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Doxygen update -> no real changes.

Browse source 
Working on doxygen docs and SAND report and validation for
  EQ3 import.
This commit is contained in:
Harry Moffat 2008-09-29 16:05:40 +00:00
parent 0d846144f0
commit 54988b2b5f
6 changed files with 339 additions and 220 deletions
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8
Cantera/src/thermo/Constituents.h
View file

@ -179,13 +179,19 @@ namespace Cantera {
*/ */
void addElement(const XML_Node& e); void addElement(const XML_Node& e);
//! Adde an element, checking for uniqueness //! Add an element, checking for uniqueness
/*! /*!
* The uniqueness is checked by comparing the string symbol. If * The uniqueness is checked by comparing the string symbol. If
* not unique, nothing is done. * not unique, nothing is done.
* *
* @param symbol String symbol of the element * @param symbol String symbol of the element
* @param weight Atomic weight of the element (kg kmol-1). * @param weight Atomic weight of the element (kg kmol-1).
* @param atomicNumber Atomic number of the element (unitless)
* @param entropy298 Entropy of the element at 298 K and 1 bar
* in its most stable form. The default is
* the value ENTROPY298_UNKNOWN, which is
* interpreted as an unknown, and if used
* will cause Cantera to throw an error.
*/ */
void addUniqueElement(const std::string& symbol, doublereal weight, void addUniqueElement(const std::string& symbol, doublereal weight,
int atomicNumber = 0, int atomicNumber = 0,

383
Cantera/src/thermo/PDSS_HKFT.cpp
View file

@ -154,16 +154,16 @@ namespace Cantera {
doublereal doublereal
PDSS_HKFT::enthalpy_mole() const { PDSS_HKFT::enthalpy_mole() const {
// Ok we may change this evaluation method in the future. // Ok we may change this evaluation method in the future.
double GG = gibbs_mole(); doublereal GG = gibbs_mole();
double SS = entropy_mole(); doublereal SS = entropy_mole();
double h = GG + m_temp * SS; doublereal h = GG + m_temp * SS;
return h; return h;
} }
doublereal doublereal
PDSS_HKFT::enthalpy_RT() const { PDSS_HKFT::enthalpy_RT() const {
double hh = enthalpy_mole(); doublereal hh = enthalpy_mole();
double RT = GasConstant * m_temp; doublereal RT = GasConstant * m_temp;
return hh / RT; return hh / RT;
} }
@ -173,8 +173,8 @@ namespace Cantera {
*/ */
doublereal doublereal
PDSS_HKFT::intEnergy_mole() const { PDSS_HKFT::intEnergy_mole() const {
double hh = enthalpy_RT(); doublereal hh = enthalpy_RT();
double mv = molarVolume(); doublereal mv = molarVolume();
return (hh - mv * m_pres); return (hh - mv * m_pres);
} }
@ -184,7 +184,7 @@ namespace Cantera {
*/ */
doublereal doublereal
PDSS_HKFT::entropy_mole() const { PDSS_HKFT::entropy_mole() const {
double delS = deltaS(); doublereal delS = deltaS();
return (m_Entrop_tr_pr * 1.0E3 * 4.184 + delS); return (m_Entrop_tr_pr * 1.0E3 * 4.184 + delS);
} }
@ -193,7 +193,7 @@ namespace Cantera {
* J kmol-1 * J kmol-1
*/ */
doublereal PDSS_HKFT::gibbs_mole() const { doublereal PDSS_HKFT::gibbs_mole() const {
double delG = deltaG(); doublereal delG = deltaG();
return (m_Mu0_tr_pr + delG); return (m_Mu0_tr_pr + delG);
} }
@ -203,56 +203,56 @@ namespace Cantera {
*/ */
doublereal PDSS_HKFT::cp_mole() const { doublereal PDSS_HKFT::cp_mole() const {
double pbar = m_pres * 1.0E-5; doublereal pbar = m_pres * 1.0E-5;
double c1term = m_c1; doublereal c1term = m_c1;
double c2term = m_c2 / (m_temp - 228.) / (m_temp - 228.); doublereal c2term = m_c2 / (m_temp - 228.) / (m_temp - 228.);
double a3term = m_a3 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp * (m_pres - OneAtm); doublereal a3term = m_a3 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp * (m_pres - OneAtm);
double a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp doublereal a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp
* log((2600. + pbar)/(2600. + m_presR_bar)); * log((2600. + pbar)/(2600. + m_presR_bar));
double nu = 166027; doublereal nu = 166027;
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082); doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
double gval = gstar(m_temp, m_pres, 0); doublereal gval = gstar(m_temp, m_pres, 0);
double dgvaldT = gstar(m_temp, m_pres, 1); doublereal dgvaldT = gstar(m_temp, m_pres, 1);
double d2gvaldT2 = gstar(m_temp, m_pres, 2); doublereal d2gvaldT2 = gstar(m_temp, m_pres, 2);
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval; doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
double dr_e_jdT = fabs(m_charge_j) * dgvaldT; doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) ); doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
double domega_jdT = - 2.0 * nu * (m_charge_j * m_charge_j * m_charge_j * m_charge_j / (r_e_j * r_e_j* r_e_j) doublereal domega_jdT = - 2.0 * nu * (m_charge_j * m_charge_j * m_charge_j * m_charge_j / (r_e_j * r_e_j* r_e_j)
- m_charge_j / (3.082 + gval) / (3.082 + gval) / (3.082 + gval)) * dgvaldT * dgvaldT - m_charge_j / (3.082 + gval) / (3.082 + gval) / (3.082 + gval)) * dgvaldT * dgvaldT
- nu * (m_charge_j * m_charge_j * fabs(m_charge_j) / (r_e_j * r_e_j) - nu * (m_charge_j * m_charge_j * fabs(m_charge_j) / (r_e_j * r_e_j)
- m_charge_j / (3.082 + gval) / (3.082 + gval)) * d2gvaldT2; - m_charge_j / (3.082 + gval) / (3.082 + gval)) * d2gvaldT2;
double d2omega_jdT2 = nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT) doublereal d2omega_jdT2 = nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT; + nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0); doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
double drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1); doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
double Y = drelepsilondT / (relepsilon * relepsilon); doublereal Y = drelepsilondT / (relepsilon * relepsilon);
double d2relepsilondT2 = m_waterProps->relEpsilon(m_temp, m_pres, 2); doublereal d2relepsilondT2 = m_waterProps->relEpsilon(m_temp, m_pres, 2);
double X = d2relepsilondT2 / (relepsilon* relepsilon) - 2.0 * relepsilon * Y * Y; doublereal X = d2relepsilondT2 / (relepsilon* relepsilon) - 2.0 * relepsilon * Y * Y;
double Z = -1.0 / relepsilon; doublereal Z = -1.0 / relepsilon;
double yterm = 2.0 * m_temp * Y * domega_jdT; doublereal yterm = 2.0 * m_temp * Y * domega_jdT;
double xterm = omega_j * m_temp * X; doublereal xterm = omega_j * m_temp * X;
double otterm = m_temp * d2omega_jdT2 * (Z + 1.0); doublereal otterm = m_temp * d2omega_jdT2 * (Z + 1.0);
double Cp_calgmol = c1term + c2term + a3term + a4term + yterm + xterm + otterm; doublereal Cp_calgmol = c1term + c2term + a3term + a4term + yterm + xterm + otterm;
// Convert to Joules / kmol // Convert to Joules / kmol
doublereal Cp = Cp_calgmol * 1.0E3 * 4.184; doublereal Cp = Cp_calgmol * 1.0E3 * 4.184;
@ -272,97 +272,97 @@ namespace Cantera {
doublereal doublereal
PDSS_HKFT::molarVolume() const { PDSS_HKFT::molarVolume() const {
// double pbar = m_pres * 1.0E-5; // doublereal pbar = m_pres * 1.0E-5;
double a1term = m_a1 * 1.0E-5; doublereal a1term = m_a1 * 1.0E-5;
double a2term = m_a2 / (2600.E5 + m_pres); doublereal a2term = m_a2 / (2600.E5 + m_pres);
double a3term = m_a3 * 1.0E-5/ (m_temp - 228.); doublereal a3term = m_a3 * 1.0E-5/ (m_temp - 228.);
double a4term = m_a4 / (m_temp - 228.) / (2600.E5 + m_pres); doublereal a4term = m_a4 / (m_temp - 228.) / (2600.E5 + m_pres);
double nu = 166027.; doublereal nu = 166027.;
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082); doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
double gval = gstar(m_temp, m_pres, 0); doublereal gval = gstar(m_temp, m_pres, 0);
double dgvaldP = gstar(m_temp, m_pres, 3); doublereal dgvaldP = gstar(m_temp, m_pres, 3);
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval; doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) ); doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0); doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
double dr_e_jdP = fabs(m_charge_j) * dgvaldP; doublereal dr_e_jdP = fabs(m_charge_j) * dgvaldP;
double domega_jdP = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdP) doublereal domega_jdP = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdP)
+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldP; + nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldP;
double drelepsilondP = m_waterProps->relEpsilon(m_temp, m_pres, 3); doublereal drelepsilondP = m_waterProps->relEpsilon(m_temp, m_pres, 3);
double Q = drelepsilondP / (relepsilon * relepsilon); doublereal Q = drelepsilondP / (relepsilon * relepsilon);
double Z = -1.0 / relepsilon; doublereal Z = -1.0 / relepsilon;
double wterm = - domega_jdP * (Z + 1.0); doublereal wterm = - domega_jdP * (Z + 1.0);
double qterm = - omega_j * Q; doublereal qterm = - omega_j * Q;
double molVol_calgmolPascal = a1term + a2term + a3term + a4term + wterm + qterm; doublereal molVol_calgmolPascal = a1term + a2term + a3term + a4term + wterm + qterm;
// Convert to m**3 / kmol // Convert to m**3 / kmol
double molVol = molVol_calgmolPascal * 4.184 * 1.0E3; doublereal molVol = molVol_calgmolPascal * 4.184 * 1.0E3;
return molVol; return molVol;
} }
doublereal doublereal
PDSS_HKFT::density() const { PDSS_HKFT::density() const {
double val = molarVolume(); doublereal val = molarVolume();
return (m_mw/val); return (m_mw/val);
} }
doublereal doublereal
PDSS_HKFT::gibbs_RT_ref() const { PDSS_HKFT::gibbs_RT_ref() const {
double m_psave = m_pres; doublereal m_psave = m_pres;
m_pres = OneAtm; m_pres = OneAtm;
double ee = gibbs_RT(); doublereal ee = gibbs_RT();
m_pres = m_psave; m_pres = m_psave;
return ee; return ee;
} }
doublereal doublereal
PDSS_HKFT::enthalpy_RT_ref() const { PDSS_HKFT::enthalpy_RT_ref() const {
double m_psave = m_pres; doublereal m_psave = m_pres;
m_pres = OneAtm; m_pres = OneAtm;
double hh = enthalpy_RT(); doublereal hh = enthalpy_RT();
m_pres = m_psave; m_pres = m_psave;
return hh; return hh;
} }
doublereal doublereal
PDSS_HKFT::entropy_R_ref() const { PDSS_HKFT::entropy_R_ref() const {
double m_psave = m_pres; doublereal m_psave = m_pres;
m_pres = OneAtm; m_pres = OneAtm;
double ee = entropy_R(); doublereal ee = entropy_R();
m_pres = m_psave; m_pres = m_psave;
return ee; return ee;
} }
doublereal doublereal
PDSS_HKFT::cp_R_ref() const { PDSS_HKFT::cp_R_ref() const {
double m_psave = m_pres; doublereal m_psave = m_pres;
m_pres = OneAtm; m_pres = OneAtm;
double ee = cp_R(); doublereal ee = cp_R();
m_pres = m_psave; m_pres = m_psave;
return ee; return ee;
} }
doublereal doublereal
PDSS_HKFT::molarVolume_ref() const { PDSS_HKFT::molarVolume_ref() const {
double m_psave = m_pres; doublereal m_psave = m_pres;
m_pres = OneAtm; m_pres = OneAtm;
double ee = molarVolume(); doublereal ee = molarVolume();
m_pres = m_psave; m_pres = m_psave;
return ee; return ee;
} }
@ -426,15 +426,15 @@ namespace Cantera {
*/ */
m_temp = 273.15 + 25.; m_temp = 273.15 + 25.;
m_pres = OneAtm; m_pres = OneAtm;
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0); doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
m_waterSS->setState_TP(m_temp, m_pres); m_waterSS->setState_TP(m_temp, m_pres);
m_densWaterSS = m_waterSS->density(); m_densWaterSS = m_waterSS->density();
m_Z_pr_tr = -1.0 / relepsilon; m_Z_pr_tr = -1.0 / relepsilon;
//double m_Z_pr_tr = -0.0127803; //doublereal m_Z_pr_tr = -0.0127803;
//printf("m_Z_pr_tr = %20.10g\n", m_Z_pr_tr ); //printf("m_Z_pr_tr = %20.10g\n", m_Z_pr_tr );
double drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1); doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
//double m_Y_pr_tr = -5.799E-5; //doublereal m_Y_pr_tr = -5.799E-5;
m_Y_pr_tr = drelepsilondT / (relepsilon * relepsilon); m_Y_pr_tr = drelepsilondT / (relepsilon * relepsilon);
//printf("m_Y_pr_tr = %20.10g\n", m_Y_pr_tr ); //printf("m_Y_pr_tr = %20.10g\n", m_Y_pr_tr );
@ -447,9 +447,9 @@ namespace Cantera {
//! Ok, we have mu. Let's check it against the input value //! Ok, we have mu. Let's check it against the input value
// of DH_F to see that we have some internal consistency // of DH_F to see that we have some internal consistency
double Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184); doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
double DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184; doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
// If the discrepency is greater than 100 cal gmol-1, print // If the discrepency is greater than 100 cal gmol-1, print
// an error and exit. // an error and exit.
@ -458,15 +458,15 @@ namespace Cantera {
"DHjmol is not consistent with G and S" + "DHjmol is not consistent with G and S" +
fp2str(Hcalc) + " vs " + fp2str(DHjmol)); fp2str(Hcalc) + " vs " + fp2str(DHjmol));
} }
double nu = 166027; doublereal nu = 166027;
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082); doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
double gval = gstar(m_temp, m_pres, 0); doublereal gval = gstar(m_temp, m_pres, 0);
double dgvaldT = gstar(m_temp, m_pres, 1); doublereal dgvaldT = gstar(m_temp, m_pres, 1);
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval; doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
double dr_e_jdT = fabs(m_charge_j) * dgvaldT; doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
m_domega_jdT_prtr = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT) m_domega_jdT_prtr = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
@ -526,21 +526,21 @@ namespace Cantera {
} }
if (hh->hasChild("DG0_f_Pr_Tr")) { if (hh->hasChild("DG0_f_Pr_Tr")) {
double val = getFloat(*hh, "DG0_f_Pr_Tr"); doublereal val = getFloat(*hh, "DG0_f_Pr_Tr");
m_deltaG_formation_tr_pr = val; m_deltaG_formation_tr_pr = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DG0_f_Pr_Tr field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DG0_f_Pr_Tr field");
} }
if (hh->hasChild("DH0_f_Pr_Tr")) { if (hh->hasChild("DH0_f_Pr_Tr")) {
double val = getFloat(*hh, "DH0_f_Pr_Tr"); doublereal val = getFloat(*hh, "DH0_f_Pr_Tr");
m_deltaH_formation_tr_pr = val; m_deltaH_formation_tr_pr = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DH0_f_Pr_Tr field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DH0_f_Pr_Tr field");
} }
if (hh->hasChild("S0_Pr_Tr")) { if (hh->hasChild("S0_Pr_Tr")) {
double val = getFloat(*hh, "S0_Pr_Tr"); doublereal val = getFloat(*hh, "S0_Pr_Tr");
m_Entrop_tr_pr= val; m_Entrop_tr_pr= val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing S0_Pr_Tr field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing S0_Pr_Tr field");
@ -558,44 +558,44 @@ namespace Cantera {
+ speciesNode.name()); + speciesNode.name());
} }
if (ss->hasChild("a1")) { if (ss->hasChild("a1")) {
double val = getFloat(*ss, "a1"); doublereal val = getFloat(*ss, "a1");
m_a1 = val; m_a1 = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a1 field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a1 field");
} }
if (ss->hasChild("a2")) { if (ss->hasChild("a2")) {
double val = getFloat(*ss, "a2"); doublereal val = getFloat(*ss, "a2");
m_a2 = val; m_a2 = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a2 field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a2 field");
} }
if (ss->hasChild("a3")) { if (ss->hasChild("a3")) {
double val = getFloat(*ss, "a3"); doublereal val = getFloat(*ss, "a3");
m_a3 = val; m_a3 = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a3 field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a3 field");
} }
if (ss->hasChild("a4")) { if (ss->hasChild("a4")) {
double val = getFloat(*ss, "a4"); doublereal val = getFloat(*ss, "a4");
m_a4 = val; m_a4 = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a4 field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a4 field");
} }
if (ss->hasChild("c1")) { if (ss->hasChild("c1")) {
double val = getFloat(*ss, "c1"); doublereal val = getFloat(*ss, "c1");
m_c1 = val; m_c1 = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c1 field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c1 field");
} }
if (ss->hasChild("c2")) { if (ss->hasChild("c2")) {
double val = getFloat(*ss, "c2"); doublereal val = getFloat(*ss, "c2");
m_c2 = val; m_c2 = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c2 field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c2 field");
} }
if (ss->hasChild("omega_Pr_Tr")) { if (ss->hasChild("omega_Pr_Tr")) {
double val = getFloat(*ss, "omega_Pr_Tr"); doublereal val = getFloat(*ss, "omega_Pr_Tr");
m_omega_pr_tr = val; m_omega_pr_tr = val;
} else { } else {
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing omega_Pr_Tr field"); throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing omega_Pr_Tr field");
@ -645,117 +645,112 @@ namespace Cantera {
double PDSS_HKFT::deltaG() const { doublereal PDSS_HKFT::deltaG() const {
double pbar = m_pres * 1.0E-5; doublereal pbar = m_pres * 1.0E-5;
//double m_presR_bar = OneAtm * 1.0E-5; //doublereal m_presR_bar = OneAtm * 1.0E-5;
double sterm = - m_Entrop_tr_pr * (m_temp - 298.15); doublereal sterm = - m_Entrop_tr_pr * (m_temp - 298.15);
double c1term = -m_c1 * (m_temp * log(m_temp/298.15) - (m_temp - 298.15)); doublereal c1term = -m_c1 * (m_temp * log(m_temp/298.15) - (m_temp - 298.15));
double a1term = m_a1 * (pbar - m_presR_bar); doublereal a1term = m_a1 * (pbar - m_presR_bar);
double a2term = m_a2 * log((2600. + pbar)/(2600. + m_presR_bar)); doublereal 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. doublereal 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.)) )); - 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); doublereal a3term = m_a3 / (m_temp - 228.) * (pbar - m_presR_bar);
double a4term = m_a4 / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar)); doublereal a4term = m_a4 / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
double nu = 166027; doublereal nu = 166027;
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082); doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
double gval = gstar(m_temp, m_pres, 0); doublereal gval = gstar(m_temp, m_pres, 0);
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval; doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) ); doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0); doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
double Z = -1.0 / relepsilon; doublereal Z = -1.0 / relepsilon;
double wterm = - omega_j * (Z + 1.0); doublereal wterm = - omega_j * (Z + 1.0);
double wrterm = m_omega_pr_tr * (m_Z_pr_tr + 1.0); doublereal wrterm = m_omega_pr_tr * (m_Z_pr_tr + 1.0);
double yterm = m_omega_pr_tr * m_Y_pr_tr * (m_temp - 298.15); doublereal yterm = m_omega_pr_tr * m_Y_pr_tr * (m_temp - 298.15);
double deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm; doublereal deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;
// Convert to Joules / kmol // Convert to Joules / kmol
double deltaG = deltaG_calgmol * 1.0E3 * 4.184; doublereal deltaG = deltaG_calgmol * 1.0E3 * 4.184;
return deltaG; return deltaG;
} }
double PDSS_HKFT::deltaS() const { doublereal PDSS_HKFT::deltaS() const {
double pbar = m_pres * 1.0E-5; doublereal pbar = m_pres * 1.0E-5;
double c1term = m_c1 * log(m_temp/298.15); doublereal c1term = m_c1 * log(m_temp/298.15);
double c2term = -m_c2 / 228. * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) ) doublereal c2term = -m_c2 / 228. * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) )
+ 1.0 / 228. * log( (298.15*(m_temp-228.)) / (m_temp*(298.15-228.)) )); + 1.0 / 228. * log( (298.15*(m_temp-228.)) / (m_temp*(298.15-228.)) ));
double a3term = m_a3 / (m_temp - 228.) / (m_temp - 228.) * (pbar - m_presR_bar); doublereal a3term = m_a3 / (m_temp - 228.) / (m_temp - 228.) * (pbar - m_presR_bar);
double a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar)); doublereal a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
double nu = 166027; doublereal nu = 166027;
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082); doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
double gval = gstar(m_temp, m_pres, 0); doublereal gval = gstar(m_temp, m_pres, 0);
double dgvaldT = gstar(m_temp, m_pres, 1); doublereal dgvaldT = gstar(m_temp, m_pres, 1);
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval; doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
double dr_e_jdT = fabs(m_charge_j) * dgvaldT; doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) ); doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
double domega_jdT = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT) doublereal domega_jdT = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT; + nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0); doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
double drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1); doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
double Y = drelepsilondT / (relepsilon * relepsilon); doublereal Y = drelepsilondT / (relepsilon * relepsilon);
double Z = -1.0 / relepsilon; doublereal Z = -1.0 / relepsilon;
double wterm = omega_j * Y; doublereal wterm = omega_j * Y;
double wrterm = - m_omega_pr_tr * m_Y_pr_tr; doublereal wrterm = - m_omega_pr_tr * m_Y_pr_tr;
double otterm = domega_jdT * (Z + 1.0); doublereal otterm = domega_jdT * (Z + 1.0);
double otrterm = - m_domega_jdT_prtr * (m_Z_pr_tr + 1.0); doublereal otrterm = - m_domega_jdT_prtr * (m_Z_pr_tr + 1.0);
double deltaS_calgmol = c1term + c2term + a3term + a4term + wterm + wrterm + otterm + otrterm; doublereal deltaS_calgmol = c1term + c2term + a3term + a4term + wterm + wrterm + otterm + otrterm;
// Convert to Joules / kmol // Convert to Joules / kmol
double deltaS = deltaS_calgmol * 1.0E3 * 4.184; doublereal deltaS = deltaS_calgmol * 1.0E3 * 4.184;
return deltaS; return deltaS;
} }
double PDSS_HKFT::electrostatic_radii_calc() {
return 0.0;
}
// Internal formula for the calculation of a_g()
//! Internal formula for the calculation of a_g()
/* /*
* The output of this is in units of Angstroms * The output of this is in units of Angstroms
*/ */
double PDSS_HKFT::ag(const double temp, const int ifunc) const { doublereal PDSS_HKFT::ag(const doublereal temp, const int ifunc) const {
static double ag_coeff[3] = { -2.037662, 5.747000E-3, -6.557892E-6}; static doublereal ag_coeff[3] = { -2.037662, 5.747000E-3, -6.557892E-6};
if (ifunc == 0) { if (ifunc == 0) {
double t2 = temp * temp; doublereal t2 = temp * temp;
double val = ag_coeff[0] + ag_coeff[1] * temp + ag_coeff[2] * t2; doublereal val = ag_coeff[0] + ag_coeff[1] * temp + ag_coeff[2] * t2;
return val; return val;
} else if (ifunc == 1) { } else if (ifunc == 1) {
return ag_coeff[1] + ag_coeff[2] * 2.0 * temp; return ag_coeff[1] + ag_coeff[2] * 2.0 * temp;
@ -767,15 +762,15 @@ namespace Cantera {
} }
//! Internal formula for the calculation of b_g() // Internal formula for the calculation of b_g()
/* /*
* the output of this is unitless * the output of this is unitless
*/ */
double PDSS_HKFT::bg(const double temp, const int ifunc) const { doublereal PDSS_HKFT::bg(const doublereal temp, const int ifunc) const {
static double bg_coeff[3] = { 6.107361, -1.074377E-2, 1.268348E-5}; static doublereal bg_coeff[3] = { 6.107361, -1.074377E-2, 1.268348E-5};
if (ifunc == 0) { if (ifunc == 0) {
double t2 = temp * temp; doublereal t2 = temp * temp;
double val = bg_coeff[0] + bg_coeff[1] * temp + bg_coeff[2] * t2; doublereal val = bg_coeff[0] + bg_coeff[1] * temp + bg_coeff[2] * t2;
return val; return val;
} else if (ifunc == 1) { } else if (ifunc == 1) {
return bg_coeff[1] + bg_coeff[2] * 2.0 * temp; return bg_coeff[1] + bg_coeff[2] * 2.0 * temp;
@ -787,24 +782,24 @@ namespace Cantera {
} }
double PDSS_HKFT::f(const double temp, const double pres, const int ifunc) const { doublereal PDSS_HKFT::f(const doublereal temp, const doublereal pres, const int ifunc) const {
static double af_coeff[3] = { 3.666666E1, -0.1504956E-9, 0.5107997E-13}; static doublereal af_coeff[3] = { 3.666666E1, -0.1504956E-9, 0.5107997E-13};
double TC = temp - 273.15; doublereal TC = temp - 273.15;
double presBar = pres / 1.0E5; doublereal presBar = pres / 1.0E5;
if (TC < 155.0) return 0.0; if (TC < 155.0) return 0.0;
if (TC > 355.0) TC = 355.0; if (TC > 355.0) TC = 355.0;
if (presBar > 1000.) return 0.0; if (presBar > 1000.) return 0.0;
double T1 = (TC-155.0)/300.; doublereal T1 = (TC-155.0)/300.;
double fac1; doublereal fac1;
double p2 = (1000. - presBar) * (1000. - presBar); doublereal p2 = (1000. - presBar) * (1000. - presBar);
double p3 = (1000. - presBar) * p2; doublereal p3 = (1000. - presBar) * p2;
double p4 = p2 * p2; doublereal p4 = p2 * p2;
double fac2 = af_coeff[1] * p3 + af_coeff[2] * p4; doublereal fac2 = af_coeff[1] * p3 + af_coeff[2] * p4;
if (ifunc == 0) { if (ifunc == 0) {
fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0); fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0);
return fac1 * fac2; return fac1 * fac2;
@ -825,14 +820,14 @@ namespace Cantera {
} }
double PDSS_HKFT::g(const double temp, const double pres, const int ifunc) const { doublereal PDSS_HKFT::g(const doublereal temp, const doublereal pres, const int ifunc) const {
double afunc = ag(temp, 0); doublereal afunc = ag(temp, 0);
double bfunc = bg(temp, 0); doublereal bfunc = bg(temp, 0);
m_waterSS->setState_TP(temp, pres); m_waterSS->setState_TP(temp, pres);
m_densWaterSS = m_waterSS->density(); m_densWaterSS = m_waterSS->density();
// density in gm cm-3 // density in gm cm-3
double dens = m_densWaterSS * 1.0E-3; doublereal dens = m_densWaterSS * 1.0E-3;
double gval = afunc * pow((1.0-dens), bfunc); doublereal gval = afunc * pow((1.0-dens), bfunc);
if (dens >= 1.0) { if (dens >= 1.0) {
return 0.0; return 0.0;
} }
@ -840,33 +835,33 @@ namespace Cantera {
return gval; return gval;
} else if (ifunc == 1 || ifunc == 2) { } else if (ifunc == 1 || ifunc == 2) {
double afuncdT = ag(temp, 1); doublereal afuncdT = ag(temp, 1);
double bfuncdT = bg(temp, 1); doublereal bfuncdT = bg(temp, 1);
double alpha = m_waterSS->thermalExpansionCoeff(); doublereal alpha = m_waterSS->thermalExpansionCoeff();
double fac1 = afuncdT * gval / afunc; doublereal fac1 = afuncdT * gval / afunc;
double fac2 = bfuncdT * gval * log(1.0 - dens); doublereal fac2 = bfuncdT * gval * log(1.0 - dens);
double fac3 = gval * alpha * bfunc * dens / (1.0 - dens); doublereal fac3 = gval * alpha * bfunc * dens / (1.0 - dens);
double dgdt = fac1 + fac2 + fac3; doublereal dgdt = fac1 + fac2 + fac3;
if (ifunc == 1) { if (ifunc == 1) {
return dgdt; return dgdt;
} }
double afuncdT2 = ag(temp, 2); doublereal afuncdT2 = ag(temp, 2);
double bfuncdT2 = bg(temp, 2); doublereal bfuncdT2 = bg(temp, 2);
double dfac1dT = dgdt * afuncdT / afunc + afuncdT2 * gval / afunc doublereal dfac1dT = dgdt * afuncdT / afunc + afuncdT2 * gval / afunc
- afuncdT * afuncdT * gval / (afunc * afunc); - afuncdT * afuncdT * gval / (afunc * afunc);
double ddensdT = - alpha * dens; doublereal ddensdT = - alpha * dens;
double dfac2dT = bfuncdT2 * gval * log(1.0 - dens) doublereal dfac2dT = bfuncdT2 * gval * log(1.0 - dens)
+ bfuncdT * dgdt * log(1.0 - dens) + bfuncdT * dgdt * log(1.0 - dens)
- bfuncdT * gval /(1.0 - dens) * ddensdT; - bfuncdT * gval /(1.0 - dens) * ddensdT;
double dalphadT = m_waterSS->dthermalExpansionCoeffdT(); doublereal dalphadT = m_waterSS->dthermalExpansionCoeffdT();
double dfac3dT = dgdt * alpha * bfunc * dens / (1.0 - dens) doublereal dfac3dT = dgdt * alpha * bfunc * dens / (1.0 - dens)
+ gval * dalphadT * bfunc * dens / (1.0 - dens) + gval * dalphadT * bfunc * dens / (1.0 - dens)
+ gval * alpha * bfuncdT * dens / (1.0 - dens) + gval * alpha * bfuncdT * dens / (1.0 - dens)
+ gval * alpha * bfunc * ddensdT / (1.0 - dens) + gval * alpha * bfunc * ddensdT / (1.0 - dens)
@ -875,9 +870,9 @@ namespace Cantera {
return dfac1dT + dfac2dT + dfac3dT; return dfac1dT + dfac2dT + dfac3dT;
} else if (ifunc == 3) { } else if (ifunc == 3) {
double beta = m_waterSS->isothermalCompressibility(); doublereal beta = m_waterSS->isothermalCompressibility();
double dgdp = - bfunc * gval * dens * beta / (1.0 - dens); doublereal dgdp = - bfunc * gval * dens * beta / (1.0 - dens);
return dgdp; return dgdp;
} else { } else {
@ -887,9 +882,9 @@ namespace Cantera {
} }
double PDSS_HKFT::gstar(const double temp, const double pres, const int ifunc) const { doublereal PDSS_HKFT::gstar(const doublereal temp, const doublereal pres, const int ifunc) const {
double gval = g(temp, pres, ifunc); doublereal gval = g(temp, pres, ifunc);
double fval = f(temp, pres, ifunc); doublereal fval = f(temp, pres, ifunc);
return gval - fval; return gval - fval;
} }
@ -914,7 +909,7 @@ namespace Cantera {
*/ */
struct GeData { struct GeData {
char name[4]; ///< Null Terminated name, First letter capitalized char name[4]; ///< Null Terminated name, First letter capitalized
double GeValue; /// < Gibbs free energies of elements J kmol-1 doublereal GeValue; /// < Gibbs free energies of elements J kmol-1
}; };
//! Values of G_elements(T=298.15,1atm) //! Values of G_elements(T=298.15,1atm)
@ -951,12 +946,12 @@ namespace Cantera {
* @exception CanteraError * @exception CanteraError
* If a match is not found, a CanteraError is thrown as well * If a match is not found, a CanteraError is thrown as well
*/ */
double PDSS_HKFT::LookupGe(const std::string& s) { doublereal PDSS_HKFT::LookupGe(const std::string& elemName) {
#ifdef OLDWAY #ifdef OLDWAY
int num = sizeof(geDataTable) / sizeof(struct GeData); int num = sizeof(geDataTable) / sizeof(struct GeData);
string s3 = s.substr(0,3); string s3 = elemName.substr(0,3);
for (int i = 0; i < num; i++) { for (int i = 0; i < num; i++) {
//if (!std::strncmp(s.c_str(), aWTable[i].name, 3)) { //if (!std::strncmp(elemName.c_str(), aWTable[i].name, 3)) {
if (s3 == geDataTable[i].name) { if (s3 == geDataTable[i].name) {
return (geDataTable[i].GeValue); return (geDataTable[i].GeValue);
} }
@ -964,14 +959,14 @@ namespace Cantera {
throw CanteraError("LookupGe", "element " + s + " not found"); throw CanteraError("LookupGe", "element " + s + " not found");
return -1.0; return -1.0;
#else #else
int iE = m_tp->elementIndex(s); int iE = m_tp->elementIndex(elemName);
if (iE < 0) { if (iE < 0) {
throw CanteraError("PDSS_HKFT::LookupGe", "element " + s + " not found"); throw CanteraError("PDSS_HKFT::LookupGe", "element " + elemName + " not found");
} }
doublereal geValue = m_tp->entropyElement298(iE); doublereal geValue = m_tp->entropyElement298(iE);
if (geValue == ENTROPY298_UNKNOWN) { if (geValue == ENTROPY298_UNKNOWN) {
throw CanteraError("PDSS_HKFT::LookupGe", throw CanteraError("PDSS_HKFT::LookupGe",
"element " + s + " doesn not have a supplied entropy298"); "element " + elemName + " doesn not have a supplied entropy298");
} }
geValue *= (-298.15); geValue *= (-298.15);
return geValue; return geValue;
@ -983,11 +978,11 @@ namespace Cantera {
* Ok let's get the element compositions and conversion factors. * Ok let's get the element compositions and conversion factors.
*/ */
int ne = m_tp->nElements(); int ne = m_tp->nElements();
double na; doublereal na;
double ge; doublereal ge;
string ename; string ename;
double totalSum = 0.0; doublereal totalSum = 0.0;
for (int m = 0; m < ne; m++) { for (int m = 0; m < ne; m++) {
na = m_tp->nAtoms(m_spindex, m); na = m_tp->nAtoms(m_spindex, m);
if (na > 0.0) { if (na > 0.0) {
@ -1003,7 +998,7 @@ namespace Cantera {
totalSum -= m_charge_j * ge; totalSum -= m_charge_j * ge;
} }
// Ok, now do the calculation. Convert to joules kmol-1 // Ok, now do the calculation. Convert to joules kmol-1
double dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3; doublereal dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3;
//! Store the result into an internal variable. //! Store the result into an internal variable.
m_Mu0_tr_pr = dg + totalSum; m_Mu0_tr_pr = dg + totalSum;
} }

98
Cantera/src/thermo/PDSS_HKFT.h
View file

@ -424,7 +424,7 @@ namespace Cantera {
* This is eEqn. 59 in Johnson et al. (1992). * This is eEqn. 59 in Johnson et al. (1992).
* *
*/ */
double deltaG() const; doublereal deltaG() const;
//! Main routine that actually calculates the entropy difference //! Main routine that actually calculates the entropy difference
//! between the reference state at Tr, Pr and T,P //! between the reference state at Tr, Pr and T,P
@ -432,15 +432,49 @@ namespace Cantera {
* This is eEqn. 61 in Johnson et al. (1992). Actually, there appears to * This is eEqn. 61 in Johnson et al. (1992). Actually, there appears to
* be an error in the latter. This is a correction. * be an error in the latter. This is a correction.
*/ */
double deltaS() const; doublereal deltaS() const;
//! Internal formula for the calculation of a_g()
/*!
* The output of this is in units of Angstroms
*
* @param temp Temperature (K)
*
* @param ifunc parameters specifying the desired information
* - 0 function value
* - 1 derivative wrt temperature
* - 2 2nd derivative wrt temperature
* - 3 derivative wrt pressure
*/
doublereal ag(const doublereal temp, const int ifunc = 0) const;
double electrostatic_radii_calc(); //! Internal formula for the calculation of b_g()
/*!
* the output of this is unitless
*
* @param temp Temperature (K)
*
* @param ifunc parameters specifying the desired information
* - 0 function value
* - 1 derivative wrt temperature
* - 2 2nd derivative wrt temperature
* - 3 derivative wrt pressure
*/
doublereal bg(const doublereal temp, const int ifunc = 0) const;
//! function g appearing in the formulation
double ag(const double temp, const int ifunc = 0) const; /*!
double bg(const double temp, const int ifunc = 0) const; * Function g appearing in the Johnson et al formulation
double g(const double temp, const double pres, const int ifunc = 0) const; *
* @param temp Temperature kelvin
* @param pres Pressure (pascal)
* @param ifunc parameters specifying the desired information
* - 0 function value
* - 1 derivative wrt temperature
* - 2 2nd derivative wrt temperature
* - 3 derivative wrt pressure
*/
doublereal g(const doublereal temp, const doublereal pres, const int ifunc = 0) const;
//! Difference function f appearing in the formulation //! Difference function f appearing in the formulation
/*! /*!
@ -455,10 +489,44 @@ namespace Cantera {
* - 2 2nd derivative wrt temperature * - 2 2nd derivative wrt temperature
* - 3 derivative wrt pressure * - 3 derivative wrt pressure
*/ */
double f(const double temp, const double pres, const int ifunc = 0) const; doublereal f(const doublereal temp, const doublereal 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); //! Evaluate the Gstar value appearing in the HKFT formulation
/*!
*
* @param temp Temperature kelvin
* @param pres Pressure (pascal)
* @param ifunc parameters specifying the desired information
* - 0 function value
* - 1 derivative wrt temperature
* - 2 2nd derivative wrt temperature
* - 3 derivative wrt pressure
*/
doublereal gstar(const doublereal temp, const doublereal pres, const int ifunc = 0) const;
//! Function to look up Element Free Energies
/*!
*
* This static function looks up the argument string in the
* element database and returns the associated 298 K Gibbs Free energy
* of the element in its stable state
*
* @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
*/
doublereal LookupGe(const std::string& elemName);
//! Translate a Gibbs free energy of formation value to a NIST-based Chemical potential
/*!
* Internally, this function is used to translate the input value, m_deltaG_formation_tr_pr,
* to the internally storred value, m_Mu0_tr_pr.
*/
void convertDGFormation(); void convertDGFormation();
private: private:
@ -475,7 +543,7 @@ namespace Cantera {
/*! /*!
* internal temporary variable * internal temporary variable
*/ */
mutable double m_densWaterSS; mutable doublereal m_densWaterSS;
/** /**
* Pointer to the water property calculator * Pointer to the water property calculator
@ -545,11 +613,11 @@ namespace Cantera {
//! omega_pr_tr coefficient(cal gmol-1) //! omega_pr_tr coefficient(cal gmol-1)
doublereal m_omega_pr_tr; doublereal m_omega_pr_tr;
//! y = dZdT = 1/(esp*esp) desp/dT //! y = dZdT = 1/(esp*esp) desp/dT at 298.15 and 1 bar
double m_Y_pr_tr; doublereal m_Y_pr_tr;
//! Z = -1 / relEpsilon at 298.15 and 1 bar
double m_Z_pr_tr; doublereal m_Z_pr_tr;
//! Reference pressure is 1 atm in units of bar= 1.0132 //! Reference pressure is 1 atm in units of bar= 1.0132
doublereal m_presR_bar; doublereal m_presR_bar;

4
Cantera/src/thermo/SpeciesThermoInterpType.cpp
View file

@ -63,8 +63,8 @@ namespace Cantera {
} }
void STITbyPDSS::initAllPtrs(int k, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr) { void STITbyPDSS::initAllPtrs(int speciesIndex, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr) {
AssertThrow(k == m_speciesIndex, "STITbyPDSS::initAllPtrs internal confusion"); AssertThrow(speciesIndex == m_speciesIndex, "STITbyPDSS::initAllPtrs internal confusion");
m_vpssmgr_ptr = vpssmgr_ptr; m_vpssmgr_ptr = vpssmgr_ptr;
m_PDSS_ptr = PDSS_ptr; m_PDSS_ptr = PDSS_ptr;
} }

58
Cantera/src/thermo/SpeciesThermoInterpType.h
View file

@ -151,7 +151,20 @@ namespace Cantera {
}; };
//! Class for the thermoydnamic manager for an individual species' reference state
//! which usess the PDSS base class to satisfy the requests.
/*!
*
* This class is a pass-through class for handling thermodynamics calls
* for reference state thermo to an pressure dependent standard state (PDSS)
* class. For some situations, it makes no sense to have a reference state
* at all. One example of this is the real water standard state.
*
* What this class does is just to pass through the calls for thermo at (T , p0)
* to the PDSS class, which evaluates the calls at (T, p0).
*
* @ingroup spthermo
*/
class STITbyPDSS : public SpeciesThermoInterpType { class STITbyPDSS : public SpeciesThermoInterpType {
public: public:
@ -159,11 +172,18 @@ namespace Cantera {
//! Constructor //! Constructor
STITbyPDSS(); STITbyPDSS();
//! Main Constructor
//! Constructor /*!
*
STITbyPDSS(int k, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr); * @param speciesIndex species index for this object. Note, this must
* agree with what was internally set before.
*
* @param vpssmgr_ptr Pointer to the Variable pressure standard state manager
* that owns the PDSS object that will handle calls for this object
*
* @param PDSS_ptr Pointer to the PDSS object that handles calls for this object
*/
STITbyPDSS(int speciesIndex, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr);
//! copy constructor //! copy constructor
/*! /*!
@ -177,7 +197,22 @@ namespace Cantera {
//! duplicator //! duplicator
virtual SpeciesThermoInterpType *duplMyselfAsSpeciesThermoInterpType() const; virtual SpeciesThermoInterpType *duplMyselfAsSpeciesThermoInterpType() const;
void initAllPtrs(int k, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr); //! Initialize and/or Reinitialize all the pointers for this object
/*!
* This routine is needed because the STITbyPDSS object doesn't own the
* underlying objects. Therefore, shallow copies during duplication operations
* may fail.
*
* @param speciesIndex species index for this object. Note, this must
* agree with what was internally set before.
*
* @param vpssmgr_ptr Pointer to the Variable pressure standard state manager
* that owns the PDSS object that will handle calls for this object
*
* @param PDSS_ptr Pointer to the PDSS object that handles calls for this object
*
*/
void initAllPtrs(int speciesIndex, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr);
//! Returns the minimum temperature that the thermo //! Returns the minimum temperature that the thermo
//! parameterization is valid //! parameterization is valid
@ -270,8 +305,17 @@ namespace Cantera {
private: private:
//! Pointer to the Variable pressure standard state manager
//! that owns the PDSS object that will handle calls for this object
VPSSMgr *m_vpssmgr_ptr; VPSSMgr *m_vpssmgr_ptr;
//! Pointer to the PDSS object that handles calls for this object
/*!
* This object is not owned by the current one.
*/
PDSS *m_PDSS_ptr; PDSS *m_PDSS_ptr;
//! Species index within the phase
int m_speciesIndex; int m_speciesIndex;
}; };

6
Cantera/src/thermo/SpeciesThermoMgr.h
View file

@ -125,6 +125,7 @@ namespace Cantera {
*/ */
class UnknownSpeciesThermo : public CanteraError { class UnknownSpeciesThermo : public CanteraError {
public: public:
//! constructor //! constructor
/*! /*!
* @param proc name of the procecdure * @param proc name of the procecdure
@ -134,6 +135,11 @@ namespace Cantera {
CanteraError(proc, "Specified species parameterization type (" + int2str(type) CanteraError(proc, "Specified species parameterization type (" + int2str(type)
+ ") does not match any known type.") {} + ") does not match any known type.") {}
//! Alternate constructor
/*!
* @param proc name of the procecdure
* @param stype String name for the unknown type
*/
UnknownSpeciesThermo(std::string proc, std::string stype) : UnknownSpeciesThermo(std::string proc, std::string stype) :
CanteraError(proc, "Specified species parameterization type (" + stype CanteraError(proc, "Specified species parameterization type (" + stype
+ ") does not match any known type.") {} + ") does not match any known type.") {}