diff --git a/Cantera/src/thermo/DebyeHuckel.h b/Cantera/src/thermo/DebyeHuckel.h index 1b1790599..7306fa1cf 100644 --- a/Cantera/src/thermo/DebyeHuckel.h +++ b/Cantera/src/thermo/DebyeHuckel.h @@ -1279,10 +1279,9 @@ namespace Cantera { /*! * @internal * - * This function gets called for every call to functions in this + * This function gets called for every call to a public function in this * class. It checks to see whether the temperature or pressure has changed and - * thus the ss thermodynamics functions for all of the species - * must be recalculated. + * thus whether the ss thermodynamics functions must be recalculated. * * @param pres Pressure at which to evaluate the standard states. * The default, indicated by a -1.0, is to use the current pressure diff --git a/Cantera/src/thermo/HMWSoln.cpp b/Cantera/src/thermo/HMWSoln.cpp index 526f9c4b3..56dba221d 100644 --- a/Cantera/src/thermo/HMWSoln.cpp +++ b/Cantera/src/thermo/HMWSoln.cpp @@ -11,11 +11,11 @@ /* * $Id$ */ - +//@{ #ifndef MAX #define MAX(x,y) (( (x) > (y) ) ? (x) : (y)) #endif - +//@} #include "HMWSoln.h" //#include "importCTML.h" #include "ThermoFactory.h" @@ -25,7 +25,7 @@ namespace Cantera { - /** + /* * Default constructor */ HMWSoln::HMWSoln() : @@ -49,7 +49,7 @@ namespace Cantera { elambda1[i] = 0.0; } } - /** + /* * Working constructors * * The two constructors below are the normal way @@ -245,8 +245,8 @@ namespace Cantera { } - /** - * Test matrix for this object + + /* * * * test problems: @@ -691,12 +691,12 @@ namespace Cantera { "Density is not an independent variable"); } - /** + /* * Overwritten setTemperature(double) from State.h. This * function sets the temperature, and makes sure that * the value propagates to underlying objects. */ - void HMWSoln::setTemperature(double temp) { + void HMWSoln::setTemperature(doublereal temp) { m_waterSS->setTemperature(temp); State::setTemperature(temp); } diff --git a/Cantera/src/thermo/HMWSoln.h b/Cantera/src/thermo/HMWSoln.h index b8029c194..50cb2588e 100644 --- a/Cantera/src/thermo/HMWSoln.h +++ b/Cantera/src/thermo/HMWSoln.h @@ -39,8 +39,9 @@ namespace Cantera { /*! - * Formulations for the temperature dependence of the Pitzer - * coefficients. Note, the temperature dependence of the + * @name Temperature Dependence of the Pitzer Coefficients + * + * Note, the temperature dependence of the * Gibbs free energy also depends on the temperature dependence * of the standard state and the temperature dependence of the * Debye-Huckel constant, which includes the dielectric constant @@ -60,16 +61,23 @@ namespace Cantera { * * beta0 = q0 + q3(1/T - 1/Tr) + q4(ln(T/Tr)) + * q1(T - Tr) + q2(T**2 - Tr**2) + * */ + //@{ #define PITZER_TEMP_CONSTANT 0 #define PITZER_TEMP_LINEAR 1 #define PITZER_TEMP_COMPLEX1 2 + //@} /* - * Acceptable ways to calculate the value of A_Debye + * @name ways to calculate the value of A_Debye + * + * These defines determine the way A_Debye is calculated */ + //@{ #define A_DEBYE_CONST 0 #define A_DEBYE_WATER 1 + //@} class WaterProps; class WaterPDSS; @@ -270,10 +278,6 @@ namespace Cantera { * 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. * - * The specification of solute activity coefficients depends on the model - * assumed for the Debye-Huckel term. The model is set by the - * internal parameter #m_formDH. We will now describe each category in its own section. - * * *

Debye-Huckel Dilute Limit

* @@ -665,13 +669,31 @@ namespace Cantera { public: - /// Default Constructor + //! Default Constructor HMWSoln(); //! Full constructor for setting up the entire ThermoPhase Object + /*! + * Working constructors + * + * The two constructors below are the normal way + * the phase initializes itself. They are shells that call + * the routine initThermo(), with a reference to the + * XML database to get the info for the phase. + * + * @param inputFile Name of the input file containing the phase XML data + * to set up the object + * @param id ID of the phase in the input file. Defaults to the + * empty string. + */ HMWSoln(std::string inputFile, std::string id = ""); - //! Full constructor for setting up the entire ThermoPhase Object + //! Full constructor for creating the phase. + /*! + * @param phaseRef XML phase node containing the description of the phase + * @param id id attribute containing the name of the phase. + * (default is the empty string) + */ HMWSoln(XML_Node& phaseRef, std::string id = ""); @@ -696,9 +718,36 @@ namespace Cantera { */ HMWSoln& operator=(const HMWSoln& right); - /** - * This is a special constructor, used to replicate test problems - * during the initial verification of the object + + //! This is a special constructor, used to replicate test problems + //! during the initial verification of the object + /*! + * + * + * test problems: + * 1 = NaCl problem - 5 species - + * the thermo is read in from an XML file + * + * speci molality charge + * Cl- 6.0954 6.0997E+00 -1 + * H+ 1.0000E-08 2.1628E-09 1 + * Na+ 6.0954E+00 6.0997E+00 1 + * OH- 7.5982E-07 1.3977E-06 -1 + * HMW_params____beta0MX__beta1MX__beta2MX__CphiMX_____alphaMX__thetaij + * 10 + * 1 2 0.1775 0.2945 0.0 0.00080 2.0 0.0 + * 1 3 0.0765 0.2664 0.0 0.00127 2.0 0.0 + * 1 4 0.0 0.0 0.0 0.0 0.0 -0.050 + * 2 3 0.0 0.0 0.0 0.0 0.0 0.036 + * 2 4 0.0 0.0 0.0 0.0 0.0 0.0 + * 3 4 0.0864 0.253 0.0 0.0044 2.0 0.0 + * Triplet_interaction_parameters_psiaa'_or_psicc' + * 2 + * 1 2 3 -0.004 + * 1 3 4 -0.006 + * + * @param testProb Hard -coded test problem to instantiate. + * Current valid values are 1. */ HMWSoln(int testProb); @@ -983,18 +1032,23 @@ namespace Cantera { * @return * Returns the standard Concentration in units of * m3 kmol-1. + * + * @param k Species index */ virtual doublereal standardConcentration(int k=0) const; - /** - * Returns the natural logarithm of the standard - * concentration of the kth species + + //! Returns the natural logarithm of the standard + //! concentration of the kth species + /*! + * @param k Species index */ virtual doublereal logStandardConc(int k=0) const; - /** - * Returns the units of the standard and generalized - * concentrations Note they have the same units, as their + + //! Returns the units of the standard and generalized concentrations. + /*! + * Note they have the same units, as their * ratio is defined to be equal to the activity of the kth * species in the solution, which is unitless. * @@ -1002,6 +1056,12 @@ namespace Cantera { * units are needed. Usually, MKS units are assumed throughout * the program and in the XML input files. * + * The base %ThermoPhase class assigns the default quantities + * of (kmol/m3) for all species. + * Inherited classes are responsible for overriding the default + * values if necessary. + * + * @param uA Output vector containing the units * uA[0] = kmol units - default = 1 * uA[1] = m units - default = -nDim(), the number of spatial * dimensions in the Phase class. @@ -1009,25 +1069,38 @@ namespace Cantera { * uA[3] = Pa(pressure) units - default = 0; * uA[4] = Temperature units - default = 0; * uA[5] = time units - default = 0 + * @param k species index. Defaults to 0. + * @param sizeUA output int containing the size of the vector. + * Currently, this is equal to 6. */ virtual void getUnitsStandardConc(double *uA, int k = 0, int sizeUA = 6) const; - /** - * Get the array of non-dimensional molality-based activities at - * the current solution temperature, pressure, and - * solution concentration. + //! Get the array of non-dimensional 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). + * + * @param ac Output vector of activities. Length: m_kk. */ virtual void getActivities(doublereal* ac) const; - /** - * Get the array of non-dimensional molality-based - * activity coefficients at - * the current solution temperature, pressure, and - * solution concentration. - * (note solvent is on molar scale. The solvent molar - * based activity coefficient is returned). + + //! Get the array of non-dimensional molality-based + //! activity coefficients at + //! the current solution temperature, pressure, and solution concentration. + /*! + * note solvent is on molar scale. The solvent molar + * based activity coefficient is returned. + * + * @param acMolality Vector of Molality-based activity coefficients + * Length: m_kk */ virtual void getMolalityActivityCoefficients(doublereal* acMolality) const; @@ -1036,80 +1109,87 @@ namespace Cantera { /// @name Partial Molar Properties of the Solution ----------------- //@{ - /** - * Get the species chemical potentials. Units: J/kmol. + //! Get the species chemical potentials. Units: J/kmol. + /*! * * This function returns a vector of chemical potentials of the * species in solution. + * * \f[ - * \mu_k = \mu^{ref}_k(T) + V_k * (p - p_o) + R T ln(X_k) - * \f] - * or another way to phrase this is - * \f[ - * \mu_k = \mu^o_k(T,p) + R T ln(X_k) - * \f] - * where \f$ \mu^o_k(T,p) = \mu^{ref}_k(T) + V_k * (p - p_o)\f$ + * \mu_k = \mu^{\triangle}_k(T,P) + R T ln(\gamma_k^{\triangle} m_k) + * \f] + * + * @param mu Output vector of species chemical + * potentials. Length: m_kk. Units: J/kmol */ virtual void getChemPotentials(doublereal* mu) const; - - /** - * Returns an array of partial molar enthalpies for the species - * in the mixture. - * Units (J/kmol) + + //! 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 - * pure species enthalpies + * standard state enthalpies modified by the derivative of the + * molality-based activity coefficent wrt temperature + * * \f[ - * \bar h_k(T,P) = \hat h^{ref}_k(T) + (P - P_{ref}) \hat V^0_k + * \bar h_k(T,P) = h^{\triangle}_k(T,P) - R T^2 \frac{d \ln(\gamma_k^\triangle)}{dT} * \f] - * The reference-state pure-species enthalpies, - * \f$ \hat h^{ref}_k(T) \f$, - * at the reference pressure,\f$ P_{ref} \f$, - * are computed by the species thermodynamic - * property manager. They are polynomial functions of temperature. - * @see SpeciesThermo + * The solvent partial molar enthalpy is equal to + * \f[ + * \bar h_o(T,P) = h^{o}_o(T,P) - R T^2 \frac{d \ln(a_o}{dT} + * \f] + * + * + * @param hbar Output vector of species partial molar enthalpies. + * Length: m_kk. units are J/kmol. */ virtual void getPartialMolarEnthalpies(doublereal* hbar) const; + + //! Returns an array of partial molar entropies of the species in the + //! solution. Units: J/kmol/K. /** - * getPartialMolarEntropies() (virtual, const) - * - * Returns an array of partial molar entropies of the species in the - * solution. Units: J/kmol. - * * Maxwell's equations provide an insight in how to calculate this - * (p.215 Smith and Van Ness) + * (p.215 Smith and Van Ness) * * d(chemPot_i)/dT = -sbar_i * - * * For this phase, the partial molar entropies are equal to the - * SS species entropies plus the ideal solution contribution.following - * contribution: + * SS species entropies plus the ideal solution contribution + * plus complicated functions of the + * temperature derivative of the activity coefficents. + * * \f[ - * \bar s_k(T,P) = \hat s^0_k(T) - R log(M0 * molality[k]) + * \bar s_k(T,P) = \hat s^0_k(T) - R log(M0 * molality[k]) * \f] * \f[ - * \bar s_solvent(T,P) = \hat s^0_solvent(T) - * - R ((xmolSolvent - 1.0) / xmolSolvent) + * \bar s_solvent(T,P) = \hat s^0_solvent(T) + * - R ((xmolSolvent - 1.0) / xmolSolvent) * \f] * - * The reference-state pure-species entropies,\f$ \hat s^0_k(T) \f$, - * at the reference pressure, \f$ P_{ref} \f$, are computed by the - * species thermodynamic - * property manager. They are polynomial functions of temperature. - * @see SpeciesThermo + * @param sbar Output vector of species partial molar entropies. + * Length = m_kk. units are J/kmol/K. */ virtual void getPartialMolarEntropies(doublereal* sbar) const; - /** - * returns an array of partial molar volumes of the species - * in the solution. Units: m^3 kmol-1. + //! Return an array of partial molar volumes for the + //! species in the mixture. Units: m^3/kmol. + /*! + * For this solution, the partial molar volumes are functions + * of the pressure derivatives of the activity coefficients. * - * For this solution, thepartial molar volumes are equal to the - * constant species molar volumes. + * @param vbar Output vector of speciar partial molar volumes. + * Length = m_kk. units are m^3/kmol. */ virtual void getPartialMolarVolumes(doublereal* vbar) const; + //! Return an array of partial molar heat capacities for the + //! species in the mixture. Units: J/kmol/K + /*! + * @param cpbar Output vector of species partial molar heat + * capacities at constant pressure. + * Length = m_kk. units are J/kmol/K. + */ virtual void getPartialMolarCp(doublereal* cpbar) const; @@ -1120,7 +1200,13 @@ namespace Cantera { //@{ - /** + //! Get the array of chemical potentials at unit activity for the species + //! at their standard states at the current T and P of the solution. + /*! + * These are the standard state chemical potentials \f$ \mu^0_k(T,P) + * \f$. The values are evaluated at the current + * temperature and pressure of the solution + * * Get the standard state chemical potentials of the species. * This is the array of chemical potentials at unit activity * \f$ \mu^0_k(T,P) \f$. @@ -1132,90 +1218,130 @@ namespace Cantera { * on T and P. This is the norm for liquid and solid systems. * * units = J / kmol + * + * @param mu Output vector of chemical potentials. + * Length: m_kk. */ virtual void getStandardChemPotentials(doublereal* mu) const; - /** - * Get the nondimensional gibbs function for the species - * standard states at the current T and P of the solution. - * + + //! Get the nondimensional Gibbs functions for the species + //! in their standard states at the current T and P of the solution. + /*! + * The standard states of the solutes are on the unit molality basis. * \f[ - * \mu^0_k(T,P) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k + * \mu^{\triangle}_k(T,P) = \mu^{\triangle,ref}_k(T) + (P - P_{ref}) * V_k * \f] - * where \f$V_k\f$ is the molar volume of pure species k. - * \f$ \mu^{ref}_k(T)\f$ is the chemical potential of pure + * + * where \f$V_k\f$ is the molar volume of pure species k. + * \f$ \mu^{\triangle,ref}_k(T)\f$ is the chemical potential of pure * species k at the reference pressure, \f$P_{ref}\f$. * - * @param grt Vector of length m_kk, which on return sr[k] - * will contain the nondimensional - * standard state gibbs function for species k. + * A real water model is used. Therefore, \f$ \mu^{o}_0(T,P) \f$ is a + * complicated function of temperature and pressure. + * + * @param grt Output vector of nondimensional standard state gibbs free energies + * Length: m_kk. */ virtual void getGibbs_RT(doublereal* grt) const; - /** - * Get the nondimensional Gibbs functions for the standard - * state of the species at the current T and P. + //! Get the Gibbs functions for the standard + //! state of the species at the current T and P of the solution + /*! + * The standard states are on the unit molality basis. + * Units are Joules/kmol + * @param gpure Output vector of standard state gibbs free energies + * Length: m_kk. */ virtual void getPureGibbs(doublereal* gpure) const; - /** - * - * getEnthalpy_RT() (virtual, const) - * - * Get the array of nondimensional Enthalpy functions for the - * standard states - * species at the current T and P of the solution. + + //! Get the nondimensional Enthalpy functions for the species + //! at their standard states at the current T and P of the solution. + /*! + * The standard states are on the unit molality basis. * We assume an incompressible constant partial molar - * volume here: - * \f[ - * h^0_k(T,P) = h^{ref}_k(T) + (P - P_{ref}) * V_k - * \f] - * where \f$V_k\f$ is the molar volume of SS species k<\I>. + * volume for the solutes. + * + * \f[ + * h^{\triangle}_k(T,P) = h^{\triangle,ref}_k(T) + (P - P_{ref}) * V_k + * \f] + * + * where \f$V_k\f$ is the molar volume of SS species k. * \f$ h^{ref}_k(T)\f$ is the enthalpy of the SS - * species k<\I> at the reference pressure, \f$P_{ref}\f$. + * species k at the reference pressure, \f$P_{ref}\f$. + * + * The solvent water enthalpy is obtained from a pure water + * equation of state model. + * + * @param hrt Output vector of nondimensional standard state enthalpies. + * Length: m_kk. */ virtual void getEnthalpy_RT(doublereal* hrt) const; - /** - * Get the nondimensional Entropies for the species - * standard states at the current T and P of the solution. + //! Get the array of nondimensional Entropy functions for the + //! standard state species at the current T and P of the solution. + /*! + * + * The standard states are on the unit molality basis. + * + * \f[ + * s^{\triangle}_k(T,P) = s^{\triangle,ref}_k(T) + * \f] * * Note, this is equal to the reference state entropies * due to the zero volume expansivity: * i.e., (dS/dp)_T = (dV/dT)_P = 0.0 * - * @param sr Vector of length m_kk, which on return sr[k] - * will contain the nondimensional - * standard state entropy of species k. + * The solvent water entropy is obtained from a pure water + * equation of state model. + * + * @param sr Output vector of nondimensional standard state entropies. + * Length: m_kk. The solvent water is species 0, always. */ virtual void getEntropy_R(doublereal* sr) const; - /** - * Get the nondimensional heat capacity at constant pressure - * function for the species - * standard states at the current T and P of the solution. + //! Get the nondimensional Heat Capacities at constant + //! pressure for the species standard states + //! at the current T and P of the solution + /*! + * The standard states are on the unit molality basis. + * For the solutes: * \f[ - * Cp^0_k(T,P) = Cp^{ref}_k(T) + * Cp^\triangle_k(T,P) = Cp^{\triangle,ref}_k(T) * \f] - * where \f$V_k\f$ is the molar volume of pure species k. + * * \f$ Cp^{ref}_k(T)\f$ is the constant pressure heat capacity * of species k at the reference pressure, \f$p_{ref}\f$. * + * The solute heat capacity is obtained from a pure water + * equation of state model, so it depends on T and P. + * * @param cpr Vector of length m_kk, which on return cpr[k] * will contain the nondimensional - * constant pressure heat capacity for species k. + * constant pressure heat capacity for species k. */ virtual void getCp_R(doublereal* cpr) const; - /** - * Get the molar volumes of each species in their standard - * states at the current - * T and P of the solution. + + //! Get the molar volumes of the species standard states at the current + //! T and P of the solution. + /*! + * 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 the water molar volume at a T and P + * where the water phase is not stable phase. + * * units = m^3 / kmol + * + * @param vol Output vector containing the standard state volumes. + * Length: m_kk. The solvent water is species 0, always. */ virtual void getStandardVolumes(doublereal *vol) const; - //! Returns the vector of nondimensional + //! 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. /*! @@ -1224,7 +1350,7 @@ namespace Cantera { */ virtual void getGibbs_RT_ref(doublereal *grt) const; - //! Returns the vector of nondimensional + //! Returns the vector of nondimensional //! enthalpies of the reference state at the current temperature //! of the solution and the reference pressure for the species. /*! @@ -1243,11 +1369,11 @@ namespace Cantera { */ virtual void getEntropy_R_ref(doublereal *er) 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. /*! - * 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. * * @param cprt Output vector of nondimensional reference state * heat capacities at constant pressure for the species. @@ -1271,14 +1397,13 @@ namespace Cantera { /*! * @internal * - * This function gets called for every call to functions in this + * This function gets called for every call to a public function in this * class. It checks to see whether the temperature or pressure has changed and - * thus the ss thermodynamics functions for all of the species - * must be recalculated. + * thus whether the ss thermodynamics functions must be recalculated. * - * - * Note, this will throw an error. It must be reimplemented in derived classes. - */ + * @param pres Pressure at which to evaluate the standard states. + * The default, indicated by a -1.0, is to use the current pressure + */ virtual void _updateStandardStateThermo(doublereal pres = -1.0) const; //@} @@ -1436,38 +1561,53 @@ namespace Cantera { * -------------- Utilities ------------------------------- */ - /** * Return a reference to the species thermodynamic property - * manager. @todo This method will fail if no species thermo + * manager. + * + * @todo This method will fail if no species thermo * manager has been installed. */ SpeciesThermo& speciesThermo() { return *m_spthermo; } - /* - * constructPhaseFile() - * - * Import, construct, and initialize a HMWSoln phase - * specification from an XML tree into the current object. - * - * This routine is a precursor to constructPhaseXML(XML_Node*) + //! Initialization of a HMWSoln phase using an xml file + /*! + * This routine is a precursor to initThermo(XML_Node*) * routine, which does most of the work. + * + * @param inputFile XML file containing the description of the + * phase + * + * @param id Optional parameter identifying the name of the + * phase. If none is given, the first XML + * phase element will be used. */ void constructPhaseFile(std::string inputFile, std::string id); - /* - * constructPhaseXML + //! 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. * - * This is the main routine for constructing the phase. + * Then, we read the species molar volumes from the xml + * tree to finish the initialization. * - * Most of the work is carried out by the cantera base - * routine, importPhase(). That routine imports all of the - * species and element data, including the standard states - * of the species. + * @param 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. * - * Then, In this routine, we read the information - * particular to the specification of the activity - * coefficient model for the Pitzer parameterization. + * @param id ID of the phase. If nonnull, a check is done + * to see if phaseNode is pointing to the phase + * with the correct id. */ void constructPhaseXML(XML_Node& phaseNode, std::string id); @@ -1525,6 +1665,12 @@ namespace Cantera { * A_Debye = (F e B_Debye) / (8 Pi epsilon R T) * * Units = sqrt(kg/gmol) + * + * @param temperature Temperature of the derivative calculation + * or -1 to indicate the current temperature + * + * @param pressure Pressure of the derivative calcualtion + * or -1 to indicate the current pressure */ virtual double A_Debye_TP(double temperature = -1.0, double pressure = -1.0) const; @@ -1537,6 +1683,12 @@ namespace Cantera { * A_Debye = (F e B_Debye) / (8 Pi epsilon R T) * * Units = sqrt(kg/gmol) + * + * @param temperature Temperature of the derivative calculation + * or -1 to indicate the current temperature + * + * @param pressure Pressure of the derivative calcualtion + * or -1 to indicate the current pressure */ virtual double dA_DebyedT_TP(double temperature = -1.0, double pressure = -1.0) const; @@ -1549,6 +1701,12 @@ namespace Cantera { * A_Debye = (F e B_Debye) / (8 Pi epsilon R T) * * Units = sqrt(kg/gmol) + * + * @param temperature Temperature of the derivative calculation + * or -1 to indicate the current temperature + * + * @param pressure Pressure of the derivative calcualtion + * or -1 to indicate the current pressure */ virtual double dA_DebyedP_TP(double temperature = -1.0, double pressure = -1.0) const; @@ -1563,6 +1721,12 @@ namespace Cantera { * * Units = sqrt(kg/gmol) (RT) * + * + * @param temperature Temperature of the derivative calculation + * or -1 to indicate the current temperature + * + * @param pressure Pressure of the derivative calcualtion + * or -1 to indicate the current pressure */ double ADebye_L(double temperature = -1.0, double pressure = -1.0) const; @@ -1578,6 +1742,12 @@ namespace Cantera { * A_J = 2 A_L/T + 4 * R * T * T * d2(A_phi)/dT2 * * Units = sqrt(kg/gmol) (R) + * + * @param temperature Temperature of the derivative calculation + * or -1 to indicate the current temperature + * + * @param pressure Pressure of the derivative calcualtion + * or -1 to indicate the current pressure */ double ADebye_J(double temperature = -1.0, double pressure = -1.0) const; @@ -1590,26 +1760,38 @@ namespace Cantera { * A_V = - dA_phidP * (4 * R * T) * * Units = sqrt(kg/gmol) (RT) / Pascal + * + * @param temperature Temperature of the derivative calculation + * or -1 to indicate the current temperature + * + * @param pressure Pressure of the derivative calcualtion + * or -1 to indicate the current pressure * */ double ADebye_V(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. + + //! 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) + * + * @param temperature Temperature of the derivative calculation + * or -1 to indicate the current temperature + * + * @param pressure Pressure of the derivative calcualtion + * or -1 to indicate the current pressure */ virtual double d2A_DebyedT2_TP(double temperature = -1.0, double pressure = -1.0) const; - /* - * AionicRadius() - * - * Reports the ionic radius of the kth species + //! Reports the ionic radius of the kth species + /*! + * @param k Species index */ double AionicRadius(int k = 0) const; @@ -1683,7 +1865,17 @@ namespace Cantera { * bimolecular rxns which have units of m-3 kmol-1 s-1.) */ int m_formGC; - + + //! Vector containing the electrolyte species type + /*! + * The possible types are: + * - solvent + * - Charged Species + * - weakAcidAssociated + * - strongAcidAssociated + * - polarNeutral + * - nonpolarNeutral . + */ vector_int m_electrolyteSpeciesType; /** @@ -1779,11 +1971,17 @@ namespace Cantera { */ mutable double m_A_Debye; - /** - * Water standard state -> derived from the - * equation of state for water. + + //! Water standard state calculator + /*! + * derived from the equation of state for water. */ WaterPDSS *m_waterSS; + + //! density of standard-state water + /*! + * internal temporary variable + */ double m_densWaterSS; /** @@ -2042,7 +2240,8 @@ namespace Cantera { */ vector_fp m_Psi_ijk_P; - /* + //! Lambda coefficient for the ij interaction + /*! * 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 @@ -2097,10 +2296,10 @@ namespace Cantera { * -------- Temporary Variables Used in the Activity Coeff Calc */ - /* - * Set up a counter variable for keeping track of symmetric binary - * interactions amongst the solute species. - * + + //! a counter variable for keeping track of symmetric binary + //! interactions amongst the solute species. + /*! * n = m_kk*i + j * m_CounterIJ[n] = counterIJ */ @@ -2370,12 +2569,14 @@ namespace Cantera { */ void s_updatePitzerSublnMolalityActCoeff() const; - /* - * Calculate the lambda interactions. - * + + //! Calculate the lambda interactions. + /*! * * Calculate E-lambda terms for charge combinations of like sign, * using method of Pitzer (1975). + * + * @param is Ionic strength */ void calc_lambdas(double is) const; @@ -2482,6 +2683,12 @@ namespace Cantera { */ void readXMLLambdaNeutral(XML_Node &BinSalt); + //! utility function to assign an integer value from a string + //! for the ElectrolyteSpeciesType field. + /*! + * @param estString string name of the electrolyte species type + */ + static int interp_est(std::string estString); public: /*! diff --git a/Cantera/src/thermo/HMWSoln_input.cpp b/Cantera/src/thermo/HMWSoln_input.cpp index 277acd2eb..4cb36b7ee 100644 --- a/Cantera/src/thermo/HMWSoln_input.cpp +++ b/Cantera/src/thermo/HMWSoln_input.cpp @@ -22,13 +22,13 @@ using namespace std; namespace Cantera { - /** - * interp_est() (static) - * - * utility function to assign an integer value from a string - * for the ElectrolyteSpeciesType field. + + //! utility function to assign an integer value from a string + //! for the ElectrolyteSpeciesType field. + /*! + * @param estString string name of the electrolyte species type */ - static int interp_est(std::string estString) { + int HMWSoln::interp_est(std::string estString) { const char *cc = estString.c_str(); if (!strcasecmp(cc, "solvent")) { return cEST_solvent; @@ -50,7 +50,7 @@ namespace Cantera { return rval; } - /** + /* * Process an XML node called "SimpleSaltParameters. * This node contains all of the parameters necessary to describe * the Pitzer model for that particular binary salt. @@ -585,7 +585,7 @@ namespace Cantera { } } - /** + /* * Initialization routine for a HMWSoln phase. * * This is a virtual routine. This routine will call initThermo() @@ -596,7 +596,7 @@ namespace Cantera { initLengths(); } - /** + /* * Import, construct, and initialize a HMWSoln phase * specification from an XML tree into the current object. * @@ -610,7 +610,7 @@ namespace Cantera { * phase. If none is given, the first XML * phase element will be used. */ - void HMWSoln::constructPhaseFile(string inputFile, string id) { + void HMWSoln::constructPhaseFile(std::string inputFile, std::string id) { if (inputFile.size() == 0) { throw CanteraError("HMWSoln:constructPhaseFile", @@ -640,7 +640,7 @@ namespace Cantera { delete fxml; } - /** + /* * Import, construct, and initialize a HMWSoln phase * specification from an XML tree into the current object. * @@ -667,7 +667,7 @@ namespace Cantera { * to see if phaseNode is pointing to the phase * with the correct id. */ - void HMWSoln::constructPhaseXML(XML_Node& phaseNode, string id) { + void HMWSoln::constructPhaseXML(XML_Node& phaseNode, std::string id) { string stemp; if (id.size() > 0) { string idp = phaseNode.id(); @@ -815,7 +815,7 @@ namespace Cantera { * with the correct id. */ void HMWSoln:: - initThermoXML(XML_Node& phaseNode, string id) { + initThermoXML(XML_Node& phaseNode, std::string id) { int k; string stemp; /*