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Harry Moffat 2006-06-23 20:31:12 +00:00
parent e778904e56
commit cfdd7d7293
5 changed files with 304 additions and 233 deletions
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249
Cantera/src/thermo/IdealMolalSoln.cpp
View file

@ -33,7 +33,6 @@ namespace Cantera {
{
}
/**
* Copy Constructor:
*
@ -105,7 +104,19 @@ namespace Cantera {
// -------- Molar Thermodynamic Properties of the Solution ---------------
//
/**
* Molar enthalpy of the solution. Units: J/kmol.
* Molar enthalpy of the solution: Units: J/kmol.
*
* Returns the amount of enthalpy per mole of solution.
* For an ideal molal solution,
* \f[
* \bar{h}(T, P, X_k) = \sum_k X_k \bar{h}_k(T)
* \f]
* The formula is written in terms of the partial molar enthalpies.
* \f$ \bar{h}_k(T, p, m_k) \f$.
* See the partial molar enthalpy function, getPartialMolarEnthalpies(),
* for details.
*
* Units: J/kmol
*/
doublereal IdealMolalSoln::enthalpy_mole() const {
getPartialMolarEnthalpies(DATA_PTR(m_tmpV));
@ -115,33 +126,77 @@ namespace Cantera {
}
/**
* Molar internal energy of the solution. Units: J/kmol.
* Molar internal energy of the solution: Units: J/kmol.
*
* Returns the amount of internal energy per mole of solution.
* For an ideal molal solution,
* \f[
* \bar{u}(T, P, X_k) = \sum_k X_k \bar{u}_k(T)
* \f]
* The formula is written in terms of the partial molar internal energy.
* \f$ \bar{u}_k(T, p, m_k) \f$.
*/
doublereal IdealMolalSoln::intEnergy_mole() const {
getPartialMolarEnthalpies(DATA_PTR(m_tmpV));
return mean_X(DATA_PTR(m_tmpV));
}
/**
* Molar entropy of the solution: Units J/kmol/K.
*
* Returns the amount of entropy per mole of solution.
* For an ideal molal solution,
* \f[
* \bar{s}(T, P, X_k) = \sum_k X_k \bar{s}_k(T)
* \f]
* The formula is written in terms of the partial molar entropies.
* \f$ \bar{s}_k(T, p, m_k) \f$.
* See the partial molar entropies function, getPartialMolarEntropies(),
* for details.
*
* Units: J/kmol/K.
*/
doublereal IdealMolalSoln::entropy_mole() const {
getPartialMolarEntropies(DATA_PTR(m_tmpV));
return mean_X(DATA_PTR(m_tmpV));
}
/// Molar Gibbs function. Units: J/kmol.
/**
* Molar Gibbs function for the solution: Units J/kmol.
*
* Returns the gibbs free energy of the solution per mole
* of the solution.
*
* \f[
* \bar{g}(T, P, X_k) = \sum_k X_k \mu_k(T)
* \f]
*
* Units: J/kmol
*/
doublereal IdealMolalSoln::gibbs_mole() const {
getChemPotentials(DATA_PTR(m_tmpV));
return mean_X(DATA_PTR(m_tmpV));
}
/// Molar heat capacity at constant pressure. Units: J/kmol/K.
/**
* Molar heat capacity at constant pressure: Units: J/kmol/K.
* * \f[
* \bar{c}_p(T, P, X_k) = \sum_k X_k \bar{c}_{p,k}(T)
* \f]
*
* Units: J/kmol/K
*/
doublereal IdealMolalSoln::cp_mole() const {
getPartialMolarCp(DATA_PTR(m_tmpV));
double val = mean_X(DATA_PTR(m_tmpV));
return val;
}
/// Molar heat capacity at constant volume. Units: J/kmol/K.
/**
* Molar heat capacity at constant volume: Units: J/kmol/K.
* NOT IMPLEMENTED.
* Units: J/kmol/K
*/
doublereal IdealMolalSoln::cv_mole() const {
return err("not implemented");
}
@ -234,15 +289,15 @@ namespace Cantera {
//
/**
* This method returns an array of generalized concentrations
* \f$ C_k\f$ that are defined such that
* \f$ a_k = C_k / C^0_k, \f$ where \f$ C^0_k \f$
* This method returns an array of activity concentrations \f$ C^a_k\f$.
* \f$ C^a_k\f$ are defined such that
* \f$ a_k = C^a_k / C^s_k, \f$ where \f$ C^s_k \f$
* is a standard concentration
* defined below. These generalized concentrations are used
* defined below. These activity concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions.
*
* @param c Array of generalized concentrations. The
* @param c Array of activity concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
@ -263,21 +318,16 @@ namespace Cantera {
}
/**
* The standard concentration \f$ C^0_k \f$ used to normalize
* the generalized concentration. In many cases, this quantity
* The standard concentration \f$ C^s_k \f$ used to normalize
* the activity concentration. In many cases, this quantity
* will be the same for all species in a phase - for example,
* for an ideal gas \f$ C^0_k = P/\hat R T \f$. For this
* for an ideal gas \f$ C^s_k = P/\hat R T \f$. For this
* reason, this method returns a single value, instead of an
* array. However, for phases in which the standard
* concentration is species-specific (e.g. surface species of
* different sizes), this method may be called with an
* optional parameter indicating the species.
*
* For the time being we will use the concentration of pure
* solvent for the the standard concentration of all species.
* This has the effect of making reaction rates
* based on the molality of species proportional to the
* molality of the species.
*/
doublereal IdealMolalSoln::standardConcentration(int k) const {
double c0, mvSolvent;
@ -393,22 +443,27 @@ namespace Cantera {
//
// ------ Partial Molar Properties of the Solution -----------------
//
/**
* Get the species chemical potentials. Units: J/kmol.
* Get the species chemical potentials: Units: J/kmol.
*
* This function returns a vector of chemical potentials of the
* species in solution.
*
* \f[
* \mu_k = \mu^{o}_k(T,P) + R T ln(m_k / m_units)
* \mu_k = \mu^{o}_k(T,P) + R T \ln(\frac{m_k}{m^\Delta})
* \f]
*
* where m_units is equal to 1 gmol kg-1
*
* \f[
* \mu_solvent = \mu^{o}_solvent(T,P) +
* R T ((X_solvent - 1.0) / X_solvent)
* \mu_w = \mu^{o}_w(T,P) +
* R T ((X_w - 1.0) / X_w)
* \f]
*
* \f$ w \f$ refers to the solvent species.
* \f$ X_w \f$ is the mole fraction of the solvent.
* \f$ m_k \f$ is the molality of the kth solute.
* \f$ m^\Delta is 1 gmol solute per kg solvent. \f$
*
* Units: J/kmol.
*/
void IdealMolalSoln::getChemPotentials(doublereal* mu) const{
double xx;
@ -447,12 +502,12 @@ namespace Cantera {
/**
* Returns an array of partial molar enthalpies for the species
* in the mixture.
* Units (J/kmol)
* in the mixture: Units (J/kmol).
*
* For this phase, the partial molar enthalpies are equal to the
* SS species enthalpies
* \f[
* \bar h_k(T,P) = \hat h^{0}_k(T,P)
* \bar{h}_k(T,P) = \hat h^{0}_k(T,P)
* \f]
*
* note hbar = ubar + T d(ubar/dT)
@ -467,31 +522,28 @@ namespace Cantera {
}
/**
*
* getPartialMolarEntropies() (virtual, const)
*
* Returns an array of partial molar entropies of the species in the
* solution. Units: J/kmol.
* solution: Units: J/kmol.
*
* Maxwell's equations provide an insight in how to calculate this
* (p.215 Smith and Van Ness)
*
* d(chemPot_i)/dT = -sbar_i
*
*
* \f[
* \frac{d(\mu_k)}{dT} = -\bar{s}_i
* \f]
* For this phase, the partial molar entropies are equal to the
* SS species entropies plus the ideal solution contribution.
* standard state species entropies plus the ideal molal solution contribution.
*
* \f[
* \bar s_k(T,P) = \hat s^0_k(T) - R log( molality[k] / m_units)
* \f[
* \bar{s}_k(T,P) = s^0_k(T) - R log( m_k )
* \f]
* \f[
* \bar s_solvent(T,P) = \hat s^0_solvent(T)
* - R ((xmolSolvent - 1.0) / xmolSolvent)
* \bar{s}_w(T,P) = s^0_w(T) - R ((X_w - 1.0) / X_w)
* \f]
*
* The reference-state pure-species entropies,\f$ \hat s^0_k(T) \f$,
* at the reference pressure, \f$ P_{ref} \f$, are computed by the
* The subscript, w, refers to the solvent species. \f$ X_w \f$ is
* the mole fraction of solvent.
* The reference-state pure-species entropies,\f$ s^0_k(T) \f$,
* at the reference pressure, \f$ P_{ref} \f$, are computed by the
* species thermodynamic
* property manager. They are polynomial functions of temperature.
* @see SpeciesThermo
@ -513,24 +565,33 @@ namespace Cantera {
}
/**
* returns an array of partial molar volumes of the species
* in the solution. Units: m^3 kmol-1.
* Returns an array of partial molar volumes of the species
* in the solution: Units: m^3 kmol-1.
*
* For this solution, the partial molar volumes are equal to the
* constant species molar volumes.
*
* Units: m^3 kmol-1.
*/
void IdealMolalSoln::getPartialMolarVolumes(doublereal* vbar) const {
getStandardVolumes(vbar);
}
/*
* Partial molar heat capacity of the solution:
* The kth partial molar heat capacity is equal to
/**
* Partial molar heat capacity of the solution: Units: J/kmol/K.
*
* The kth partial molar heat capacity is equal to
* the temperature derivative of the partial molar
* enthalpy of the kth species in the solution at constant
* P and composition (p. 220 Smith and Van Ness).
* \f[
* \bar{Cp}_k(T,P) = {Cp}^0_k(T)
* \f]
*
* Cp = -T d2(chemPot_i)/dT2
* For this solution, this is equal to the reference state
* heat capacities.
*
* Units: J/kmol/K
*/
void IdealMolalSoln::getPartialMolarCp(doublereal* cpbar) const {
/*
@ -549,10 +610,7 @@ namespace Cantera {
* in the Solution ------------------
*/
/**
* getStandardChemPotentials() (virtual, const)
*
*
/**
* Get the standard state chemical potentials of the species.
* This is the array of chemical potentials at unit activity
* (Mole fraction scale)
@ -600,9 +658,6 @@ namespace Cantera {
}
/**
*
* getPureGibbs()
*
* Get the Gibbs functions for the pure species
* at the current <I>T</I> and <I>P</I> of the solution.
* We assume an incompressible constant partial molar
@ -610,9 +665,11 @@ namespace Cantera {
* \f[
* \mu^0_k(T,p) = \mu^{ref}_k(T) + (P - P_{ref}) * V_k
* \f]
* where \f$V_k\f$ is the molar volume of pure species <I>k<\I>.
* where \f$V_k\f$ is the molar volume of pure species <I>k</I>.
* \f$ u^{ref}_k(T)\f$ is the chemical potential of pure
* species <I>k<\I> at the reference pressure, \f$P_{ref}\f$.
* species <I>k</I> at the reference pressure, \f$P_{ref}\f$.
*
* Units: J/kmol
*/
void IdealMolalSoln::getPureGibbs(doublereal* gpure) const {
getGibbs_ref(gpure);
@ -626,9 +683,6 @@ namespace Cantera {
}
/**
*
* getEnthalpy_RT() (virtual, const)
*
* Get the array of nondimensional Enthalpy functions for the ss
* species at the current <I>T</I> and <I>P</I> of the solution.
* We assume an incompressible constant partial molar
@ -636,9 +690,11 @@ namespace Cantera {
* \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 <I>k<\I>.
* where \f$V_k\f$ is the molar volume of SS species <I>k</I>.
* \f$ h^{ref}_k(T)\f$ is the enthalpy of the SS
* species <I>k<\I> at the reference pressure, \f$P_{ref}\f$.
* species <I>k</I> at the reference pressure, \f$P_{ref}\f$.
*
* Units: dimensionless.
*/
void IdealMolalSoln::
getEnthalpy_RT(doublereal* hrt) const {
@ -654,15 +710,19 @@ namespace Cantera {
}
/**
* getEntropy_R() (virtual, const)
*
* Get the nondimensional Entropies for the species
* standard states at the current T and P of the solution.
* standard states: Units: J/kmol/K
*
* Note, this is equal to the reference state entropies
* due to the zero volume expansivity:
* due to the zero volume expansivity.
* i.e., (dS/dp)_T = (dV/dT)_P = 0.0
*
* \f[
* S^0_k(T,P) = S^{ref}_k(T)
* \f]
*
* Units: dimensionless
*
* @param sr Vector of length m_kk, which on return sr[k]
* will contain the nondimensional
* standard state entropy of species k.
@ -675,8 +735,8 @@ namespace Cantera {
/**
* Get the nondimensional heat capacity at constant pressure
* function for the species
* standard states at the current T and P of the solution.
* \f[
* standard states: Units J/kmol/K
* \f[</I>
* Cp^0_k(T,P) = Cp^{ref}_k(T)
* \f]
* where \f$V_k\f$ is the molar volume of pure species <I>k</I>.
@ -695,7 +755,12 @@ namespace Cantera {
* Get the molar volumes of each species in their standard
* states at the current
* <I>T</I> and <I>P</I> of the solution.
* units = m^3 / kmol
*
* \f[
* V^0_k(T,P) = V^{ref}_k()
* \f]
* Units = m^3 / kmol
*/
void IdealMolalSoln::getStandardVolumes(doublereal *vol) const {
copy(m_speciesMolarVolume.begin(),
@ -714,9 +779,10 @@ namespace Cantera {
*/
/**
* Initialization of an IdealSolidSolnPhase phase:
* Note this function is pretty much useless because it doesn't
* get the xml tree passed to it. Suggest a change.
* Initialization routine for an IdealMolalSoln phase:
*
* This is a virtual routine. This routine will call initThermo()
* for the parent class as well.
*/
void IdealMolalSoln::initThermo() {
initLengths();
@ -724,13 +790,13 @@ namespace Cantera {
}
/**
* Initialization of an IdealSolidSolnPhase phase using an
* Initialization of an IdealMolalSoln phase using an
* xml file
*
* This routine is a precursor to initThermo(XML_Node*)
* This routine is a precursor to constructPhaseFile(XML_Node*)
* routine, which does most of the work.
*
* @param infile XML file containing the description of the
* @param inputFile XML file containing the description of the
* phase
*
* @param id Optional parameter identifying the name of the
@ -740,7 +806,7 @@ namespace Cantera {
void IdealMolalSoln::constructPhaseFile(string inputFile, string id) {
if (inputFile.size() == 0) {
throw CanteraError("IdealSolidSolnPhase::constructPhaseFile",
throw CanteraError("IdealMolalSoln::constructPhaseFile",
"input file is null");
}
string path = findInputFile(inputFile);
@ -769,7 +835,7 @@ namespace Cantera {
}
/**
* Import and initialize an IdealSolidSolnPhase phase
* Import and initialize an IdealMolalSoln 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
@ -816,22 +882,17 @@ namespace Cantera {
*/
bool m_ok = importPhase(phaseNode, this);
if (!m_ok) {
throw CanteraError("constructPhaseXML","importPhase failed ");
throw CanteraError("IdealMolalSoln::constructPhaseXML","importPhase failed ");
}
}
/**
* Import and initialize an IdealSolidSolnPhase phase
* Import and initialize an IdealMolalSoln 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.
* This routine is called from importPhase() to finish
* up the initialization of the thermo object. It reads in the
* species molar volumes.
*
* @param phaseNode This object must be the phase node of a
* complete XML tree
@ -842,7 +903,7 @@ namespace Cantera {
* the species in the phase.
* @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.
* with the correct id.
*/
void IdealMolalSoln::initThermoXML(XML_Node& phaseNode, string id) {
@ -854,7 +915,7 @@ namespace Cantera {
if (id.size() > 0) {
string idp = phaseNode.id();
if (idp != id) {
throw CanteraError("initThermo",
throw CanteraError("IdealMolalSoln::initThermo",
"phasenode and Id are incompatible");
}
}
@ -1002,7 +1063,9 @@ namespace Cantera {
}
/**
* This internal function adjusts the lengths of arrays
* This internal function adjusts the lengths of arrays.
*
* This function is not virtual nor is it inherited
*/
void IdealMolalSoln::initLengths() {
m_kk = nSpecies();

261
Cantera/src/thermo/IdealMolalSoln.h
View file

@ -22,12 +22,59 @@
namespace Cantera {
/**
* @defgroup thermoprops Thermodynamic Properties
*
* These classes are used to compute thermodynamic properties.
*/
/** \addtogroup thermoprops */
/* @{ */
/**
* This phase is based upon the mixing-rule assumption that
* all molality-based activity coefficients are equal
* to one.
*
* This is a full instanteation of a ThermoPhase object.
* The assumption is that the molality-based activity
* coefficient is equal to one. This also implies that
* the osmotic coefficient is equal to one.
*
* Note, this does not mean that the solution is an
* ideal solution. In fact, there is a singularity in
* the formulation as
* the solvent concentration goes to zero.
*
* The mechanical equation of state is currently assumed to
* be that of an incompressible solution. This may change
* in the future. Each species has its own molar volume.
* The molar volume is a constant.
*
* Class IdealMolalSoln represents a condensed phase.
* The phase and the pure species phases which
* comprise the standard states of the species are assumed to have
* zero volume expansivity and zero isothermal compressibility.
* Each species does, however, have constant but distinct partial
* molar volumes equal to their pure species molar volumes.
* The class derives from class ThermoPhase,
* and overloads the virtual methods defined there with ones that
* use expressions appropriate for incompressible mixtures.
*
* The standard concentrations can have three different forms
* depending on the value of the member attribute m_formGC, which
* is supplied in the XML file.
*
* <TABLE>
* <TR><TD> m_formGC </TD><TD> ActivityConc </TD><TD> StandardConc </TD></TR>
* <TR><TD> 0 </TD><TD> \f$ {m_k}/ { m^{\Delta}}\f$ </TD><TD> \f$ 1.0 \f$ </TD></TR>
* <TR><TD> 1 </TD><TD> \f$ m_k / (m^{\Delta} V_k)\f$ </TD><TD> \f$ 1.0 / V_k \f$ </TD></TR>
* <TR><TD> 2 </TD><TD> \f$ m_k / (m^{\Delta} V^0_0)\f$</TD><TD> \f$ 1.0 / V^0_0\f$ </TD></TR>
* </TABLE>
*
* \f$ V^0_0 \f$ is the solvent standard molar volume. \f$ m^{\Delta} \f$ is a constant equal to a
* molality of \f$ 1.0 \quad\mbox{gm kmol}^{-1} \f$.
*
* The current default is to have mformGC = 2.
*
* The value and form of the activity concentration will affect
* reaction rate constants involving species in this phase.
*/
class IdealMolalSoln : public MolalityVPSSTP {
public:
@ -60,52 +107,28 @@ namespace Cantera {
*/
virtual int eosType() const { return 0; }
/**
* @}
* @name Molar Thermodynamic Properties of the Solution ---------------
* @{
*/
/// Molar enthalpy. Units: J/kmol.
/**
* Molar enthalpy of the solution. Units: J/kmol.
*/
//Molar enthalpy. Units: J/kmol.
virtual doublereal enthalpy_mole() const;
/// Molar internal energy. Units: J/kmol.
/**
* Molar internal energy of the solution. Units: J/kmol.
*/
// Molar internal energy. Units: J/kmol.
virtual doublereal intEnergy_mole() const;
/// Molar entropy. Units: J/kmol/K.
/**
* Molar entropy of the solution. Units: J/kmol/K.
* For an ideal, constant partial molar volume solution mixture with
* pure species phases which exhibit zero volume expansivity:
* \f[
* \hat s(T, P, X_k) = \sum_k X_k \hat s^0_k(T)
* - \hat R \sum_k X_k log(X_k)
* \f]
* The reference-state pure-species entropies
* \f$ \hat s^0_k(T,p_{ref}) \f$ are computed by the
* species thermodynamic
* property manager. The pure species entropies are independent of
* temperature since the volume expansivities are equal to zero.
* @see SpeciesThermo
*/
// Molar entropy. Units: J/kmol/K.
virtual doublereal entropy_mole() const;
/// Molar Gibbs function. Units: J/kmol.
// Molar Gibbs function. Units: J/kmol.
virtual doublereal gibbs_mole() const;
/// Molar heat capacity at constant pressure. Units: J/kmol/K.
// Molar heat capacity at constant pressure. Units: J/kmol/K.
virtual doublereal cp_mole() const;
/// Molar heat capacity at constant volume. Units: J/kmol/K.
// Molar heat capacity at constant volume. Units: J/kmol/K.
virtual doublereal cv_mole() const;
//@}
@ -121,7 +144,7 @@ namespace Cantera {
*/
/**
/*
* Pressure. Units: Pa.
* For this incompressible system, we return the internally storred
* independent value of the pressure.
@ -137,8 +160,7 @@ namespace Cantera {
m_Pcurrent = p;
}
/**
/*
* Calculate the density of the mixture using the partial
* molar volumes and mole fractions as input
*
@ -163,7 +185,7 @@ namespace Cantera {
*/
void calcDensity();
/**
/*
* Overwritten setDensity() function is necessary because the
* density is not an indendent variable.
*
@ -181,7 +203,7 @@ namespace Cantera {
*/
void setDensity(doublereal rho);
/**
/*
* Overwritten setMolarDensity() function is necessary because the
* density is not an indendent variable.
*
@ -192,7 +214,7 @@ namespace Cantera {
*/
void setMolarDensity(doublereal rho);
/**
/*
* The isothermal compressibility. Units: 1/Pa.
* The isothermal compressibility is defined as
* \f[
@ -201,7 +223,7 @@ namespace Cantera {
*/
virtual doublereal isothermalCompressibility() const;
/**
/*
* The thermal expansion coefficient. Units: 1/K.
* The thermal expansion coefficient is defined as
*
@ -222,7 +244,7 @@ namespace Cantera {
* @{
*/
/**
/*
* Set the potential energy of species k to pe.
* Units: J/kmol.
* This function must be reimplemented in inherited classes
@ -232,7 +254,7 @@ namespace Cantera {
err("setPotentialEnergy");
}
/**
/*
* Get the potential energy of species k.
* Units: J/kmol.
* This function must be reimplemented in inherited classes
@ -242,7 +264,7 @@ namespace Cantera {
return err("potentialEnergy");
}
/**
/*
* Set the electric potential of this phase (V).
* This is used by classes InterfaceKinetics and EdgeKinetics to
* compute the rates of charge-transfer reactions, and in computing
@ -268,7 +290,7 @@ namespace Cantera {
* @{
*/
/**
/*
* This method returns an array of generalized concentrations
* \f$ C_k\f$ that are defined such that
* \f$ a_k = C_k / C^0_k, \f$ where \f$ C^0_k \f$
@ -283,7 +305,7 @@ namespace Cantera {
*/
virtual void getActivityConcentrations(doublereal* c) const;
/**
/*
* The standard concentration \f$ C^0_k \f$ used to normalize
* the generalized concentration. In many cases, this quantity
* will be the same for all species in a phase - for example,
@ -302,7 +324,7 @@ namespace Cantera {
*/
virtual doublereal logStandardConc(int k=0) const;
/**
/*
* 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
@ -323,7 +345,7 @@ namespace Cantera {
virtual void getUnitsStandardConc(double *uA, int k = 0,
int sizeUA = 6);
/**
/*
* Get the array of non-dimensional activities at
* the current solution temperature, pressure, and
* solution concentration.
@ -332,7 +354,7 @@ namespace Cantera {
*/
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.
@ -348,25 +370,13 @@ namespace Cantera {
/// @name Partial Molar Properties of the Solution -----------------
//@{
/**
* 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$
*/
// Get the species chemical potentials: Units: J/kmol.
// This is also the partial molar gibbs free energies.
virtual void getChemPotentials(doublereal* mu) const;
/**
* Get the species electrochemical potentials.
* Get the species electrochemical potentials: Units: J/kmol.
*
* These are partial molar quantities.
* This method adds a term \f$ Fz_k \phi_k \f$ to the
* to each chemical potential.
@ -381,7 +391,7 @@ namespace Cantera {
}
}
/**
/*
* Returns an array of partial molar enthalpies for the species
* in the mixture.
* Units (J/kmol)
@ -398,44 +408,16 @@ namespace Cantera {
*/
virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
/**
/*
* 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)
*
* 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:
* \f[
* \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)
* \f]
*
* The reference-state pure-species entropies,\f$ \hat s^0_k(T) \f$,
* at the reference pressure, \f$ P_{ref} \f$, are computed by the
* species thermodynamic
* property manager. They are polynomial functions of temperature.
* @see SpeciesThermo
*/
virtual void getPartialMolarEntropies(doublereal* sbar) const;
/**
* returns an array of partial molar volumes of the species
* in the solution. Units: m^3 kmol-1.
*
* For this solution, thepartial molar volumes are equal to the
* constant species molar volumes.
*/
// partial molar volumes of the species Units: m^3 kmol-1.
virtual void getPartialMolarVolumes(doublereal* vbar) const;
/*
@ -454,7 +436,7 @@ namespace Cantera {
// in the Solution --
//@{
/**
/*
* Get the standard state chemical potentials of the species.
* This is the array of chemical potentials at unit activity
* \f$ \mu^0_k(T,P) \f$.
@ -468,7 +450,7 @@ namespace Cantera {
*/
virtual void getStandardChemPotentials(doublereal* mu) const;
/**
/*
* Get the nondimensional gibbs function for the species
* standard states at the current T and P of the solution.
*
@ -485,13 +467,13 @@ namespace Cantera {
*/
virtual void getGibbs_RT(doublereal* grt) const;
/**
/*
* Get the nondimensional Gibbs functions for the standard
* state of the species at the current T and P.
*/
virtual void getPureGibbs(doublereal* gpure) const;
/**
/*
*
* getEnthalpy_RT() (virtual, const)
*
@ -502,13 +484,13 @@ namespace Cantera {
* \f[
* h^0_k(T,P) = h^{ref}_k(T) + (P - P_{ref}) * V_k
* \f]
* where \f$V_k\f$ is the molar volume of SS species <I>k<\I>.
* where \f$V_k\f$ is the molar volume of SS species <I>k</I>.
* \f$ h^{ref}_k(T)\f$ is the enthalpy of the SS
* species <I>k<\I> at the reference pressure, \f$P_{ref}\f$.
* species <I>k</I> at the reference pressure, \f$P_{ref}\f$.
*/
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.
*
@ -522,10 +504,10 @@ namespace Cantera {
*/
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.
* standard states at the current <I>T</I> and P of the solution.
* \f[
* Cp^0_k(T,P) = Cp^{ref}_k(T)
* \f]
@ -539,7 +521,7 @@ namespace Cantera {
*/
virtual void getCp_R(doublereal* cpr) const;
/**
/*
* Get the molar volumes of each species in their standard
* states at the current
* <I>T</I> and <I>P</I> of the solution.
@ -589,6 +571,8 @@ namespace Cantera {
* \f$ \lambda_m \f$ is the element potential of element m. The
* temperature is unchanged. Any phase (ideal or not) that
* implements this method can be equilibrated by ChemEquil.
*
* Not implemented.
*/
virtual void setToEquilState(const doublereal* lambda_RT) {
err("setToEquilState");
@ -612,13 +596,13 @@ namespace Cantera {
* Set equation of state parameters. The number and meaning of
* these depends on the subclass.
* @param n number of parameters
* @param c array of \i n coefficients
* @param c array of <I>n</I> coefficients
*
*/
virtual void setParameters(int n, doublereal* c);
virtual void getParameters(int &n, doublereal * const c);
/**
/*
* Set equation of state parameter values from XML
* entries. This method is called by function importPhase in
* file importCTML.cpp when processing a phase definition in
@ -637,17 +621,27 @@ namespace Cantera {
//@{
/// Critical temperature (K).
/**
* Critical temperature (K).
* Not implemented for this phase type.
*/
virtual doublereal critTemperature() const {
err("critTemperature"); return -1.0;
}
/// Critical pressure (Pa).
/**
* Critical pressure (Pa).
*
* Not implemented for this phase type.
*/
virtual doublereal critPressure() const {
err("critPressure"); return -1.0;
}
/// Critical density (kg/m3).
/**
* Critical density (kg/m3).
* Not implemented for this phase type.
*/
virtual doublereal critDensity() const {
err("critDensity"); return -1.0;
}
@ -703,10 +697,7 @@ namespace Cantera {
*/
SpeciesThermo& speciesThermo() { return *m_spthermo; }
/**
/*
* initThermo() (virtual from ThermoPhase)
*
* This internal routine is responsible for setting up
@ -714,7 +705,7 @@ namespace Cantera {
*/
virtual void initThermo();
/**
/*
* constructPhaseFile (virtual from here)
*
* Initialization of an IdealSolidSolnPhase phase using an
@ -732,7 +723,7 @@ namespace Cantera {
*/
virtual void constructPhaseFile(string infile, string id="");
/**
/*
* constructPhaseXML (virtual from here)
*
* This is the main routine for constructing the phase.
@ -752,7 +743,7 @@ namespace Cantera {
*/
virtual void constructPhaseXML(XML_Node& phaseNode, string id);
/**
/*
* initThermoXML (virtual from ThermoPhase)
*
*
@ -773,35 +764,46 @@ namespace Cantera {
*/
virtual void initThermoXML(XML_Node& phaseNode, string id="");
/**
/*
* Report the molar volume of species k
*
* units - \f$ m^3 kmol^-1 \f$
*/
double speciesMolarVolume(int k) const;
/**
/*
* Fill in a return vector containing the species molar volumes
* units - \f$ m^3 kmol^-1 \f$
*/
void getSpeciesMolarVolumes(double *smv) const;
//@}
protected:
/**
* Species molar volume \f$ m^3 kmol^-1 \f$
*/
array_fp m_speciesMolarVolume;
/*
* Current pressure in Pascal
/**
* Current pressure in Pascal.
*
* This is an independent variable in the problem.
*/
double m_Pcurrent;
int m_formGC;
/**
* The standard concentrations can have three different forms
* depending on the value of the member attribute m_formGC, which
* is supplied in the XML file.
*
* <TABLE>
* <TR><TD> m_formGC </TD><TD> ActivityConc </TD><TD> StandardConc </TD></TR>
* <TR><TD> 0 </TD><TD> \f$ {m_k}/ { m^{\Delta}}\f$ </TD><TD> \f$ 1.0 \f$ </TD></TR>
* <TR><TD> 1 </TD><TD> \f$ m_k / (m^{\Delta} V_k)\f$ </TD><TD> \f$ 1.0 / V_k \f$ </TD></TR>
* <TR><TD> 2 </TD><TD> \f$ m_k / (m^{\Delta} V^0_0)\f$</TD><TD> \f$ 1.0 / V^0_0\f$ </TD></TR>
* </TABLE>
*/
int m_formGC;
/**
* Vector containing the species reference exp(-G/RT) functions
@ -831,6 +833,7 @@ namespace Cantera {
void initLengths();
};
/* @} */
}
#endif

2
Cantera/src/thermo/IdealSolidSolnPhase.cpp
View file

@ -1297,7 +1297,7 @@ namespace Cantera {
return m_speciesMolarVolume[k];
}
/************************************************************************
/**
*
* getSpeciesMolarVolumes():
*

16
Cantera/src/thermo/IdealSolidSolnPhase.h
View file

@ -80,6 +80,8 @@ namespace Cantera {
* <TR><TD> 2 </TD><TD> X_k / V_N </TD><TD> 1.0 / V_N </TD></TR>
* </TABLE>
*
* @param formCG This parameter initializes the m_formGC variable. The default
* is a value of 0.
*/
IdealSolidSolnPhase(int formCG=0);
@ -102,6 +104,8 @@ namespace Cantera {
* for this phase
* @param id The name of this phase. This is used to look up
* the phase in the XML datafile.
* @param formCG This parameter initializes the m_formGC variable. The default
* is a value of 0.
*/
IdealSolidSolnPhase(string infile, string id="", int formCG=0);
@ -126,7 +130,8 @@ namespace Cantera {
* named phase with id, "id", on input to this routine.
* @param id The name of this phase. This is used to look up
* the phase in the XML datafile.
*
* @param formCG This parameter initializes the m_formGC variable. The default
* is a value of 0.
*/
IdealSolidSolnPhase(XML_Node& root, string id="", int formCG=0);
@ -893,9 +898,6 @@ namespace Cantera {
*
* @param lambda_RT vector of non-dimensional element potentials
* \f$ \lambda_m/RT \f$.
* @param t temperature in K.
* @param work. Temporary work space. Must be dimensioned at least
* as large as the number of species.
*
*/
virtual void setToEquilState(const doublereal* lambda_RT);
@ -909,10 +911,12 @@ namespace Cantera {
double speciesMolarVolume(int k) const;
/**
* Fill in a return vector containing the species molar volumes
* Fill in a return vector containing the species molar volumes.
*
* units - \f$ m^3 kmol^-1 \f$
*/
void getSpeciesMolarVolumes(double *smv) const;
void getSpeciesMolarVolumes(doublereal *smv) const;
//@}
protected:

9
Cantera/src/thermo/MolalityVPSSTP.h
View file

@ -32,8 +32,9 @@ namespace Cantera {
/**
* MolalityVPSSTP is a derived class of ThermoPhase that handles
* variable pressure standard state methods for calculating
* thermodynamic properties that are further based upon activities
* based on the molality scale. These include most of the methods
* thermodynamic properties that are further based on
* molality-scaled activities.
* These include most of the methods
* for calculating liquid electrolyte thermodynamics.
*/
class MolalityVPSSTP : public VPStandardStateTP {
@ -395,8 +396,8 @@ namespace Cantera {
* XML block. The solvent concentration is then set
* to everything else.
*
* @param eosdata An XML_Node object corresponding to
* the "thermo" entry for this phase in the input file.
* @param state An XML_Node object corresponding to
* the "state" entry for this phase in the input file.
*
*/
virtual void setStateFromXML(const XML_Node& state);