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This commit is contained in:
Harry Moffat 2008-08-22 02:54:28 +00:00
parent dd783be288
commit 03cef87ff8
3 changed files with 138 additions and 25 deletions
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122
Cantera/src/thermo/HKFT_PDSS.cpp
View file

@ -201,10 +201,9 @@ namespace Cantera {
* Calculate the Gibbs free energy in mks units of
* J kmol-1 K-1.
*/
doublereal HKFT_PDSS::
gibbs_mole() const {
throw CanteraError("HKFT_PDSS::gibbs_mole()", "unimplemented");
return (0.0);
doublereal HKFT_PDSS::gibbs_mole() const {
double val = deltaG();
return (m_Mu0_tr_pr + val);
}
/**
@ -363,19 +362,19 @@ namespace Cantera {
}
double HKFT_PDSS::deltaG() {
double HKFT_PDSS::deltaG() const {
double pbar = m_pres * 1.0E-5;
double m_presR_bar = OneAtm * 1.0E-5;
double sterm = - m_Entrop_tr_pr * (m_temp - 298.15);
double c1term = -m_c1*(m_temp * log(m_temp/298.15) - (m_temp - 298.15));
double c1term = -m_c1 * (m_temp * log(m_temp/298.15) - (m_temp - 298.15));
double a1term = m_a1 * (pbar - m_presR_bar);
double a2term = m_a2 * log((2600. + pbar)/(2600. + m_presR_bar));
double c2term = -m_c2 * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) ) * (228 - m_temp)/228.
double c2term = -m_c2 * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) ) * (228. - m_temp)/228.
- m_temp / (228.*228.) * log( (298.15*(m_temp-228.)) / (m_temp*(298.15-228.)) ));
double a3term = m_a3 / (m_temp - 228.) * (pbar - m_presR_bar);
@ -393,9 +392,6 @@ namespace Cantera {
double relepsilon = m_wprops->relEpsilon(m_temp, m_pres, 0);
//double Y_pr_tr = -5.799E-5;
//double Z_pr_tr = -0.0127803;
double Z = -1.0 / relepsilon;
double wterm = - omega_j * (Z + 1.0);
@ -404,9 +400,9 @@ namespace Cantera {
double yterm = m_omega_pr_tr * m_Y_pr_tr * (m_temp - 298.15);
double deltaG_calgmol = m_deltaG_tr_pr + sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;
double deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;
// Convert to Joules / kg
// Convert to Joules / kmol
double deltaG = deltaG_calgmol * 1.0E3 * 4.184;
return deltaG;
}
@ -453,7 +449,7 @@ namespace Cantera {
return bg_coeff[2] * 2.0;
}
double HKFT_PDSS::f(const double temp, const double pres, const int ifunc) {
double HKFT_PDSS::f(const double temp, const double pres, const int ifunc) const {
static double af_coeff[3] = { 3.666666E1, -0.1504956E-9, 0.5107997E-13};
double TC = temp - 273.15;
@ -490,7 +486,7 @@ namespace Cantera {
return 0.0;
}
double HKFT_PDSS::g(const double temp, const double pres, const int ifunc) {
double HKFT_PDSS::g(const double temp, const double pres, const int ifunc) const {
double afunc = ag(temp, 0);
double bfunc = bg(temp, 0);
m_waterSS->setState_TP(temp, pres);
@ -545,10 +541,106 @@ namespace Cantera {
return 0.0;
}
double HKFT_PDSS::gstar(const double temp, const double pres, const int ifunc) {
double HKFT_PDSS::gstar(const double temp, const double pres, const int ifunc) const {
double gval = g(temp, pres, ifunc);
double fval = f(temp, pres, ifunc);
return gval - fval;
}
/* awData structure */
/**
* Database for atomic molecular weights
*
* Values are taken from the 1989 Standard Atomic Weights, CRC
*
* awTable[] is a static function with scope limited to this file.
* It can only be referenced via the static Elements class function,
* LookupWtElements().
*
* units = kg / kg-mol (or equivalently gm / gm-mol)
*
* (note: this structure was picked because it's simple, compact,
* and extensible).
*
*/
struct GeData {
char name[4]; ///< Null Terminated name, First letter capitalized
double GeValue; /// < Gibbs free energies of elements J kmol-1
};
//! Values of G_elements(T=298.15,1atm)
/*!
* all units are Joules kmol-1
*/
static struct GeData geDataTable[] = {
{"H", -19.48112E6}, // NIST Webbook - Cox, Wagman 1984
{"Na", -15.29509E6}, // NIST Webbook - Cox, Wagman 1984
{"O", -30.58303E6}, // NIST Webbook - Cox, Wagman 1984
{"Cl", -33.25580E6}, // NIST Webbook - Cox, Wagman 1984
{"Si", -5.61118E6}, // Janaf
{"C", -1.71138E6}, // barin, Knack, NBS Bulletin 1971
{"S", -9.55690E6}, // Yellow - webbook
{"Al", -8.42870E6}, // Webbook polynomial
{"K", -19.26943E6} // Webbook
};
//! Static function to look up Element Free Energies
/*!
*
* This static function looks up the argument string in the
* database above and returns the associated Gibbs Free energies.
*
* @param ElemName String. Only the first 3 characters are significant
*
* @return
* Return value contains the Gibbs free energy for that element
*
* @exception CanteraError
* If a match is not found, a CanteraError is thrown as well
*/
double HKFT_PDSS::LookupGe(const std::string& s) {
int num = sizeof(geDataTable) / sizeof(struct GeData);
string s3 = s.substr(0,3);
for (int i = 0; i < num; i++) {
//if (!std::strncmp(s.c_str(), aWTable[i].name, 3)) {
if (s3 == geDataTable[i].name) {
return (geDataTable[i].GeValue);
}
}
throw CanteraError("LookupGe", "element not found");
return -1.0;
}
void HKFT_PDSS::convertDGFormation() {
/*
* Ok let's get the element compositions and conversion factors.
*/
int ne = m_tp->nElements();
double na;
double ge;
string ename;
double totalSum = 0.0;
for (int m = 0; m < ne; m++) {
na = m_tp->nAtoms(m_spindex, m);
if (na > 0.0) {
ename = m_tp->elementName(m);
ge = LookupGe(ename);
totalSum += na * ge;
}
}
// Add in the charge
if (m_charge_j != 0.0) {
ename = "H";
ge = LookupGe(ename);
totalSum -= m_charge_j * ge;
}
// Ok, now do the calculation. Convert to joules kmol-1
double dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3;
//! Store the result into an internal variable.
m_Mu0_tr_pr = dg + totalSum;
}
}

38
Cantera/src/thermo/HKFT_PDSS.h
View file

@ -138,16 +138,28 @@ namespace Cantera {
virtual void initThermoXML(XML_Node& eosdata, std::string id);
virtual void initThermo();
virtual void setParametersFromXML(const XML_Node& eosdata);
private:
//! Main routine that actually calculates the gibbs free energy difference
//! between the reference state at Tr, Pr and T,P
/*!
* This is eEqn. 59 in Johnson et al. (1992).
*
*/
double deltaG() const;
double deltaG();
double electrostatic_radii_calc();
private:
double ag(const double temp, const int ifunc = 0) const;
double bg(const double temp, const int ifunc = 0) const;
double g(const double temp, const double pres, const int ifunc = 0);
double f(const double temp, const double pres, const int ifunc = 0);
double gstar(const double temp, const double pres, const int ifunc = 0);
double g(const double temp, const double pres, const int ifunc = 0) const;
double f(const double temp, const double pres, const int ifunc = 0) const;
double gstar(const double temp, const double pres, const int ifunc = 0) const;
double LookupGe(const std::string& s);
void convertDGFormation();
protected:
@ -165,7 +177,7 @@ namespace Cantera {
/*!
* internal temporary variable
*/
double m_densWaterSS;
mutable double m_densWaterSS;
/**
* Pointer to the water property calculator
@ -181,11 +193,21 @@ namespace Cantera {
doublereal r_e_j;
//! Value of deltaG at Tr and Pr (cal gmol-1)
//! Value of deltaG of Formation at Tr and Pr (cal gmol-1)
/*!
* Tr = 298.15 Pr = 1 atm
*
* This is the delta G for the formation reaction of the
* ion from elements in their stable state at Tr, Pr.
*/
doublereal m_deltaG_tr_pr;
doublereal m_deltaG_formation_tr_pr;
//! Value of the Absolute Gibbs Free Energy NIST scale
/*!
* J kmol-1
*/
doublereal m_Mu0_tr_pr;
//! Value of S_j at Tr and Pr (cal gmol-1 K-1)
/*!

3
Cantera/src/thermo/PDSS.cpp
View file

@ -234,8 +234,7 @@ namespace Cantera {
void PDSS::initThermo() {
}
void PDSS::
setParametersFromXML(const XML_Node& eosdata) {
void PDSS::setParametersFromXML(const XML_Node& eosdata) {
}
// Return the molar enthalpy in units of J kmol-1