
Vector of pointers to the species databases. More...  
doublereal  m_phi 
Stored value of the electric potential for this phase. Units are Volts. More...  
vector_fp  m_lambdaRRT 
Vector of element potentials. Length equal to number of elements. More...  
bool  m_hasElementPotentials 
Boolean indicating whether there is a valid set of saved element potentials for this phase. More...  
bool  m_chargeNeutralityNecessary 
Boolean indicating whether a charge neutrality condition is a necessity. More...  
int  m_ssConvention 
Contains the standard state convention. More...  
vector_fp  xMol_Ref 
Reference Mole Fraction Composition. More...  
doublereal  m_tlast 
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 
Number of species in the phase. More...  
size_t  m_ndim 
Dimensionality of the phase. More...  
vector_fp  m_speciesComp 
Atomic composition of the species. More...  
vector_fp  m_speciesSize 
Vector of species sizes. More...  
vector_fp  m_speciesCharge 
Vector of species charges. length m_kk. More...  
std::map< std::string, shared_ptr< Species > >  m_species 
UndefElement::behavior  m_undefinedElementBehavior 
Flag determining behavior when adding species with an undefined element. More...  
Class HMWSoln represents a dilute or concentrated liquid electrolyte phase which obeys the Pitzer formulation for nonideality.
As a prerequisite to the specification of thermodynamic quantities, The concentrations of the ionic species are assumed to obey the electroneutrality condition.
The solvent is assumed to be liquid water. A real model for liquid water (IAPWS 1995 formulation) is used as its standard state. All standard state properties for the solvent are based on this real model for water, and involve function calls to the object that handles the real water model, Cantera::WaterPropsIAPWS.
The standard states for solutes are on the unit molality basis. Therefore, in the documentation below, the normal \( o \) superscript is replaced with the \( \triangle \) symbol. The reference state symbol is now \( \triangle, ref \).
It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is resolved at this level.
For solutes that rely on ThermoPhase::m_spthermo, are assumed to have an incompressible standard state mechanical property. In other words, the molar volumes are independent of temperature and pressure.
For these incompressible, standard states, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standardstate enthalpy, the term \( P_0 \hat v\) is subtracted from the specified molar enthalpy to compute the molar internal energy. The entropy is assumed to be independent of the pressure.
The enthalpy function is given by the following relation.
\[ h^\triangle_k(T,P) = h^{\triangle,ref}_k(T) + \tilde{v}_k \left( P  P_{ref} \right) \]
For an incompressible, stoichiometric substance, the molar internal energy is independent of pressure. Since the thermodynamic properties are specified by giving the standardstate enthalpy, the term \( P_{ref} \tilde v\) is subtracted from the specified reference molar enthalpy to compute the molar internal energy.
\[ u^\triangle_k(T,P) = h^{\triangle,ref}_k(T)  P_{ref} \tilde{v}_k \]
The solute standard state heat capacity and entropy are independent of pressure. The solute standard state Gibbs free energy is obtained from the enthalpy and entropy functions.
The vector Phase::m_speciesSize[] is used to hold the base values of species sizes. These are defined as the molar volumes of species at infinite dilution at 300 K and 1 atm of water. m_speciesSize are calculated during the initialization of the HMWSoln object and are then not touched.
The current model assumes that an incompressible molar volume for all solutes. The molar volume for the water solvent, however, is obtained from a pure water equation of state, waterSS. Therefore, the water standard state varies with both T and P. It is an error to request standard state water properties at a T and P where the water phase is not a stable phase, i.e., beyond its spinodal curve.
Chemical potentials of the solutes, \( \mu_k \), and the solvent, \( \mu_o \), which are based on the molality form, have the following general format:
\[ \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} \frac{m_k}{m^\triangle}) \]
\[ \mu_o = \mu^o_o(T,P) + RT ln(a_o) \]
where \( \gamma_k^{\triangle} \) is the molality based activity coefficient for species \(k\).
Individual activity coefficients of ions can not be independently measured. Instead, only binary pairs forming electroneutral solutions can be measured. This problem leads to a redundancy in the evaluation of species standard state properties. The redundancy issue is resolved by setting the standard state chemical potential enthalpy, entropy, and volume for the hydrogen ion, H+, to zero, for every temperature and pressure. After this convention is applied, all other standard state properties of ionic species contain meaningful information.
Most of the parameterizations within the model use the ionic strength as a key variable. The ionic strength, \( I\) is defined as follows
\[ I = \frac{1}{2} \sum_k{m_k z_k^2} \]
\( m_k \) is the molality of the kth species. \( z_k \) is the charge of the kth species. Note, the ionic strength is a defined units quantity. The molality has defined units of gmol kg1, and therefore the ionic strength has units of sqrt(gmol/kg).
In some instances, from some authors, a different formulation is used for the ionic strength in the equations below. The different formulation is due to the possibility of the existence of weak acids and how association wrt to the weak acid equilibrium relation affects the calculation of the activity coefficients via the assumed value of the ionic strength.
If we are to assume that the association reaction doesn't have an effect on the ionic strength, then we will want to consider the associated weak acid as in effect being fully dissociated, when we calculate an effective value for the ionic strength. We will call this calculated value, the stoichiometric ionic strength, \( I_s \), putting a subscript s to denote it from the more straightforward calculation of \( I \).
\[ I_s = \frac{1}{2} \sum_k{m_k^s z_k^2} \]
Here, \( m_k^s \) is the value of the molalities calculated assuming that all weak acidbase pairs are in their fully dissociated states. This calculation may be simplified by considering that the weakly associated acid may be made up of two charged species, k1 and k2, each with their own charges, obeying the following relationship:
\[ z_k = z_{k1} + z_{k2} \]
Then, we may only need to specify one charge value, say, \( z_{k1}\), the cation charge number, in order to get both numbers, since we have already specified \( z_k \) in the definition of original species. Then, the stoichiometric ionic strength may be calculated via the following formula.
\[ I_s = \frac{1}{2} \left(\sum_{k,ions}{m_k z_k^2}+ \sum_{k,weak_assoc}(m_k z_{k1}^2 + m_k z_{k2}^2) \right) \]
The specification of which species are weakly associated acids is made in the input file via the stoichIsMods
XML block, where the charge for k1 is also specified. An example is given below:
Because we need the concept of a weakly associated acid in order to calculated \( I_s \) we need to catalog all species in the phase. This is done using the following categories:
cEST_solvent
Solvent species (neutral)cEST_chargedSpecies
Charged species (charged)cEST_weakAcidAssociated
Species which can break apart into charged species. It may or may not be charged. These may or may not be be included in the species solution vector.cEST_strongAcidAssociated
Species which always breaks apart into charged species. It may or may not be charged. Normally, these aren't included in the speciation vector.cEST_polarNeutral
Polar neutral speciescEST_nonpolarNeutral
Non polar neutral speciesPolar and nonpolar neutral species are differentiated, because some additions to the activity coefficient expressions distinguish between these two types of solutes. This is the socalled saltout effect.
The type of species is specified in the electrolyteSpeciesType
XML block. Note, this is not considered a part of the specification of the standard state for the species, at this time. Therefore, this information is put under the activityCoefficient
XML block. An example is given below
Much of the species electrolyte type information is inferred from other information in the input file. For example, as species which is charged is given the "chargedSpecies" default category. A neutral solute species is put into the "nonpolarNeutral" category by default.
Pitzer's formulation may best be represented as a specification of the excess Gibbs free energy, \( G^{ex} \), defined as the deviation of the total Gibbs free energy from that of an ideal molal solution.
\[ G = G^{id} + G^{ex} \]
The ideal molal solution contribution, not equal to an ideal solution contribution and in fact containing a singularity at the zero solvent mole fraction limit, is given below.
\[ G^{id} = n_o \mu^o_o + \sum_{k\ne o} n_k \mu_k^{\triangle} + \tilde{M}_o n_o ( RT (\sum{m_i(\ln(m_i)1)})) \]
From the excess Gibbs free energy formulation, the activity coefficient expression and the osmotic coefficient expression for the solvent may be defined, by taking the appropriate derivatives. Using this approach guarantees that the entire system will obey the GibbsDuhem relations.
Pitzer employs the following general expression for the excess Gibbs free energy
\[ \begin{array}{cclc} \frac{G^{ex}}{\tilde{M}_o n_o RT} &= & \left( \frac{4A_{Debye}I}{3b} \right) \ln(1 + b \sqrt{I}) + 2 \sum_c \sum_a m_c m_a B_{ca} + \sum_c \sum_a m_c m_a Z C_{ca} \\&& + \sum_{c < c'} \sum m_c m_{c'} \left[ 2 \Phi_{c{c'}} + \sum_a m_a \Psi_{c{c'}a} \right] + \sum_{a < a'} \sum m_a m_{a'} \left[ 2 \Phi_{a{a'}} + \sum_c m_c \Psi_{a{a'}c} \right] \\&& + 2 \sum_n \sum_c m_n m_c \lambda_{nc} + 2 \sum_n \sum_a m_n m_a \lambda_{na} + 2 \sum_{n < n'} \sum m_n m_{n'} \lambda_{n{n'}} + \sum_n m^2_n \lambda_{nn} \end{array} \]
a is a subscript over all anions, c is a subscript extending over all cations, and i is a subscript that extends over all anions and cations. n is a subscript that extends only over neutral solute molecules. The second line contains cross terms where cations affect cations and/or cation/anion pairs, and anions affect anions or cation/anion pairs. Note part of the coefficients, \( \Phi_{c{c'}} \) and \( \Phi_{a{a'}} \) stem from the theory of unsymmetrical mixing of electrolytes with different charges. This theory depends on the total ionic strength of the solution, and therefore, \( \Phi_{c{c'}} \) and \( \Phi_{a{a'}} \) will depend on I, the ionic strength. \( B_{ca}\) is a strong function of the total ionic strength, I, of the electrolyte. The rest of the coefficients are assumed to be independent of the molalities or ionic strengths. However, all coefficients are potentially functions of the temperature and pressure of the solution.
A is the DebyeHuckel constant. Its specification is described in its own section below.
\( I\) is the ionic strength of the solution, and is given by:
\[ I = \frac{1}{2} \sum_k{m_k z_k^2} \]
In contrast to several other DebyeHuckel implementations (see DebyeHuckel), the parameter \( b\) in the above equation is a constant that does not vary with respect to ion identity. This is an important simplification as it avoids troubles with satisfaction of the GibbsDuhem analysis.
The function \( Z \) is given by
\[ Z = \sum_i m_i \left z_i \right \]
The value of \( B_{ca}\) is given by the following function
\[ B_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} g(\alpha^{(1)}_{ca} \sqrt{I}) + \beta^{(2)}_{ca} g(\alpha^{(2)}_{ca} \sqrt{I}) \]
where
\[ g(x) = 2 \frac{(1  (1 + x)\exp[x])}{x^2} \]
The formulation for \( B_{ca}\) combined with the formulation of the Debye Huckel term in the eqn. for the excess Gibbs free energy stems essentially from an empirical fit to the ionic strength dependent data based over a wide sampling of binary electrolyte systems. \( C_{ca} \), \( \lambda_{nc} \), \( \lambda_{na} \), \( \lambda_{nn} \), \( \Psi_{c{c'}a} \), \( \Psi_{a{a'}c} \) are experimentally derived coefficients that may have pressure and/or temperature dependencies.
The \( \Phi_{c{c'}} \) and \( \Phi_{a{a'}} \) formulations are slightly more complicated. \( b \) is a universal constant defined to be equal to \( 1.2\ kg^{1/2}\ gmol^{1/2} \). The exponential coefficient \( \alpha^{(1)}_{ca} \) is usually fixed at \( \alpha^{(1)}_{ca} = 2.0\ kg^{1/2} gmol^{1/2}\) except for 22 electrolytes, while other parameters were fit to experimental data. For 22 electrolytes, \( \alpha^{(1)}_{ca} = 1.4\ kg^{1/2}\ gmol^{1/2}\) is used in combination with either \( \alpha^{(2)}_{ca} = 12\ kg^{1/2}\ gmol^{1/2}\) or \( \alpha^{(2)}_{ca} = k A_\psi \), where k is a constant. For electrolytes other than 22 electrolytes the \( \beta^{(2)}_{ca} g(\alpha^{(2)}_{ca} \sqrt{I}) \) term is not used in the fitting procedure; it is only used for divalent metal solfates and other highvalence electrolytes which exhibit significant association at low ionic strengths.
The \( \beta^{(0)}_{ca} \), \( \beta^{(1)}_{ca}\), \( \beta^{(2)}_{ca} \), and \( C_{ca} \) binary coefficients are referred to as ion interaction or Pitzer parameters. These Pitzer parameters may vary with temperature and pressure but they do not depend on the ionic strength. Their values and temperature derivatives of their values have been tabulated for a range of electrolytes
The \( \Phi_{c{c'}} \) and \( \Phi_{a{a'}} \) contributions, which capture cationcation and anionanion interactions, also have an ionic strength dependence.
Ternary contributions \( \Psi_{c{c'}a} \) and \( \Psi_{a{a'}c} \) have been measured also for some systems. The success of the Pitzer method lies in its ability to model nonlinear activity coefficients of complex multicomponent systems with just binary and minor ternary contributions, which can be independently measured in binary or ternary subsystems.
The formulas for activity coefficients of solutes may be obtained by taking the following derivative of the excess Gibbs Free Energy formulation described above:
\[ \ln(\gamma_k^\triangle) = \frac{d\left( \frac{G^{ex}}{M_o n_o RT} \right)}{d(m_k)}\Bigg_{n_i} \]
In the formulas below the following conventions are used. The subscript M refers to a particular cation. The subscript X refers to a particular anion, whose activity is being currently evaluated. the subscript a refers to a summation over all anions in the solution, while the subscript c refers to a summation over all cations in the solutions.
The activity coefficient for a particular cation M is given by
\[ \ln(\gamma_M^\triangle) = z_M^2(F) + \sum_a m_a \left( 2 B_{Ma} + Z C_{Ma} \right) + z_M \left( \sum_a \sum_c m_a m_c C_{ca} \right) + \sum_c m_c \left[ 2 \Phi_{Mc} + \sum_a m_a \Psi_{Mca} \right] + \sum_{a < a'} \sum m_a m_{a'} \Psi_{Ma{a'}} + 2 \sum_n m_n \lambda_{nM} \]
The activity coefficient for a particular anion X is given by
\[ \ln(\gamma_X^\triangle) = z_X^2(F) + \sum_a m_c \left( 2 B_{cX} + Z C_{cX} \right) + \leftz_X \right \left( \sum_a \sum_c m_a m_c C_{ca} \right) + \sum_a m_a \left[ 2 \Phi_{Xa} + \sum_c m_c \Psi_{cXa} \right] + \sum_{c < c'} \sum m_c m_{c'} \Psi_{c{c'}X} + 2 \sum_n m_n \lambda_{nM} \]
where the function \( F \) is given by
\[ F =  A_{\phi} \left[ \frac{\sqrt{I}}{1 + b \sqrt{I}} + \frac{2}{b} \ln{\left(1 + b\sqrt{I}\right)} \right] + \sum_a \sum_c m_a m_c B'_{ca} + \sum_{c < c'} \sum m_c m_{c'} \Phi'_{c{c'}} + \sum_{a < a'} \sum m_a m_{a'} \Phi'_{a{a'}} \]
We have employed the definition of \( A_{\phi} \), also used by Pitzer which is equal to
\[ A_{\phi} = \frac{A_{Debye}}{3} \]
In the above formulas, \( \Phi'_{c{c'}} \) and \( \Phi'_{a{a'}} \) are the ionic strength derivatives of \( \Phi_{c{c'}} \) and \( \Phi_{a{a'}} \), respectively.
The function \( B'_{MX} \) is defined as:
\[ B'_{MX} = \left( \frac{\beta^{(1)}_{MX} h(\alpha^{(1)}_{MX} \sqrt{I})}{I} \right) \left( \frac{\beta^{(2)}_{MX} h(\alpha^{(2)}_{MX} \sqrt{I})}{I} \right) \]
where \( h(x) \) is defined as
\[ h(x) = g'(x) \frac{x}{2} = \frac{2\left(1  \left(1 + x + \frac{x^2}{2} \right)\exp(x) \right)}{x^2} \]
The activity coefficient for neutral species N is given by
\[ \ln(\gamma_N^\triangle) = 2 \left( \sum_i m_i \lambda_{iN}\right) \]
The activity for the solvent water, \( a_o \), is not independent and must be determined either from the GibbsDuhem relation or from taking the appropriate derivative of the same excess Gibbs free energy function as was used to formulate the solvent activity coefficients. Pitzer's description follows the later approach to derive a formula for the osmotic coefficient, \( \phi \).
\[ \phi  1 =  \left( \frac{d\left(\frac{G^{ex}}{RT} \right)}{d(\tilde{M}_o n_o)} \right) \frac{1}{\sum_{i \ne 0} m_i} \]
The osmotic coefficient may be related to the water activity by the following relation:
\[ \phi =  \frac{1}{\tilde{M}_o \sum_{i \neq o} m_i} \ln(a_o) =  \frac{n_o}{\sum_{i \neq o}n_i} \ln(a_o) \]
The result is the following
\[ \begin{array}{ccclc} \phi  1 &= & \frac{2}{\sum_{i \ne 0} m_i} \bigg[ &  A_{\phi} \frac{I^{3/2}}{1 + b \sqrt{I}} + \sum_c \sum_a m_c m_a \left( B^{\phi}_{ca} + Z C_{ca}\right) \\&&& + \sum_{c < c'} \sum m_c m_{c'} \left[ \Phi^{\phi}_{c{c'}} + \sum_a m_a \Psi_{c{c'}a} \right] + \sum_{a < a'} \sum m_a m_{a'} \left[ \Phi^{\phi}_{a{a'}} + \sum_c m_c \Psi_{a{a'}c} \right] \\&&& + \sum_n \sum_c m_n m_c \lambda_{nc} + \sum_n \sum_a m_n m_a \lambda_{na} + \sum_{n < n'} \sum m_n m_{n'} \lambda_{n{n'}} + \frac{1}{2} \left( \sum_n m^2_n \lambda_{nn}\right) \bigg] \end{array} \]
It can be shown that the expression
\[ B^{\phi}_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} \exp{( \alpha^{(1)}_{ca} \sqrt{I})} + \beta^{(2)}_{ca} \exp{( \alpha^{(2)}_{ca} \sqrt{I} )} \]
is consistent with the expression \( B_{ca} \) in the \( G^{ex} \) expression after carrying out the derivative wrt \( m_M \).
Also taking into account that \( {\Phi}_{c{c'}} \) and \( {\Phi}_{a{a'}} \) has an ionic strength dependence.
\[ \Phi^{\phi}_{c{c'}} = {\Phi}_{c{c'}} + I \frac{d{\Phi}_{c{c'}}}{dI} \]
\[ \Phi^{\phi}_{a{a'}} = \Phi_{a{a'}} + I \frac{d\Phi_{a{a'}}}{dI} \]
In general most of the coefficients introduced in the previous section may have a temperature and pressure dependence. The temperature and pressure dependence of these coefficients strongly influence the value of the excess Enthalpy and excess Volumes of Pitzer solutions. Therefore, these are readily measurable quantities. HMWSoln provides several different methods for putting these dependencies into the coefficients. HMWSoln has an implementation described by Silverter and Pitzer (1977), which was used to fit experimental data for NaCl over an extensive range, below the critical temperature of water. They found a temperature functional form for fitting the 3 following coefficients that describe the Pitzer parameterization for a single salt to be adequate to describe how the excess Gibbs free energy values for the binary salt changes with respect to temperature. The following functional form was used to fit the temperature dependence of the Pitzer Coefficients for each cation  anion pair, M X.
\[ \beta^{(0)}_{MX} = q^{b0}_0 + q^{b0}_1 \left( T  T_r \right) + q^{b0}_2 \left( T^2  T_r^2 \right) + q^{b0}_3 \left( \frac{1}{T}  \frac{1}{T_r}\right) + q^{b0}_4 \ln \left( \frac{T}{T_r} \right) \]
\[ \beta^{(1)}_{MX} = q^{b1}_0 + q^{b1}_1 \left( T  T_r \right) + q^{b1}_{2} \left( T^2  T_r^2 \right) \]
\[ C^{\phi}_{MX} = q^{Cphi}_0 + q^{Cphi}_1 \left( T  T_r \right) + q^{Cphi}_2 \left( T^2  T_r^2 \right) + q^{Cphi}_3 \left( \frac{1}{T}  \frac{1}{T_r}\right) + q^{Cphi}_4 \ln \left( \frac{T}{T_r} \right) \]
where
\[ C^{\phi}_{MX} = 2 {\left z_M z_X \right}^{1/2} C_{MX} \]
In later papers, Pitzer has added additional temperature dependencies to all of the other remaining second and third order virial coefficients. Some of these dependencies are justified and motivated by theory. Therefore, a formalism wherein all of the coefficients in the base theory have temperature dependencies associated with them has been implemented within the HMWSoln object. Much of the formalism, however, has been unexercised.
In the HMWSoln object, the temperature dependence of the Pitzer parameters are specified in the following way.
The temperature dependence is specified in an attributes field in the activityCoefficients
XML block, called TempModel
. Permissible values for that attribute are CONSTANT
, COMPLEX1
, and LINEAR
.
The specification of the binary interaction between a cation and an anion is given by the coefficients, \( B_{MX}\) and \( C_{MX}\) The specification of \( B_{MX}\) is a function of \(\beta^{(0)}_{MX} \), \(\beta^{(1)}_{MX} \), \(\beta^{(2)}_{MX} \), \(\alpha^{(1)}_{MX} \), and \(\alpha^{(2)}_{MX} \). \( C_{MX}\) is calculated from \(C^{\phi}_{MX} \) from the formula above. All of the underlying coefficients are specified in the XML element block binarySaltParameters
, which has the attribute cation
and anion
to identify the interaction. XML elements named beta0, beta1, beta2, Cphi, Alpha1, Alpha2
within each binarySaltParameters
block specify the parameters. Within each of these blocks multiple parameters describing temperature or pressure dependence are serially listed in the order that they appear in the equation in this document. An example of the beta0
block that fits the COMPLEX1
temperature dependence given above is
The parameters for \( \beta^{(0)}\) fit the following equation:
\[ \beta^{(0)} = q_0^{{\beta}0} + q_1^{{\beta}0} \left( T  T_r \right) + q_2^{{\beta}0} \left( T^2  T_r^2 \right) + q_3^{{\beta}0} \left( \frac{1}{T}  \frac{1}{T_r} \right) + q_4^{{\beta}0} \ln \left( \frac{T}{T_r} \right) \]
This same COMPLEX1
temperature dependence given above is used for the following parameters: \( \beta^{(0)}_{MX} \), \( \beta^{(1)}_{MX} \), \( \beta^{(2)}_{MX} \), \( \Theta_{cc'} \), \(\Theta_{aa'} \), \( \Psi_{c{c'}a} \) and \( \Psi_{ca{a'}} \).
The previous section contained the functions, \( \Phi_{c{c'}} \), \( \Phi_{a{a'}} \) and their derivatives wrt the ionic strength, \( \Phi'_{c{c'}} \) and \( \Phi'_{a{a'}} \). Part of these terms come from theory.
Since like charged ions repel each other and are generally not near each other, the virial coefficients for samecharged ions are small. However, Pitzer doesn't ignore these in his formulation. Relatively larger and longer range terms between likecharged ions exist however, which appear only for unsymmetrical mixing of samesign charged ions with different charges. \( \Phi_{ij} \), where \( ij \) is either \( a{a'} \) or \( c{c'} \) is given by
\[ {\Phi}_{ij} = \Theta_{ij} + \,^E \Theta_{ij}(I) \]
\( \Theta_{ij} \) is the small virial coefficient expansion term. Dependent in general on temperature and pressure, its ionic strength dependence is ignored in Pitzer's approach. \( \,^E\Theta_{ij}(I) \) accounts for the electrostatic unsymmetrical mixing effects and is dependent only on the charges of the ions i, j, the total ionic strength and on the dielectric constant and density of the solvent. This seems to be a relatively well documented part of the theory. They theory below comes from Pitzer summation (Pitzer) in the appendix. It's also mentioned in Bethke's book (Bethke), and the equations are summarized in Harvie & Weare (1980). Within the code, \( \,^E\Theta_{ij}(I) \) is evaluated according to the algorithm described in Appendix B [Pitzer] as
\[ \,^E\Theta_{ij}(I) = \left( \frac{z_i z_j}{4I} \right) \left( J(x_{ij})  \frac{1}{2} J(x_{ii})  \frac{1}{2} J(x_{jj}) \right) \]
where \( x_{ij} = 6 z_i z_j A_{\phi} \sqrt{I} \) and
\[ J(x) = \frac{1}{x} \int_0^{\infty}{\left( 1 + q + \frac{1}{2} q^2  e^q \right) y^2 dy} \]
and \( q =  (\frac{x}{y}) e^{y} \). \( J(x) \) is evaluated by numerical integration.
The \( \Theta_{ij} \) term is a constant that is specified by the XML element thetaCation
and thetaAnion
, which has the attribute cation1
, cation2
and anion1
, anion2
respectively to identify the interaction. No temperature or pressure dependence of this parameter is currently allowed. An example of the block is presented below.
The \( \Psi_{c{c'}a} \) and \( \Psi_{ca{a'}} \) terms represent ternary interactions between two cations and an anion and two anions and a cation, respectively. In Pitzer's implementation these terms are usually small in absolute size. Currently these parameters do not have any dependence on temperature, pressure, or ionic strength.
Their values are input using the XML element psiCommonCation
and psiCommonAnion
. The species id's are specified in attribute fields in the XML element. The fields cation
, anion1
, and anion2
are used for psiCommonCation
. The fields anion
, cation1
and cation2
are used for psiCommonAnion
. An example block is given below. The Theta
field below is a duplicate of the thetaAnion
field mentioned above. The two fields are input into the same block for convenience, and because their data are highly correlated, in practice. It is an error for the two blocks to specify different information about thetaAnion (or thetaCation) in different blocks. It's ok to specify duplicate but consistent information in multiple blocks.
Binary virialcoefficientlike interactions between two neutral species may be specified in the \( \lambda_{mn} \) terms that appear in the formulas above. Currently these interactions are independent of temperature, pressure, and ionic strength. Also, currently, the neutrality of the species are not checked. Therefore, this interaction may involve charged species in the solution as well. The identity of the species is specified by the species1
and species2
attributes to the XML lambdaNeutral
node. These terms are symmetrical; species1
and species2
may be reversed and the term will be the same. An example is given below.
An example is given below.
An example activityCoefficients
XML block for this formulation is supplied below
In the equations above, the formula for \( A_{Debye} \) is needed. The HMWSoln object uses two methods for specifying these quantities. The default method is to assume that \( A_{Debye} \) is a constant, given in the initialization process, and stored in the member double, m_A_Debye. Optionally, a full water treatment may be employed that makes \( A_{Debye} \) a full function of T and P and creates nontrivial entries for the excess heat capacity, enthalpy, and excess volumes of solution.
\[ A_{Debye} = \frac{F e B_{Debye}}{8 \pi \epsilon R T} {\left( C_o \tilde{M}_o \right)}^{1/2} \]
where
\[ B_{Debye} = \frac{F} {{(\frac{\epsilon R T}{2})}^{1/2}} \]
Therefore:
\[ A_{Debye} = \frac{1}{8 \pi} {\left(\frac{2 N_a \rho_o}{1000}\right)}^{1/2} {\left(\frac{N_a e^2}{\epsilon R T }\right)}^{3/2} \]
Units = sqrt(kg/gmol)
where
Nominal value at 298 K and 1 atm = 1.172576 (kg/gmol)^(1/2) based on:
An example of a fixed value implementation is given below.
An example of a variable value implementation within the HMWSoln object is given below. The model attribute, "water", triggers the full implementation.
Temperature dependence of the activity coefficients leads to nonzero terms for the excess enthalpy and entropy of solution. This means that the partial molar enthalpies, entropies, and heat capacities are all nontrivial to compute. The following formulas are used.
The partial molar enthalpy, \( \bar s_k(T,P) \):
\[ \bar h_k(T,P) = h^{\triangle}_k(T,P)  R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT} \]
The solvent partial molar enthalpy is equal to
\[ \bar h_o(T,P) = h^{o}_o(T,P)  R T^2 \frac{d \ln(a_o)}{dT} = h^{o}_o(T,P) + R T^2 (\sum_{k \neq o} m_k) \tilde{M_o} (\frac{d \phi}{dT}) \]
The partial molar entropy, \( \bar s_k(T,P) \):
\[ \bar s_k(T,P) = s^{\triangle}_k(T,P)  R \ln( \gamma^{\triangle}_k \frac{m_k}{m^{\triangle}}))  R T \frac{d \ln(\gamma^{\triangle}_k) }{dT} \]
\[ \bar s_o(T,P) = s^o_o(T,P)  R \ln(a_o)  R T \frac{d \ln(a_o)}{dT} \]
The partial molar heat capacity, \( C_{p,k}(T,P)\):
\[ \bar C_{p,k}(T,P) = C^{\triangle}_{p,k}(T,P)  2 R T \frac{d \ln( \gamma^{\triangle}_k)}{dT}  R T^2 \frac{d^2 \ln(\gamma^{\triangle}_k) }{{dT}^2} \]
\[ \bar C_{p,o}(T,P) = C^o_{p,o}(T,P)  2 R T \frac{d \ln(a_o)}{dT}  R T^2 \frac{d^2 \ln(a_o)}{{dT}^2} \]
The pressure dependence of the activity coefficients leads to nonzero terms for the excess Volume of the solution. Therefore, the partial molar volumes are functions of the pressure derivatives of the activity coefficients.
\[ \bar V_k(T,P) = V^{\triangle}_k(T,P) + R T \frac{d \ln(\gamma^{\triangle}_k) }{dP} \]
\[ \bar V_o(T,P) = V^o_o(T,P) + R T \frac{d \ln(a_o)}{dP} \]
The majority of work for these functions take place in the internal routines that calculate the first and second derivatives of the log of the activity coefficients wrt temperature, s_update_dlnMolalityActCoeff_dT(), s_update_d2lnMolalityActCoeff_dT2(), and the first derivative of the log activity coefficients wrt pressure, s_update_dlnMolalityActCoeff_dP().
For the time being, we have set the standard concentration for all solute species in this phase equal to the default concentration of the solvent at the system temperature and pressure multiplied by Mnaught (kg solvent / gmol solvent). The solvent standard concentration is just equal to its standard state concentration.
This means that the kinetics operator essentially works on an generalized concentration basis (kmol / m3), with units for the kinetic rate constant specified as if all reactants (solvent or solute) are on a concentration basis (kmol /m3). The concentration will be modified by the activity coefficients.
For example, a bulkphase binary reaction between liquid solute species j and k, producing a new liquid solute species l would have the following equation for its rate of progress variable, \( R^1 \), which has units of kmol m3 s1.
\[ R^1 = k^1 C_j^a C_k^a = k^1 (C^o_o \tilde{M}_o a_j) (C^o_o \tilde{M}_o a_k) \]
where
\[ C_j^a = C^o_o \tilde{M}_o a_j \quad and \quad C_k^a = C^o_o \tilde{M}_o a_k \]
\( C_j^a \) is the activity concentration of species j, and \( C_k^a \) is the activity concentration of species k. \( C^o_o \) is the concentration of water at 298 K and 1 atm. \( \tilde{M}_o \) has units of kg solvent per gmol solvent and is equal to
\[ \tilde{M}_o = \frac{M_o}{1000} \]
\( a_j \) is the activity of species j at the current temperature and pressure and concentration of the liquid phase is given by the molality based activity coefficient multiplied by the molality of the jth species.
\[ a_j = \gamma_j^\triangle m_j = \gamma_j^\triangle \frac{n_j}{\tilde{M}_o n_o} \]
\(k^1 \) has units of m^3/kmol/s.
Therefore the generalized activity concentration of a solute species has the following form
\[ C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o} \]
The generalized activity concentration of the solvent has the same units, but it's a simpler form
\[ C_o^a = C^o_o a_o \]
The reverse rate constant can then be obtained from the law of microscopic reversibility and the equilibrium expression for the system.
\[ \frac{a_j a_k}{ a_l} = K^{o,1} = \exp(\frac{\mu^o_l  \mu^o_j  \mu^o_k}{R T} ) \]
\( K^{o,1} \) is the dimensionless form of the equilibrium constant.
\[ R^{1} = k^{1} C_l^a = k^{1} (C_o \tilde{M}_o a_l) \]
where
\[ k^{1} = k^1 K^{o,1} C_o \tilde{M}_o \]
\( k^{1} \) has units of 1/s.
Note, this treatment may be modified in the future, as events dictate.
The constructor for this phase is now located in the default ThermoFactory for Cantera. The following code snippet may be used to initialize the phase using the default construction technique within Cantera.
A new HMWSoln object may be created by the following code snippets:
or
or by the following call to importPhase():
The phase model name for this is called StoichSubstance. It must be supplied as the model attribute of the thermo XML element entry. Within the phase XML block, the density of the phase must be specified. An example of an XML file this phase is given below.
HMWSoln  (  ) 
Default Constructor.
Definition at line 27 of file HMWSoln.cpp.
Referenced by HMWSoln::duplMyselfAsThermoPhase().
HMWSoln  (  const std::string &  inputFile, 
const std::string &  id = "" 

) 
Construct and initialize an HMWSoln ThermoPhase object directly from an ASCII input file.
This constructor is a shell that calls the routine initThermo(), with a reference to the XML database to get the info for the phase.
inputFile  Name of the input file containing the phase XML data to set up the object 
id  ID of the phase in the input file. Defaults to the empty string. 
Definition at line 72 of file HMWSoln.cpp.
Construct and initialize an HMWSoln ThermoPhase object directly from an XML database.
phaseRef  XML phase node containing the description of the phase 
id  id attribute containing the name of the phase. (default is the empty string) 
Definition at line 118 of file HMWSoln.cpp.

virtual 
Duplication routine for objects which inherit from ThermoPhase.
This virtual routine can be used to duplicate ThermoPhase objects inherited from ThermoPhase even if the application only has a pointer to ThermoPhase to work with.
These routines are basically wrappers around the derived copy constructor.
Reimplemented from MolalityVPSSTP.
Definition at line 367 of file HMWSoln.cpp.
References HMWSoln::HMWSoln().
void constructPhaseFile  (  std::string  inputFile, 
std::string  id  
) 
Import, construct, and initialize a HMWSoln phase specification from an XML tree into the current object.
Definition at line 911 of file HMWSoln_input.cpp.
References Cantera::warn_deprecated().
void constructPhaseXML  (  XML_Node &  phaseNode, 
std::string  id  
) 
Import and initialize a HMWSoln phase specification in an XML tree into the current object.
Here we read an XML description of the phase. We import descriptions of the elements that make up the species in a phase. We import information about the species, including their reference state thermodynamic polynomials. We then freeze the state of the species.
Then, we read the species molar volumes from the XML tree to finish the initialization.
phaseNode  This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase. 
id  ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id. 
Definition at line 919 of file HMWSoln_input.cpp.
References Cantera::importPhase(), and Cantera::warn_deprecated().

virtual 
Equation of state type flag.
The base class returns zero. Subclasses should define this to return a unique nonzero value. Constants defined for this purpose are listed in mix_defs.h.
type()
instead. Reimplemented from ThermoPhase.
Definition at line 372 of file HMWSoln.cpp.
References Cantera::cHMWSoln0, HMWSoln::m_formGC, and Cantera::warn_deprecated().

inlinevirtual 
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 ThermoPhase.

virtual 
Molar enthalpy. Units: J/kmol.
Molar enthalpy of the solution. Units: J/kmol. (HKM > Bump up to Parent object)
Reimplemented from ThermoPhase.
Definition at line 395 of file HMWSoln.cpp.
References HMWSoln::getPartialMolarEnthalpies(), HMWSoln::m_tmpV, and Phase::mean_X().

virtual 
Excess molar enthalpy of the solution from the mixing process.
Units: J/ kmol.
Note this is kmol of the total solution.
Definition at line 401 of file HMWSoln.cpp.
References VPStandardStateTP::getEnthalpy_RT(), HMWSoln::getPartialMolarEnthalpies(), HMWSoln::m_gamma_tmp, Phase::m_kk, HMWSoln::m_tmpV, Phase::mean_X(), and ThermoPhase::RT().
Referenced by HMWSoln::relative_molal_enthalpy().

virtual 
Excess molar enthalpy of the solution from the mixing process on a molality basis.
Units: J/ (kmol add salt).
Note this is kmol of the guessed at salt composition
Definition at line 413 of file HMWSoln.cpp.
References Phase::charge(), Phase::getMoleFractions(), Phase::m_kk, HMWSoln::m_tmpV, Cantera::npos, and HMWSoln::relative_enthalpy().

virtual 
Molar entropy. Units: J/kmol/K.
Molar entropy of the solution. Units: J/kmol/K. For an ideal, constant partial molar volume solution mixture with pure species phases which exhibit zero volume expansivity:
\[ \hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T)  \hat R \sum_k X_k log(X_k) \]
The referencestate purespecies entropies \( \hat s^0_k(T,p_{ref}) \) are computed by the species thermodynamic property manager. The pure species entropies are independent of temperature since the volume expansivities are equal to zero.
(HKM > Bump up to Parent object)
Reimplemented from ThermoPhase.
Definition at line 453 of file HMWSoln.cpp.
References HMWSoln::getPartialMolarEntropies(), HMWSoln::m_tmpV, and Phase::mean_X().

virtual 
Molar Gibbs function. Units: J/kmol.
(HKM > Bump up to Parent object)
Reimplemented from ThermoPhase.
Definition at line 459 of file HMWSoln.cpp.
References HMWSoln::getChemPotentials(), HMWSoln::m_tmpV, and Phase::mean_X().

virtual 
Molar heat capacity at constant pressure. Units: J/kmol/K.
Reimplemented from ThermoPhase.
Definition at line 465 of file HMWSoln.cpp.
References HMWSoln::getPartialMolarCp(), HMWSoln::m_tmpV, and Phase::mean_X().

virtual 
Molar heat capacity at constant volume. Units: J/kmol/K.
(HKM > Bump up to Parent object)
Reimplemented from ThermoPhase.
Definition at line 471 of file HMWSoln.cpp.
References ThermoPhase::isothermalCompressibility().

protectedvirtual 
Calculate the density of the mixture using the partial molar volumes and mole fractions as input.
In this equation of state implementation, the density is a function only of the mole fractions. Therefore, it can't be an independent variable. Instead, the pressure is used as the independent variable. Functions which try to set the thermodynamic state by calling setDensity() may cause an exception to be thrown.The formula for this is
\[ \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}} \]
where \(X_k\) are the mole fractions, \(W_k\) are the molecular weights, and \(V_k\) are the pure species molar volumes.
Note, the basis behind this formula is that in an ideal solution the partial molar volumes are equal to the pure species molar volumes. We have additionally specified in this class that the pure species molar volumes are independent of temperature and pressure.
NOTE: This is a nonvirtual function, which is not a member of the ThermoPhase base class.
Reimplemented from VPStandardStateTP.
Definition at line 483 of file HMWSoln.cpp.
References PDSS::density(), ValueCache::getId(), HMWSoln::getPartialMolarVolumes(), ValueCache::getScalar(), Phase::m_cache, HMWSoln::m_densWaterSS, HMWSoln::m_tmpV, HMWSoln::m_waterSS, Phase::mean_X(), Phase::meanMolecularWeight(), VPStandardStateTP::pressure(), Phase::setDensity(), Phase::stateMFNumber(), Phase::temperature(), and CachedValue< T >::validate().

virtual 
Set the internally stored density (kg/m^3) of the phase.
Overridden setDensity() function is necessary because the density is not an independent variable.
This function will now throw an error condition.
Note, in general, setting the phase density is now a nonlinear calculation. P and T are the fundamental variables. This routine should be revamped to do the nonlinear problem.
May have to adjust the strategy here to make the eos for these materials slightly compressible, in order to create a condition where the density is a function of the pressure.
Now have a compressible ss equation for liquid water. Therefore, this phase is compressible. May still want to change the independent variable however.
rho  Input density (kg/m^3). 
Reimplemented from Phase.
Definition at line 502 of file HMWSoln.cpp.
References Phase::density().

virtual 
Set the internally stored molar density (kmol/m^3) for the phase.
Overridden setMolarDensity() function is necessary because of the underlying water model.
This function will now throw an error condition if the input isn't exactly equal to the current molar density.
conc  Input molar density (kmol/m^3). 
Reimplemented from Phase.
Definition at line 511 of file HMWSoln.cpp.

virtual 
This method returns an array of generalized activity concentrations.
The generalized activity concentrations, \( C_k^a\), are defined such that \( a_k = C^a_k / C^0_k, \) where \( C^0_k \) is a standard concentration defined below. These generalized concentrations are used by kinetics manager classes to compute the forward and reverse rates of elementary reactions.
The generalized activity concentration of a solute species has the following form
\[ C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o} \]
The generalized activity concentration of the solvent has the same units, but it's a simpler form
\[ C_o^a = C^o_o a_o \]
c  Array of generalized concentrations. The units are kmol m3 for both the solvent and the solute species 
Reimplemented from MolalityVPSSTP.
Definition at line 519 of file HMWSoln.cpp.

virtual 
Return the standard concentration for the kth species.
The standard concentration \( C^0_k \) used to normalize the activity (i.e., generalized) concentration for use
We have set the standard concentration for all solute species in this phase equal to the default concentration of the solvent at the system temperature and pressure multiplied by Mnaught (kg solvent / gmol solvent). The solvent standard concentration is just equal to its standard state concentration.
\[ C_j^0 = C^o_o \tilde{M}_o \quad and C_o^0 = C^o_o \]
The consequence of this is that the standard concentrations have unequal units between the solvent and the solute. However, both the solvent and the solute activity concentrations will have the same units of kmol/kg^3.
This means that the kinetics operator essentially works on an generalized concentration basis (kmol / m3), with units for the kinetic rate constant specified as if all reactants (solvent or solute) are on a concentration basis (kmol /m3). The concentration will be modified by the activity coefficients.
For example, a bulkphase binary reaction between liquid solute species j and k, producing a new liquid solute species l would have the following equation for its rate of progress variable, \( R^1 \), which has units of kmol m3 s1.
\[ R^1 = k^1 C_j^a C_k^a = k^1 (C^o_o \tilde{M}_o a_j) (C^o_o \tilde{M}_o a_k) \]
where
\[ C_j^a = C^o_o \tilde{M}_o a_j \quad and \quad C_k^a = C^o_o \tilde{M}_o a_k \]
\( C_j^a \) is the activity concentration of species j, and \( C_k^a \) is the activity concentration of species k. \( C^o_o \) is the concentration of water at 298 K and 1 atm. \( \tilde{M}_o \) has units of kg solvent per gmol solvent and is equal to
\[ \tilde{M}_o = \frac{M_o}{1000} \]
\( a_j \) is the activity of species j at the current temperature and pressure and concentration of the liquid phase is given by the molality based activity coefficient multiplied by the molality of the jth species.
\[ a_j = \gamma_j^\triangle m_j = \gamma_j^\triangle \frac{n_j}{\tilde{M}_o n_o} \]
\(k^1 \) has units of m^3/kmol/s.
Therefore the generalized activity concentration of a solute species has the following form
\[ C_j^a = C^o_o \frac{\gamma_j^\triangle n_j}{n_o} \]
The generalized activity concentration of the solvent has the same units, but it's a simpler form
\[ C_o^a = C^o_o a_o \]
k  Optional parameter indicating the species. The default is to assume this refers to species 0. 
k  Species index 
Reimplemented from MolalityVPSSTP.
Definition at line 532 of file HMWSoln.cpp.
References VPStandardStateTP::getStandardVolumes(), MolalityVPSSTP::m_indexSolvent, MolalityVPSSTP::m_Mnaught, and HMWSoln::m_tmpV.

virtual 
Get the array of nondimensional activities at the current solution temperature, pressure, and solution concentration.
We resolve this function at this level by calling on the activityConcentration function. However, derived classes may want to override this default implementation.
(note solvent is on molar scale).
ac  Output vector of activities. Length: m_kk. 
Reimplemented from MolalityVPSSTP.
Definition at line 542 of file HMWSoln.cpp.
References MolalityVPSSTP::m_indexSolvent, Phase::m_kk, HMWSoln::m_lnActCoeffMolal_Scaled, MolalityVPSSTP::m_molalities, Phase::moleFraction(), and VPStandardStateTP::updateStandardStateThermo().

virtual 
Get the species chemical potentials. Units: J/kmol.
This function returns a vector of chemical potentials of the species in solution.
\[ \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} m_k) \]
mu  Output vector of species chemical potentials. Length: m_kk. Units: J/kmol 
Reimplemented from ThermoPhase.
Definition at line 574 of file HMWSoln.cpp.
References VPStandardStateTP::getStandardChemPotentials(), MolalityVPSSTP::m_indexSolvent, Phase::m_kk, HMWSoln::m_lnActCoeffMolal_Scaled, MolalityVPSSTP::m_molalities, Phase::moleFraction(), ThermoPhase::RT(), and Cantera::SmallNumber.
Referenced by HMWSoln::gibbs_mole().

virtual 
Returns an array of partial molar enthalpies for the species in the mixture.
Units (J/kmol)
For this phase, the partial molar enthalpies are equal to the standard state enthalpies modified by the derivative of the molalitybased activity coefficient wrt temperature
\[ \bar h_k(T,P) = h^{\triangle}_k(T,P)  R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT} \]
The solvent partial molar enthalpy is equal to
\[ \bar h_o(T,P) = h^{o}_o(T,P)  R T^2 \frac{d \ln(a_o)}{dT} = h^{o}_o(T,P) + R T^2 (\sum_{k \neq o} m_k) \tilde{M_o} (\frac{d \phi}{dT}) \]
hbar  Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol. 
Reimplemented from ThermoPhase.
Definition at line 597 of file HMWSoln.cpp.
References VPStandardStateTP::getEnthalpy_RT(), HMWSoln::m_dlnActCoeffMolaldT_Scaled, Phase::m_kk, ThermoPhase::RT(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), and Phase::temperature().
Referenced by HMWSoln::enthalpy_mole(), and HMWSoln::relative_enthalpy().

virtual 
Returns an array of partial molar entropies of the species in the solution.
Units: J/kmol/K.
Maxwell's equations provide an answer for how calculate this (p.215 Smith and Van Ness)
d(chemPot_i)/dT = sbar_i
For this phase, the partial molar entropies are equal to the SS species entropies plus the ideal solution contribution plus complicated functions of the temperature derivative of the activity coefficients.
\[ \bar s_k(T,P) = s^{\triangle}_k(T,P)  R \ln( \gamma^{\triangle}_k \frac{m_k}{m^{\triangle}}))  R T \frac{d \ln(\gamma^{\triangle}_k) }{dT} \]
\[ \bar s_o(T,P) = s^o_o(T,P)  R \ln(a_o)  R T \frac{d \ln(a_o)}{dT} \]
sbar  Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K. 
Reimplemented from ThermoPhase.
Definition at line 616 of file HMWSoln.cpp.
References Cantera::GasConstant, VPStandardStateTP::getEntropy_R(), HMWSoln::m_dlnActCoeffMolaldT_Scaled, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, HMWSoln::m_lnActCoeffMolal_Scaled, MolalityVPSSTP::m_molalities, Phase::moleFraction(), ThermoPhase::RT(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), and Cantera::SmallNumber.
Referenced by HMWSoln::entropy_mole().

virtual 
Return an array of partial molar volumes for the species in the mixture.
Units: m^3/kmol.
For this solution, the partial molar volumes are functions of the pressure derivatives of the activity coefficients.
\[ \bar V_k(T,P) = V^{\triangle}_k(T,P) + R T \frac{d \ln(\gamma^{\triangle}_k) }{dP} \]
\[ \bar V_o(T,P) = V^o_o(T,P) + R T \frac{d \ln(a_o)}{dP} \]
vbar  Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol. 
Reimplemented from ThermoPhase.
Definition at line 653 of file HMWSoln.cpp.
References VPStandardStateTP::getStandardVolumes(), HMWSoln::m_dlnActCoeffMolaldP_Scaled, Phase::m_kk, ThermoPhase::RT(), and HMWSoln::s_update_dlnMolalityActCoeff_dP().
Referenced by HMWSoln::calcDensity().

virtual 
Return an array of partial molar heat capacities for the species in the mixture.
Units: J/kmol/K
The following formulas are implemented within the code.
\[ \bar C_{p,k}(T,P) = C^{\triangle}_{p,k}(T,P)  2 R T \frac{d \ln( \gamma^{\triangle}_k)}{dT}  R T^2 \frac{d^2 \ln(\gamma^{\triangle}_k) }{{dT}^2} \]
\[ \bar C_{p,o}(T,P) = C^o_{p,o}(T,P)  2 R T \frac{d \ln(a_o)}{dT}  R T^2 \frac{d^2 \ln(a_o)}{{dT}^2} \]
cpbar  Output vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K. 
Reimplemented from ThermoPhase.
Definition at line 666 of file HMWSoln.cpp.
References Cantera::GasConstant, VPStandardStateTP::getCp_R(), HMWSoln::m_d2lnActCoeffMolaldT2_Scaled, HMWSoln::m_dlnActCoeffMolaldT_Scaled, Phase::m_kk, ThermoPhase::RT(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), and Phase::temperature().
Referenced by HMWSoln::cp_mole().

virtual 
Get the saturation pressure for a given temperature.
Note the limitations of this function. Stability considerations concerning multiphase equilibrium are ignored in this calculation. Therefore, the call is made directly to the SS of water underneath. The object is put back into its original state at the end of the call.
T  Temperature (kelvin) 
Reimplemented from ThermoPhase.
Definition at line 686 of file HMWSoln.cpp.
References HMWSoln::m_waterSS, VPStandardStateTP::pressure(), PDSS::satPressure(), PDSS::setState_TP(), and Phase::temperature().

virtual 
The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see importPhase().
Reimplemented from MolalityVPSSTP.
Definition at line 901 of file HMWSoln_input.cpp.

virtual 
Initialize the phase parameters from an XML file.
This gets called from importPhase(). It processes the XML file after the species are set up. This is the main routine for reading in activity coefficient parameters.
phaseNode  This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase. 
id  ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id. 
Reimplemented from VPStandardStateTP.
Definition at line 926 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), XML_Node::hasChild(), XML_Node::id(), and PITZERFORM_BASE.

virtual 
Value of the Debye Huckel constant as a function of temperature and pressure.
A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
Units = sqrt(kg/gmol)
temperature  Temperature of the derivative calculation or 1 to indicate the current temperature 
pressure  Pressure of the derivative calculation or 1 to indicate the current pressure 
Definition at line 696 of file HMWSoln.cpp.
Referenced by HMWSoln::getUnscaledMolalityActivityCoefficients().

virtual 
Value of the derivative of the Debye Huckel constant with respect to temperature as a function of temperature and pressure.
A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
Units = sqrt(kg/gmol)
temperature  Temperature of the derivative calculation or 1 to indicate the current temperature 
pressure  Pressure of the derivative calculation or 1 to indicate the current pressure 
Definition at line 728 of file HMWSoln.cpp.
Referenced by HMWSoln::ADebye_L(), and HMWSoln::s_NBS_CLM_dlnMolalityActCoeff_dT().

virtual 
Value of the derivative of the Debye Huckel constant with respect to pressure, as a function of temperature and pressure.
A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
Units = sqrt(kg/gmol)
temperature  Temperature of the derivative calculation or 1 to indicate the current temperature 
pressure  Pressure of the derivative calculation or 1 to indicate the current pressure 
Definition at line 752 of file HMWSoln.cpp.
Referenced by HMWSoln::ADebye_V(), and HMWSoln::s_NBS_CLM_dlnMolalityActCoeff_dP().
double ADebye_L  (  double  temperature = 1.0 , 
double  pressure = 1.0 

)  const 
Return Pitzer's definition of A_L.
This is basically the derivative of the A_phi multiplied by 4 R T**2
A_Debye = (F e B_Debye) / (8 Pi epsilon R T) dA_phidT = d(A_Debye)/dT / 3.0 A_L = dA_phidT * (4 * R * T * T) Units = sqrt(kg/gmol) (RT)
temperature  Temperature of the derivative calculation or 1 to indicate the current temperature 
pressure  Pressure of the derivative calculation or 1 to indicate the current pressure 
Definition at line 784 of file HMWSoln.cpp.
References HMWSoln::dA_DebyedT_TP().
double ADebye_J  (  double  temperature = 1.0 , 
double  pressure = 1.0 

)  const 
Return Pitzer's definition of A_J.
This is basically the temperature derivative of A_L, and the second derivative of A_phi
A_Debye = (F e B_Debye) / (8 Pi epsilon R T) dA_phidT = d(A_Debye)/dT / 3.0 A_J = 2 A_L/T + 4 * R * T * T * d2(A_phi)/dT2 Units = sqrt(kg/gmol) (R)
temperature  Temperature of the derivative calculation or 1 to indicate the current temperature 
pressure  Pressure of the derivative calculation or 1 to indicate the current pressure 
Definition at line 806 of file HMWSoln.cpp.
double ADebye_V  (  double  temperature = 1.0 , 
double  pressure = 1.0 

)  const 
Return Pitzer's definition of A_V.
This is the derivative wrt pressure of A_phi multiplied by  4 R T
A_Debye = (F e B_Debye) / (8 Pi epsilon R T) dA_phidT = d(A_Debye)/dP / 3.0 A_V =  dA_phidP * (4 * R * T) Units = sqrt(kg/gmol) (RT) / Pascal
temperature  Temperature of the derivative calculation or 1 to indicate the current temperature 
pressure  Pressure of the derivative calculation or 1 to indicate the current pressure 
Definition at line 795 of file HMWSoln.cpp.
References HMWSoln::dA_DebyedP_TP().

virtual 
Value of the 2nd derivative of the Debye Huckel constant with respect to temperature as a function of temperature and pressure.
A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
Units = sqrt(kg/gmol)
temperature  Temperature of the derivative calculation or 1 to indicate the current temperature 
pressure  Pressure of the derivative calculation or 1 to indicate the current pressure 
Definition at line 818 of file HMWSoln.cpp.
Referenced by HMWSoln::s_NBS_CLM_d2lnMolalityActCoeff_dT2().
double AionicRadius  (  int  k = 0  )  const 
Reports the ionic radius of the kth species.
k  Species index 
Definition at line 844 of file HMWSoln.cpp.
References HMWSoln::m_Aionic.

inline 
Returns the form of the Pitzer parameterization used
Definition at line 1765 of file HMWSoln.h.
References HMWSoln::m_formPitzer.
void printCoeffs  (  )  const 
Print out all of the input Pitzer coefficients.
Definition at line 4155 of file HMWSoln.cpp.
References MolalityVPSSTP::calcMolalities(), Phase::charge(), Phase::getMoleFractions(), HMWSoln::m_Beta0MX_ij, HMWSoln::m_Beta1MX_ij, HMWSoln::m_Beta2MX_ij, HMWSoln::m_CounterIJ, HMWSoln::m_CphiMX_ij, Phase::m_kk, HMWSoln::m_molalitiesCropped, HMWSoln::m_Psi_ijk, HMWSoln::m_Theta_ij, HMWSoln::m_tmpV, HMWSoln::s_updatePitzer_CoeffWRTemp(), Phase::speciesName(), Cantera::writelog(), and Cantera::writelogf().

virtual 
Get the array of unscaled nondimensional molality based activity coefficients at the current solution temperature, pressure, and solution concentration.
See Denbigh p. 278 for a thorough discussion. This class must be overridden in classes which derive from MolalityVPSSTP. This function takes over from the molarbased activity coefficient calculation, getActivityCoefficients(), in derived classes.
acMolality  Output vector containing the molality based activity coefficients. length: m_kk. 
Reimplemented from MolalityVPSSTP.
Definition at line 561 of file HMWSoln.cpp.
References HMWSoln::A_Debye_TP(), Phase::m_kk, HMWSoln::m_lnActCoeffMolal_Unscaled, and VPStandardStateTP::updateStandardStateThermo().

private 
Apply the current phScale to a set of activity Coefficients.
See the Eq3/6 Manual for a thorough discussion.
Definition at line 4213 of file HMWSoln.cpp.
References AssertTrace, Phase::charge(), MolalityVPSSTP::m_indexCLM, Phase::m_kk, HMWSoln::m_lnActCoeffMolal_Scaled, HMWSoln::m_lnActCoeffMolal_Unscaled, MolalityVPSSTP::m_pHScalingType, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_lnMolalityActCoeff().

private 
Apply the current phScale to a set of derivatives of the activity Coefficients wrt temperature.
See the Eq3/6 Manual for a thorough discussion of the need
Definition at line 4228 of file HMWSoln.cpp.
References AssertTrace, Phase::charge(), HMWSoln::m_dlnActCoeffMolaldT_Scaled, HMWSoln::m_dlnActCoeffMolaldT_Unscaled, MolalityVPSSTP::m_indexCLM, Phase::m_kk, MolalityVPSSTP::m_pHScalingType, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_dlnMolalityActCoeff_dT().
Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dT().

private 
Apply the current phScale to a set of 2nd derivatives of the activity Coefficients wrt temperature.
See the Eq3/6 Manual for a thorough discussion of the need
Definition at line 4243 of file HMWSoln.cpp.
References AssertTrace, Phase::charge(), HMWSoln::m_d2lnActCoeffMolaldT2_Scaled, HMWSoln::m_d2lnActCoeffMolaldT2_Unscaled, MolalityVPSSTP::m_indexCLM, Phase::m_kk, MolalityVPSSTP::m_pHScalingType, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_d2lnMolalityActCoeff_dT2().
Referenced by HMWSoln::s_update_d2lnMolalityActCoeff_dT2().

private 
Apply the current phScale to a set of derivatives of the activity Coefficients wrt pressure.
See the Eq3/6 Manual for a thorough discussion of the need
Definition at line 4258 of file HMWSoln.cpp.
References AssertTrace, Phase::charge(), HMWSoln::m_dlnActCoeffMolaldP_Scaled, HMWSoln::m_dlnActCoeffMolaldP_Unscaled, MolalityVPSSTP::m_indexCLM, Phase::m_kk, MolalityVPSSTP::m_pHScalingType, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_dlnMolalityActCoeff_dP().
Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dP().

private 
Calculate the Chlorine activity coefficient on the NBS scale.
We assume here that the m_IionicMolality variable is up to date.
Definition at line 4273 of file HMWSoln.cpp.
References HMWSoln::m_IionicMolality.
Referenced by HMWSoln::applyphScale(), and HMWSoln::s_updateScaling_pHScaling().

private 
Calculate the temperature derivative of the Chlorine activity coefficient on the NBS scale.
We assume here that the m_IionicMolality variable is up to date.
Definition at line 4281 of file HMWSoln.cpp.
References HMWSoln::dA_DebyedT_TP(), and HMWSoln::m_IionicMolality.
Referenced by HMWSoln::s_updateScaling_pHScaling_dT().

private 
Calculate the second temperature derivative of the Chlorine activity coefficient on the NBS scale.
We assume here that the m_IionicMolality variable is up to date.
Definition at line 4288 of file HMWSoln.cpp.
References HMWSoln::d2A_DebyedT2_TP(), and HMWSoln::m_IionicMolality.
Referenced by HMWSoln::s_updateScaling_pHScaling_dT2().

private 
Calculate the pressure derivative of the Chlorine activity coefficient.
We assume here that the m_IionicMolality variable is up to date.
Definition at line 4295 of file HMWSoln.cpp.
References HMWSoln::dA_DebyedP_TP(), and HMWSoln::m_IionicMolality.
Referenced by HMWSoln::s_updateScaling_pHScaling_dP().

private 
Initialize all of the speciesdependent lengths in the object.
Definition at line 851 of file HMWSoln.cpp.
References HMWSoln::m_Aionic, HMWSoln::m_electrolyteSpeciesType, HMWSoln::m_formPitzerTemp, Phase::m_kk, HMWSoln::m_molalitiesCropped, HMWSoln::m_speciesCharge_Stoich, Phase::m_speciesSize, and HMWSoln::m_tmpV.

privatevirtual 
Apply the current phScale to a set of activity Coefficients or activities.
See the Eq3/6 Manual for a thorough discussion.
acMolality  input/Output vector containing the molality based activity coefficients. length: m_kk. 
Reimplemented from MolalityVPSSTP.
Definition at line 4199 of file HMWSoln.cpp.
References AssertTrace, Phase::charge(), MolalityVPSSTP::m_indexCLM, Phase::m_kk, HMWSoln::m_lnActCoeffMolal_Unscaled, MolalityVPSSTP::m_pHScalingType, Cantera::PHSCALE_NBS, Cantera::PHSCALE_PITZER, and HMWSoln::s_NBS_CLM_lnMolalityActCoeff().

private 
This function calculates the temperature derivative of the natural logarithm of the molality activity coefficients.
This function does all of the direct work. The solvent activity coefficient is on the molality scale. It's derivative is too.
Definition at line 2153 of file HMWSoln.cpp.
References HMWSoln::CROP_speciesCropped_, ValueCache::getId(), ValueCache::getScalar(), Phase::m_cache, HMWSoln::m_dlnActCoeffMolaldT_Unscaled, Phase::m_kk, VPStandardStateTP::pressure(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updateScaling_pHScaling_dT(), Phase::stateMFNumber(), Phase::temperature(), and CachedValue< T >::validate().
Referenced by HMWSoln::getPartialMolarCp(), HMWSoln::getPartialMolarEnthalpies(), and HMWSoln::getPartialMolarEntropies().

private 
This function calculates the temperature second derivative of the natural logarithm of the molality activity coefficients.
Definition at line 2767 of file HMWSoln.cpp.
References HMWSoln::CROP_speciesCropped_, ValueCache::getId(), ValueCache::getScalar(), Phase::m_cache, HMWSoln::m_d2lnActCoeffMolaldT2_Unscaled, Phase::m_kk, VPStandardStateTP::pressure(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updateScaling_pHScaling_dT2(), Phase::stateMFNumber(), Phase::temperature(), and CachedValue< T >::validate().
Referenced by HMWSoln::getPartialMolarCp().

private 
This function calculates the pressure derivative of the natural logarithm of the molality activity coefficients.
Assumes that the activity coefficients are current.
Definition at line 3373 of file HMWSoln.cpp.
References HMWSoln::CROP_speciesCropped_, ValueCache::getId(), ValueCache::getScalar(), Phase::m_cache, HMWSoln::m_dlnActCoeffMolaldP_Unscaled, Phase::m_kk, VPStandardStateTP::pressure(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updateScaling_pHScaling_dP(), Phase::stateMFNumber(), Phase::temperature(), and CachedValue< T >::validate().
Referenced by HMWSoln::getPartialMolarVolumes().

private 
This function will be called to update the internally stored natural logarithm of the molality activity coefficients.
Definition at line 4053 of file HMWSoln.cpp.
References MolalityVPSSTP::calcMolalities(), HMWSoln::IMS_gamma_k_min_, HMWSoln::IMS_gamma_o_min_, HMWSoln::IMS_lnActCoeffMolal_, HMWSoln::IMS_typeCutoff_, HMWSoln::IMS_X_o_cutoff_, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_xmolSolventMIN, and Phase::moleFraction().

private 
Calculate the Pitzer portion of the activity coefficients.
This is the main routine in the whole module. It calculates the molality based activity coefficients for the solutes, and the activity of water.
Definition at line 1457 of file HMWSoln.cpp.
References HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), Phase::charge(), HMWSoln::counterIJ_setup(), Cantera::debuglog(), HMWSoln::m_CounterIJ, HMWSoln::m_debugCalc, HMWSoln::m_gamma_tmp, HMWSoln::m_IionicMolality, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, MolalityVPSSTP::m_molalities, HMWSoln::m_molalitiesCropped, Cantera::writelog(), and Cantera::writelogf().

private 
Calculates the temperature derivative of the natural logarithm of the molality activity coefficients.
Public function makes sure that all dependent data is up to date, before calling a private function
Definition at line 2181 of file HMWSoln.cpp.
References HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), Phase::charge(), HMWSoln::counterIJ_setup(), Cantera::debuglog(), HMWSoln::m_CounterIJ, HMWSoln::m_debugCalc, HMWSoln::m_gamma_tmp, HMWSoln::m_IionicMolality, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, HMWSoln::m_molalitiesCropped, Cantera::writelog(), and Cantera::writelogf().
Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dT().

private 
This function calculates the temperature second derivative of the natural logarithm of the molality activity coefficients.
It is assumed that the Pitzer activity coefficient and first derivative routine are called immediately preceding the call to this routine.
Definition at line 2795 of file HMWSoln.cpp.
References HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), Phase::charge(), HMWSoln::counterIJ_setup(), Cantera::debuglog(), HMWSoln::m_CounterIJ, HMWSoln::m_debugCalc, HMWSoln::m_IionicMolality, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, HMWSoln::m_molalitiesCropped, Cantera::writelog(), and Cantera::writelogf().
Referenced by HMWSoln::s_update_d2lnMolalityActCoeff_dT2().

private 
Calculates the Pressure derivative of the natural logarithm of the molality activity coefficients.
It is assumed that the Pitzer activity coefficient and first derivative routine are called immediately preceding the calling of this routine.
Definition at line 3397 of file HMWSoln.cpp.
References HMWSoln::calc_lambdas(), HMWSoln::calc_thetas(), Phase::charge(), HMWSoln::counterIJ_setup(), Cantera::debuglog(), HMWSoln::m_CounterIJ, HMWSoln::m_debugCalc, HMWSoln::m_IionicMolality, MolalityVPSSTP::m_indexSolvent, Phase::m_kk, HMWSoln::m_molalitiesCropped, VPStandardStateTP::pressure(), Phase::temperature(), Cantera::writelog(), and Cantera::writelogf().
Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dP().

private 
Calculates the Pitzer coefficients' dependence on the temperature.
It will also calculate the temperature derivatives of the coefficients, as they are important in the calculation of the latent heats and the heat capacities of the mixtures.
doDerivs  If >= 1, then the routine will calculate the first derivative. If >= 2, the routine will calculate the first and second temperature derivative. default = 2 
Definition at line 1211 of file HMWSoln.cpp.
Referenced by HMWSoln::printCoeffs().

private 
Calculate the lambda interactions.
Calculate Elambda terms for charge combinations of like sign, using method of Pitzer (1975). This implementation is based on Bethke, Appendix 2.
is  Ionic strength 
Definition at line 3976 of file HMWSoln.cpp.
References HMWSoln::m_debugCalc, and Cantera::writelogf().
Referenced by HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

private 
Calculate etheta and etheta_prime.
This interaction accounts for the mixing effects of likesigned ions with different charges. This interaction will be nonzero for species with the same charge. this routine is not to be called for neutral species; it core dumps or error exits.
MEC implementation routine.
z1  charge of the first molecule 
z2  charge of the second molecule 
etheta  return pointer containing etheta 
etheta_prime  Return pointer containing etheta_prime. 
This routine uses the internal variables, elambda[] and elambda1[].
Definition at line 4027 of file HMWSoln.cpp.
References AssertThrowMsg, HMWSoln::elambda, and HMWSoln::elambda1.
Referenced by HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

private 
Set up a counter variable for keeping track of symmetric binary interactions amongst the solute species.
The purpose of this is to squeeze the ij parameters into a compressed single counter.
n = m_kk*i + j m_Counter[n] = counter
Definition at line 1188 of file HMWSoln.cpp.
References HMWSoln::m_CounterIJ, and Phase::m_kk.
Referenced by HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

private 
Calculate the cropped molalities.
This is an internal routine that calculates values of m_molalitiesCropped from m_molalities
Definition at line 1047 of file HMWSoln.cpp.
References Phase::charge(), Phase::m_kk, HMWSoln::m_maxIionicStrength, MolalityVPSSTP::m_molalities, HMWSoln::m_molalitiesAreCropped, HMWSoln::m_molalitiesCropped, and Cantera::npos.

private 
Process an XML node called "binarySaltParameters".
This node contains all of the parameters necessary to describe the Pitzer model for that particular binary salt. This function reads the XML file and writes the coefficients it finds to an internal data structures.
BinSalt  reference to the XML_Node named binarySaltParameters containing the anion  cation interaction 
Definition at line 49 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), and Cantera::npos.

private 
Process an XML node called "thetaAnion".
This node contains all of the parameters necessary to describe the binary interactions between two anions.
BinSalt  reference to the XML_Node named thetaAnion containing the anion  anion interaction 
Definition at line 235 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), and Cantera::npos.

private 
Process an XML node called "thetaCation".
This node contains all of the parameters necessary to describe the binary interactions between two cations.
BinSalt  reference to the XML_Node named thetaCation containing the cation  cation interaction 
Definition at line 311 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), and Cantera::npos.

private 
Process an XML node called "psiCommonAnion".
This node contains all of the parameters necessary to describe the ternary interactions between one anion and two cations.
BinSalt  reference to the XML_Node named psiCommonAnion containing the anion  cation1  cation2 interaction 
Definition at line 518 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), Cantera::fpValueCheck(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), Cantera::npos, and XML_Node::value().

private 
Process an XML node called "psiCommonCation".
This node contains all of the parameters necessary to describe the ternary interactions between one cation and two anions.
BinSalt  reference to the XML_Node named psiCommonCation containing the cation  anion1  anion2 interaction 
Definition at line 387 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), Cantera::fpValueCheck(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), Cantera::npos, and XML_Node::value().

private 
Process an XML node called "lambdaNeutral".
This node contains all of the parameters necessary to describe the binary interactions between one neutral species and any other species (neutral or otherwise) in the mechanism.
BinSalt  reference to the XML_Node named lambdaNeutral containing multiple Neutral  species interactions 
Definition at line 648 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), and Cantera::npos.

private 
Process an XML node called "MunnnNeutral".
This node contains all of the parameters necessary to describe the selfternary interactions for one neutral species.
BinSalt  reference to the XML_Node named Munnn containing the selfternary interaction 
Definition at line 722 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), and Cantera::npos.

private 
Process an XML node called "zetaCation".
This node contains all of the parameters necessary to describe the ternary interactions between one neutral, one cation, and one anion.
BinSalt  reference to the XML_Node named psiCommonCation containing the neutral  cation  anion interaction 
Definition at line 783 of file HMWSoln_input.cpp.
References XML_Node::attrib(), XML_Node::child(), Cantera::getFloatArray(), XML_Node::name(), XML_Node::nChildren(), and Cantera::npos.

private 
Process an XML node called "croppingCoefficients" for the cropping coefficients values.
acNode  Activity Coefficient XML Node 
Definition at line 876 of file HMWSoln_input.cpp.
References XML_Node::child(), Cantera::getOptionalFloat(), and XML_Node::hasChild().

private 
Precalculate the IMS Cutoff parameters for typeCutoff = 2.
Definition at line 1364 of file HMWSoln_input.cpp.

private 
Calculate molality cutoff parameters.
Definition at line 1413 of file HMWSoln_input.cpp.

staticprivate 
Utility function to assign an integer value from a string for the ElectrolyteSpeciesType field.
estString  string name of the electrolyte species type 
Definition at line 27 of file HMWSoln_input.cpp.
References Cantera::cEST_solvent.
int debugPrinting  (  ) 
Return int specifying the amount of debug printing.
Definition at line 4302 of file HMWSoln.cpp.
References HMWSoln::m_debugCalc.

private 
This is the form of the Pitzer parameterization used in this model.
The options are described at the top of this document, and in the general documentation. The list is repeated here:
PITZERFORM_BASE = 0 (only one supported atm)
Definition at line 1850 of file HMWSoln.h.
Referenced by HMWSoln::formPitzer().

private 
This is the form of the temperature dependence of Pitzer parameterization used in the model.
PITZER_TEMP_CONSTANT 0 PITZER_TEMP_LINEAR 1 PITZER_TEMP_COMPLEX1 2
Definition at line 1860 of file HMWSoln.h.
Referenced by HMWSoln::initLengths().

private 
Format for the generalized concentration:
0 = unity 1 = molar_volume 2 = solvent_volume (default)
The generalized concentrations can have three different forms depending on the value of the member attribute m_formGC, which is supplied in the constructor.
m_formGC  GeneralizedConc  StandardConc 

0  X_k  1.0 
1  X_k / V_k  1.0 / V_k 
2  X_k / V_N  1.0 / V_N 
The value and form of the generalized concentration will affect reaction rate constants involving species in this phase.
(HKM Note: Using option #1 may lead to spurious results and has been included only with warnings. The reason is that it molar volumes of electrolytes may often be negative. The molar volume of H+ is defined to be zero too. Either options 0 or 2 are the appropriate choice. Option 0 leads to bulk reaction rate constants which have units of s1. Option 2 leads to bulk reaction rate constants for bimolecular rxns which have units of m3 kmol1 s1.)
Definition at line 1890 of file HMWSoln.h.
Referenced by HMWSoln::eosType().

private 
Vector containing the electrolyte species type.
The possible types are:
Definition at line 1902 of file HMWSoln.h.
Referenced by HMWSoln::initLengths().

private 
a_k = Size of the ionic species in the DH formulation. units = meters
Definition at line 1905 of file HMWSoln.h.
Referenced by HMWSoln::AionicRadius(), and HMWSoln::initLengths().

mutableprivate 
Current value of the ionic strength on the molality scale Associated Salts, if present in the mechanism, don't contribute to the value of the ionic strength in this version of the Ionic strength.
Definition at line 1910 of file HMWSoln.h.
Referenced by HMWSoln::s_NBS_CLM_d2lnMolalityActCoeff_dT2(), HMWSoln::s_NBS_CLM_dlnMolalityActCoeff_dP(), HMWSoln::s_NBS_CLM_dlnMolalityActCoeff_dT(), HMWSoln::s_NBS_CLM_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

private 
Maximum value of the ionic strength allowed in the calculation of the activity coefficients.
Definition at line 1914 of file HMWSoln.h.
Referenced by HMWSoln::calcMolalitiesCropped().

private 

mutableprivate 
int m_form_A_Debye 
Form of the constant outside the DebyeHuckel term called A.
It's normally a function of temperature and pressure. However, it can be set from the input file in order to aid in numerical comparisons. Acceptable forms:
A_DEBYE_CONST 0 A_DEBYE_WATER 1
The A_DEBYE_WATER form may be used for water solvents with needs to cover varying temperatures and pressures. Note, the dielectric constant of water is a relatively strong function of T, and its variability must be accounted for,

mutableprivate 
A_Debye: this expression appears on the top of the ln actCoeff term in the general DebyeHuckel expression It depends on temperature.
And, therefore, most be recalculated whenever T or P changes. This variable is a local copy of the calculation.
A_Debye = (F e B_Debye) / (8 Pi epsilon R T)
where B_Debye = F / sqrt(epsilon R T/2) (dw/1000)^(1/2)
A_Debye = (1/ (8 Pi)) (2 Na * dw/1000)^(1/2) (e * e / (epsilon * kb * T))^(3/2)
Units = sqrt(kg/gmol)
Nominal value = 1.172576 sqrt(kg/gmol) based on: epsilon/epsilon_0 = 78.54 (water at 25C) epsilon_0 = 8.854187817E12 C2 N1 m2 e = 1.60217653 E19 C F = 9.6485309E7 C kmol1 R = 8.314472E3 kg m2 s2 kmol1 K1 T = 298.15 K B_Debye = 3.28640E9 sqrt(kg/gmol)/m dw = C_0 * M_0 (density of water) (kg/m3) = 1.0E3 at 25C

private 
Water standard state calculator.
derived from the equation of state for water.
Definition at line 1977 of file HMWSoln.h.
Referenced by HMWSoln::calcDensity(), and HMWSoln::satPressure().

private 
density of standardstate water
internal temporary variable
Definition at line 1983 of file HMWSoln.h.
Referenced by HMWSoln::calcDensity().

private 

mutableprivate 
vector of size m_kk, used as a temporary holding area.
Definition at line 1989 of file HMWSoln.h.
Referenced by HMWSoln::calcDensity(), HMWSoln::cp_mole(), HMWSoln::enthalpy_mole(), HMWSoln::entropy_mole(), HMWSoln::gibbs_mole(), HMWSoln::initLengths(), HMWSoln::printCoeffs(), HMWSoln::relative_enthalpy(), HMWSoln::relative_molal_enthalpy(), and HMWSoln::standardConcentration().

private 
Stoichiometric species charge > This is for calculations of the ionic strength which ignore ionion pairing into neutral molecules.
The Stoichiometric species charge is the charge of one of the ion that would occur if the species broke into two charged ion pairs.
NaCl > m_speciesCharge_Stoich = 1; HSO4 > H+ + SO42 = 2 > The other charge is calculated.
For species that aren't ion pairs, its equal to the m_speciesCharge[] value.
Definition at line 2004 of file HMWSoln.h.
Referenced by HMWSoln::initLengths().

mutableprivate 
Array of 2D data used in the Pitzer/HMW formulation.
Beta0_ij[i][j] is the value of the Beta0 coefficient for the ij salt. It will be nonzero iff i and j are both charged and have opposite sign. The array is also symmetric. counterIJ where counterIJ = m_counterIJ[i][j] is used to access this array.
Definition at line 2013 of file HMWSoln.h.
Referenced by HMWSoln::printCoeffs().

mutableprivate 

mutableprivate 

mutableprivate 

mutableprivate 

mutableprivate 
Array of 2D data used in the Pitzer/HMW formulation.
Beta1_ij[i][j] is the value of the Beta1 coefficient for the ij salt. It will be nonzero iff i and j are both charged and have opposite sign. The array is also symmetric. counterIJ where counterIJ = m_counterIJ[i][j] is used to access this array.
Definition at line 2037 of file HMWSoln.h.
Referenced by HMWSoln::printCoeffs().

mutableprivate 

mutableprivate 

mutableprivate 

mutableprivate 

mutableprivate 
Array of 2D data used in the Pitzer/HMW formulation.
Beta2_ij[i][j] is the value of the Beta2 coefficient for the ij salt. It will be nonzero iff i and j are both charged and have opposite sign, and i and j both have charges of 2 or more. The array is also symmetric. counterIJ where counterIJ = m_counterIJ[i][j] is used to access this array.
Definition at line 2061 of file HMWSoln.h.
Referenced by HMWSoln::printCoeffs().

mutableprivate 

mutableprivate 

mutableprivate 

mutableprivate 
Array of coefficients for Beta2, a variable in Pitzer's papers.
column index is counterIJ. m_Beta2MX_ij_coeff.ptrColumn(counterIJ) is a double* containing the vector of coefficients for the counterIJ interaction. This was added for the YMP database version of the code since it contains temperaturedependent parameters for some 22 electrolytes.

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Array of 2D data used in the Pitzer/HMW formulation.
Alpha2MX_ij[i][j] is the value of the alpha2 coefficient for the ij interaction. It will be nonzero iff i and j are both charged and have opposite sign, and i and j both have charges of 2 or more, usually. It is symmetric wrt i, j. counterIJ, where counterIJ = m_counterIJ[i][j], is used to access this array.

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Array of 2D data used in the Pitzer/HMW formulation.
CphiMX_ij[i][j] is the value of the Cphi coefficient for the ij interaction. It will be nonzero iff i and j are both charged and have opposite sign, and i and j both have charges of 2 or more. The array is also symmetric. counterIJ where counterIJ = m_counterIJ[i][j] is used to access this array.
Definition at line 2102 of file HMWSoln.h.
Referenced by HMWSoln::printCoeffs().

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Array of 2D data for Theta_ij[i][j] in the Pitzer/HMW formulation.
Array of 2D data used in the Pitzer/HMW formulation. Theta_ij[i][j] is the value of the theta coefficient for the ij interaction. It will be nonzero for charged ions with the same sign. It is symmetric. counterIJ where counterIJ = m_counterIJ[i][j] is used to access this array.
HKM Recent Pitzer papers have used a functional form for Theta_ij, which depends on the ionic strength.
Definition at line 2132 of file HMWSoln.h.
Referenced by HMWSoln::printCoeffs().

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Array of coefficients for Theta_ij[i][j] in the Pitzer/HMW formulation.
Theta_ij[i][j] is the value of the theta coefficient for the ij interaction. It will be nonzero for charged ions with the same sign. It is symmetric. Column index is counterIJ. counterIJ where counterIJ = m_counterIJ[i][j] is used to access this array.
m_Theta_ij_coeff.ptrColumn(counterIJ) is a double* containing the vector of coefficients for the counterIJ interaction.

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Array of 3D data used in the Pitzer/HMW formulation.
Psi_ijk[n] is the value of the psi coefficient for the ijk interaction where
n = k + j * m_kk + i * m_kk * m_kk;
It is potentially nonzero everywhere. The first two coordinates are symmetric wrt cations, and the last two coordinates are symmetric wrt anions.
Definition at line 2166 of file HMWSoln.h.
Referenced by HMWSoln::printCoeffs().

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Array of coefficients for Psi_ijk[n] in the Pitzer/HMW formulation.
Psi_ijk[n] is the value of the psi coefficient for the ijk interaction where
n = k + j * m_kk + i * m_kk * m_kk;
It is potentially nonzero everywhere. The first two coordinates are symmetric wrt cations, and the last two coordinates are symmetric wrt anions.
m_Psi_ijk_coeff.ptrColumn(n) is a double* containing the vector of coefficients for the n interaction.

mutableprivate 
Lambda coefficient for the ij interaction.
Array of 2D data used in the Pitzer/HMW formulation. Lambda_nj[n][j] represents the lambda coefficient for the ij interaction. This is a general interaction representing neutral species. The neutral species occupy the first index, i.e., n. The charged species occupy the j coordinate. neutral, neutral interactions are also included here.

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Array of coefficients for Lambda_nj[i][j] in the Pitzer/HMW formulation.
Array of 2D data used in the Pitzer/HMW formulation. Lambda_ij[i][j] represents the lambda coefficient for the ij interaction. This is a general interaction representing neutral species. The neutral species occupy the first index, i.e., i. The charged species occupy the j coordinate. Neutral, neutral interactions are also included here.
n = j + m_kk * i
m_Lambda_ij_coeff.ptrColumn(n) is a double* containing the vector of coefficients for the (i,j) interaction.

mutableprivate 
Mu coefficient for the selfternary neutral coefficient.
Array of 2D data used in the Pitzer/HMW formulation. Mu_nnn[i] represents the Mu coefficient for the nnn interaction. This is a general interaction representing neutral species interacting with itself.

mutableprivate 
Mu coefficient temperature derivative for the selfternary neutral coefficient.
Array of 2D data used in the Pitzer/HMW formulation. Mu_nnn_L[i] represents the Mu coefficient temperature derivative for the nnn interaction. This is a general interaction representing neutral species interacting with itself.

mutableprivate 
Mu coefficient 2nd temperature derivative for the selfternary neutral coefficient.
Array of 2D data used in the Pitzer/HMW formulation. Mu_nnn_L[i] represents the Mu coefficient 2nd temperature derivative for the nnn interaction. This is a general interaction representing neutral species interacting with itself.

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Mu coefficient pressure derivative for the selfternary neutral coefficient.
Array of 2D data used in the Pitzer/HMW formulation. Mu_nnn_L[i] represents the Mu coefficient pressure derivative for the nnn interaction. This is a general interaction representing neutral species interacting with itself.

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Logarithm of the activity coefficients on the molality scale.
mutable because we change this if the composition or temperature or pressure changes. Index is the species index
Definition at line 2276 of file HMWSoln.h.
Referenced by HMWSoln::getActivities(), HMWSoln::getChemPotentials(), HMWSoln::getPartialMolarEntropies(), and HMWSoln::s_updateScaling_pHScaling().

mutableprivate 
Logarithm of the activity coefficients on the molality scale.
mutable because we change this if the composition or temperature or pressure changes. Index is the species index
Definition at line 2283 of file HMWSoln.h.
Referenced by HMWSoln::applyphScale(), HMWSoln::getUnscaledMolalityActivityCoefficients(), and HMWSoln::s_updateScaling_pHScaling().

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Derivative of the Logarithm of the activity coefficients on the molality scale wrt T.
Index is the species index
Definition at line 2287 of file HMWSoln.h.
Referenced by HMWSoln::getPartialMolarCp(), HMWSoln::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEntropies(), and HMWSoln::s_updateScaling_pHScaling_dT().

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Derivative of the Logarithm of the activity coefficients on the molality scale wrt T.
Index is the species index
Definition at line 2291 of file HMWSoln.h.
Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dT(), and HMWSoln::s_updateScaling_pHScaling_dT().

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Derivative of the Logarithm of the activity coefficients on the molality scale wrt TT.
Index is the species index.
Definition at line 2295 of file HMWSoln.h.
Referenced by HMWSoln::getPartialMolarCp(), and HMWSoln::s_updateScaling_pHScaling_dT2().

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Derivative of the Logarithm of the activity coefficients on the molality scale wrt TT.
Index is the species index
Definition at line 2299 of file HMWSoln.h.
Referenced by HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), and HMWSoln::s_updateScaling_pHScaling_dT2().

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Derivative of the Logarithm of the activity coefficients on the molality scale wrt P.
Index is the species index
Definition at line 2303 of file HMWSoln.h.
Referenced by HMWSoln::getPartialMolarVolumes(), and HMWSoln::s_updateScaling_pHScaling_dP().

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Derivative of the Logarithm of the activity coefficients on the molality scale wrt P.
Index is the species index
Definition at line 2307 of file HMWSoln.h.
Referenced by HMWSoln::s_update_dlnMolalityActCoeff_dP(), and HMWSoln::s_updateScaling_pHScaling_dP().

mutableprivate 
Cropped and modified values of the molalities used in activity coefficient calculations.
Definition at line 2313 of file HMWSoln.h.
Referenced by HMWSoln::calcMolalitiesCropped(), HMWSoln::initLengths(), HMWSoln::printCoeffs(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

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Boolean indicating whether the molalities are cropped or are modified.
Definition at line 2316 of file HMWSoln.h.
Referenced by HMWSoln::calcMolalitiesCropped().

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a counter variable for keeping track of symmetric binary interactions amongst the solute species.
n = m_kk*i + j m_CounterIJ[n] = counterIJ
Definition at line 2324 of file HMWSoln.h.
Referenced by HMWSoln::counterIJ_setup(), HMWSoln::printCoeffs(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

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This is elambda, MEC.
Definition at line 2327 of file HMWSoln.h.
Referenced by HMWSoln::calc_thetas().

mutableprivate 
This is elambda1, MEC.
Definition at line 2330 of file HMWSoln.h.
Referenced by HMWSoln::calc_thetas().

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Intermediate storage of the activity coefficient itself.
Vector index is the species index
Definition at line 2436 of file HMWSoln.h.
Referenced by HMWSoln::relative_enthalpy(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().

mutableprivate 
Logarithm of the molal activity coefficients.
Normally these are all one. However, stability schemes will change that
Definition at line 2440 of file HMWSoln.h.
Referenced by HMWSoln::s_updateIMS_lnMolalityActCoeff().

private 
IMS Cutoff type.
Definition at line 2443 of file HMWSoln.h.
Referenced by HMWSoln::s_updateIMS_lnMolalityActCoeff().

private 
value of the solute mole fraction that centers the cutoff polynomials for the cutoff =1 process;
Definition at line 2447 of file HMWSoln.h.
Referenced by HMWSoln::s_updateIMS_lnMolalityActCoeff().

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gamma_o value for the cutoff process at the zero solvent point
Definition at line 2450 of file HMWSoln.h.
Referenced by HMWSoln::s_updateIMS_lnMolalityActCoeff().

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gamma_k minimum for the cutoff process at the zero solvent point
Definition at line 2453 of file HMWSoln.h.
Referenced by HMWSoln::s_updateIMS_lnMolalityActCoeff().

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This is a booleantype vector indicating whether a species's activity coefficient is in the cropped regime.
Definition at line 2519 of file HMWSoln.h.
Referenced by HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), and HMWSoln::s_update_dlnMolalityActCoeff_dT().

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Turn on copious debug printing when this is true.
Definition at line 2774 of file HMWSoln.h.
Referenced by HMWSoln::calc_lambdas(), HMWSoln::debugPrinting(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), and HMWSoln::s_updatePitzer_lnMolalityActCoeff().