research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Added missing functions from PureFluidPhase

Browse source
This commit is contained in:
Harry Moffat 2010-10-20 18:18:05 +00:00
parent 550c33c628
commit e23a780629
2 changed files with 286 additions and 28 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

152
Cantera/src/thermo/PureFluidPhase.cpp
View file

@ -179,14 +179,14 @@ namespace Cantera {
check(p);
return p;
}
//====================================================================================================================
void PureFluidPhase::
setPressure(doublereal p) {
Set(tpx::TP, temperature(), p);
setDensity(1.0/m_sub->v());
check();
}
//====================================================================================================================
void PureFluidPhase::Set(int n, double x, double y) const {
try {
m_sub->Set(n, x, y);
@ -195,36 +195,115 @@ namespace Cantera {
reportTPXError();
}
}
//====================================================================================================================
void PureFluidPhase::setTPXState() const {
Set(tpx::TV, temperature(), 1.0/density());
}
//====================================================================================================================
void PureFluidPhase::check(doublereal v) const {
if (m_sub->Error() || v == tpx::Undef) {
throw CanteraError("PureFluidPhase",string(tpx::errorMsg(
m_sub->Error())));
}
}
//====================================================================================================================
void PureFluidPhase::reportTPXError() const {
string msg = tpx::TPX_Error::ErrorMessage;
string proc = "tpx::"+tpx::TPX_Error::ErrorProcedure;
throw CanteraError(proc,msg);
}
//====================================================================================================================
doublereal PureFluidPhase::isothermalCompressibility() const {
return m_sub->isothermalCompressibility();
}
//====================================================================================================================
doublereal PureFluidPhase::thermalExpansionCoeff() const {
return m_sub->thermalExpansionCoeff();
}
//====================================================================================================================
tpx::Substance& PureFluidPhase::TPX_Substance() { return *m_sub; }
//====================================================================================================================
// Returns an array of partial molar enthalpies for the species
// in the mixture. Units (J/kmol)
/*
* @param hbar Output vector of species partial molar enthalpies.
* Length: m_kk. units are J/kmol.
*/
void PureFluidPhase::getPartialMolarEnthalpies(doublereal* hbar) const {
hbar[0] = enthalpy_mole();
}
//====================================================================================================================
// Returns an array of partial molar entropies of the species in the
// solution. Units: J/kmol/K.
/*
* @param sbar Output vector of species partial molar entropies.
* Length = m_kk. units are J/kmol/K.
*/
void PureFluidPhase::getPartialMolarEntropies(doublereal* sbar) const {
sbar[0] = entropy_mole();
}
//====================================================================================================================
// Return an array of partial molar internal energies for the
// species in the mixture. Units: J/kmol.
/*
* @param ubar Output vector of speciar partial molar internal energies.
* Length = m_kk. units are J/kmol.
*/
void PureFluidPhase::getPartialMolarIntEnergies(doublereal* ubar) const {
ubar[0] = intEnergy_mole();
}
//====================================================================================================================
// 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.
*/
void PureFluidPhase::getPartialMolarCp(doublereal* cpbar) const {
cpbar[0] = cp_mole();
}
//====================================================================================================================
// Return an array of partial molar volumes for the
// species in the mixture. Units: m^3/kmol.
/*
* @param vbar Output vector of speciar partial molar volumes.
* Length = m_kk. units are m^3/kmol.
*/
void PureFluidPhase::getPartialMolarVolumes(doublereal* vbar) const {
vbar[0] = 1.0 / molarDensity();
}
//====================================================================================================================
int PureFluidPhase::standardStateConvention() const {
return cSS_CONVENTION_TEMPERATURE;
}
//====================================================================================================================
void PureFluidPhase::getActivityConcentrations(doublereal* c) const {
c[0] = 1.0;
}
//====================================================================================================================
doublereal PureFluidPhase::standardConcentration(int k) const {
return 1.0;
}
//====================================================================================================================
void PureFluidPhase::getActivities(doublereal *a) const {
a[0] = 1.0;
}
//====================================================================================================================
// Get the array of chemical potentials at unit activity for the species
// at their standard states at the current <I>T</I> and <I>P</I> 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
*
* @param mu Output vector of chemical potentials.
* Length: m_kk.
*/
void PureFluidPhase::getStandardChemPotentials(doublereal* mu) const {
mu[0] = gibbs_mole();
}
//====================================================================================================================
// Get the nondimensional Enthalpy functions for the species
// at their standard states at the current <I>T</I> and <I>P</I> of the solution.
@ -237,7 +316,6 @@ namespace Cantera {
doublereal h = enthalpy_mole();
hrt[0] = h / rt;
}
//====================================================================================================================
// Get the array of nondimensional Entropy functions for the
// standard state species at the current <I>T</I> and <I>P</I> of the solution.
@ -296,26 +374,43 @@ namespace Cantera {
Set(tpx::TP, t, psave);
}
//====================================================================================================================
// 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.
/*
* units = J/kmol
*
* @param g Output vector containing the reference state
* Gibbs Free energies. Length: m_kk. Units: J/kmol.
*/
void PureFluidPhase::getGibbs_ref(doublereal *g) const {
getGibbs_RT_ref(g);
g[0] *= (GasConstant * temperature());
}
//====================================================================================================================
// Returns the vector of nondimensional entropies of the reference state at the current temperature
// of the solution and the reference pressure for each species.
/*!
/*
* @param er Output vector containing the nondimensional reference state
* entropies. Length: m_kk.
*/
void PureFluidPhase::getEntropy_R_ref(doublereal *er) const {
double psave = pressure();
double t = temperature();
double pref = m_spthermo->refPressure();
Set(tpx::TP, t, pref);
getEntropy_R(er);
Set(tpx::TP, t, psave);
}
//====================================================================================================================
/// critical temperature
// critical temperature
doublereal PureFluidPhase::critTemperature() const { return m_sub->Tcrit(); }
//====================================================================================================================
/// critical pressure
doublereal PureFluidPhase::critPressure() const { return m_sub->Pcrit(); }
//====================================================================================================================
/// critical density
doublereal PureFluidPhase::critDensity() const { return 1.0/m_sub->Vcrit(); }
//====================================================================================================================
/// saturation temperature
doublereal PureFluidPhase::satTemperature(doublereal p) const {
@ -328,35 +423,35 @@ namespace Cantera {
return -1.0;
}
}
//====================================================================================================================
void PureFluidPhase::setState_HP(doublereal h, doublereal p,
doublereal tol) {
Set(tpx::HP, h, p);
setState_TR(m_sub->Temp(), 1.0/m_sub->v());
check();
}
//====================================================================================================================
void PureFluidPhase::setState_UV(doublereal u, doublereal v,
doublereal tol) {
Set(tpx::UV, u, v);
setState_TR(m_sub->Temp(), 1.0/m_sub->v());
check();
}
//====================================================================================================================
void PureFluidPhase::setState_SV(doublereal s, doublereal v,
doublereal tol) {
Set(tpx::SV, s, v);
setState_TR(m_sub->Temp(), 1.0/m_sub->v());
check();
}
//====================================================================================================================
void PureFluidPhase::setState_SP(doublereal s, doublereal p,
doublereal tol) {
Set(tpx::SP, s, p);
setState_TR(m_sub->Temp(), 1.0/m_sub->v());
check();
}
//====================================================================================================================
// saturation pressure
doublereal PureFluidPhase::satPressure(doublereal t) const {
doublereal vsv = m_sub->v();
@ -370,14 +465,14 @@ namespace Cantera {
return -1.0;
}
}
//====================================================================================================================
doublereal PureFluidPhase::vaporFraction() const {
setTPXState();
doublereal x = m_sub->x();
check(x);
return x;
}
//====================================================================================================================
void PureFluidPhase::setState_Tsat(doublereal t, doublereal x) {
setTemperature(t);
setTPXState();
@ -385,7 +480,7 @@ namespace Cantera {
setDensity(1.0/m_sub->v());
check();
}
//====================================================================================================================
void PureFluidPhase::setState_Psat(doublereal p, doublereal x) {
setTPXState();
Set(tpx::PX, p, x);
@ -394,7 +489,7 @@ namespace Cantera {
check();
}
//====================================================================================================================
/**
* Format a summary of the mixture state for output.
*/
@ -512,7 +607,7 @@ namespace Cantera {
}
return s;
}
//====================================================================================================================
/*
* Format a summary of the mixture state for output.
*/
@ -650,6 +745,7 @@ namespace Cantera {
}
}
}
#endif // WITH_PURE_FLUIDS

162
Cantera/src/thermo/PureFluidPhase.h
View file

@ -142,6 +142,145 @@ namespace Cantera {
mu[0] = gibbs_mole();
}
//! Get the species electrochemical potentials.
/*!
* These are partial molar quantities. This method adds a term \f$ F z_k
* \phi_p \f$ to each chemical potential.
* The electrochemical potential of species k in a phase p, \f$ \zeta_k \f$,
* is related to the chemical potential via
* the following equation,
*
* \f[
* \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p
* \f]
*
* @param mu Output vector of species electrochemical
* potentials. Length: m_kk. Units: J/kmol
*/
void getElectrochemPotentials(doublereal* mu) const {
getChemPotentials(mu);
double ve = Faraday * electricPotential();
for (int k = 0; k < m_kk; k++) {
mu[k] += ve*charge(k);
}
}
//! Returns an array of partial molar enthalpies for the species
//! in the mixture. Units (J/kmol)
/*!
* @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.
/*!
* @param sbar Output vector of species partial molar entropies.
* Length = m_kk. units are J/kmol/K.
*/
virtual void getPartialMolarEntropies(doublereal* sbar) const;
//! Return an array of partial molar internal energies for the
//! species in the mixture. Units: J/kmol.
/*!
* @param ubar Output vector of speciar partial molar internal energies.
* Length = m_kk. units are J/kmol.
*/
virtual void getPartialMolarIntEnergies(doublereal* ubar) 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;
//! Return an array of partial molar volumes for the
//! species in the mixture. Units: m^3/kmol.
/*!
* @param vbar Output vector of speciar partial molar volumes.
* Length = m_kk. units are m^3/kmol.
*/
virtual void getPartialMolarVolumes(doublereal* vbar) 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.
/*!
* Currently, there are two standard state conventions:
* - Temperature-based activities
* cSS_CONVENTION_TEMPERATURE 0
* - default
*
* - Variable Pressure and Temperature -based activities
* cSS_CONVENTION_VPSS 1
*
* - Thermodynamics is set via slave ThermoPhase objects with
* nothing being carried out at this %ThermoPhase object level
* cSS_CONVENTION_SLAVE 2
*/
virtual int standardStateConvention() const;
//! This method returns an array of generalized concentrations
/*!
* \f$ C^a_k\f$ are defined such that \f$ a_k = C^a_k /
* C^0_k, \f$ where \f$ C^0_k \f$ is a standard concentration
* defined below and \f$ a_k \f$ are activities used in the
* thermodynamic functions. These activity (or generalized)
* concentrations are used
* by kinetics manager classes to compute the forward and
* reverse rates of elementary reactions. Note that they may
* or may not have units of concentration --- they might be
* partial pressures, mole fractions, or surface coverages,
* for example.
*
* @param c Output array of generalized concentrations. The
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const;
//! Return the standard concentration for the kth species
/*!
* The standard concentration \f$ C^0_k \f$ used to normalize
* the activity (i.e., generalized) 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$. For this
* reason, this method returns a single value, instead of an
* array. However, for phases in which the standard
* concentration is species-specific (e.g. surface species of
* different sizes), this method may be called with an
* optional parameter indicating the species.
*
* @param k Optional parameter indicating the species. The default
* is to assume this refers to species 0.
* @return
* Returns the standard concentration. The units are by definition
* dependent on the ThermoPhase and kinetics manager representation.
*/
virtual doublereal standardConcentration(int k=0) const;
//! Get the array of non-dimensional activities at
//! the current solution temperature, pressure, and solution concentration.
/*!
* Note, for molality based formulations, this returns the
* molality based activities.
*
* We resolve this function at this level by calling
* on the activityConcentration function. However,
* derived classes may want to override this default
* implementation.
*
* @param a Output vector of activities. Length: m_kk.
*/
virtual void getActivities(doublereal* a) const;
//! Returns the isothermal compressibility. Units: 1/Pa.
/*!
* The isothermal compressibility is defined as
@ -167,6 +306,17 @@ namespace Cantera {
/// @name Properties of the Standard State of the Species in the Solution
//@{
//! Get the array of chemical potentials at unit activity for the species
//! at their standard states at the current <I>T</I> and <I>P</I> of the solution.
/*!
* These are the standard state chemical potentials \f$ \mu^0_k(T,P)
* \f$. The values are evaluated at the current
* temperature and pressure of the solution
*
* @param mu Output vector of chemical potentials.
* Length: m_kk.
*/
virtual void getStandardChemPotentials(doublereal* mu) const;
//! Get the nondimensional Enthalpy functions for the species
//! at their standard states at the current <I>T</I> and <I>P</I> of the solution.
@ -217,6 +367,18 @@ namespace Cantera {
*/
virtual void getGibbs_RT_ref(doublereal *grt) 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.
/*!
* units = J/kmol
*
* @param g Output vector containing the reference state
* Gibbs Free energies. Length: m_kk. Units: J/kmol.
*/
virtual void getGibbs_ref(doublereal *g) 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.