TEST(WaterSSTP, fromScratch)
{
WaterSSTP water;
water.addSpecies(make_species("H2O", "H:2, O:1", h2o_nasa_coeffs));
water.initThermo();
water.setState_TP(298.15, 1e5);
EXPECT_NEAR(water.enthalpy_mole() / 1e6, -285.83, 2e-2);
}
int main()
{
#ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
double pres;
try {
WaterSSTP* w = new WaterSSTP("waterTPphase.xml","");
delete w;
char iFile[80], file_ID[80];
strcpy(iFile, "waterTPphase.xml");
sprintf(file_ID,"%s#water", iFile);
XML_Node* xm = get_XML_NameID("phase", file_ID, 0);
w = new WaterSSTP(*xm);
delete w;
strcpy(iFile, "waterTPphase.xml");
sprintf(file_ID,"%s#water", iFile);
xm = get_XML_NameID("phase", file_ID, 0);
w = new WaterSSTP();
importPhase(*xm, w);
/*
* Print out the triple point conditions
*/
double temp = 273.16;
pres = w->satPressure(temp);
printf("psat(%g) = %g\n", temp, pres);
double presLow = 1.0E-2;
temp = 298.15;
double oneBar = 1.0E5;
double vol;
printf("Comparisons to NIST: (see http://webbook.nist.gov):\n\n");
w->setDensity(1.0E-8);
w->setState_TP(temp, presLow);
double h = w->enthalpy_mole();
printf("H0(298.15) = %g J/kmol\n", h);
double h298 = h;
double s = w->entropy_mole();
s -= GasConstant * log(oneBar/presLow);
printf("S0(298.15) = %g J/kmolK\n", s);
double T[20];
T[0] = 298.15;
T[1] = 500.;
T[2] = 600.;
T[3] = 1000.;
double Cp0, delh0, delg0, g;
double Cp0_ss;
printf("\nIdeal Gas Standard State:\n");
printf(" T Cp0 S0 "
" -(G0-H298)/T H0-H298\n");
printf(" (K) (J/molK) (J/molK) "
" (J/molK) (kJ/mol)\n");
for (int i = 0; i < 4; i++) {
temp = T[i];
w->setState_TP(temp, presLow);
h = w->enthalpy_mole();
delh0 = tvalue(h - h298, 1.0E-6);
g = w->gibbs_mole();
delg0 = (g - h298)/temp + GasConstant * log(oneBar/presLow);
Cp0 = w->cp_mole();
{
w->getCp_R(&Cp0_ss);
Cp0_ss *= GasConstant;
if (fabs(Cp0_ss - Cp0) > 1.0E-5) {
printf("Inconsistency!\n");
exit(-1);
}
}
s = w->entropy_mole();
s -= GasConstant * log(oneBar/presLow);
printf("%10g %10g %13g %13g %13g\n", temp, Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6);
}
printf("\n\n");
temp = 298.15;
w->setDensity(1000.);
w->setState_TP(temp, oneBar);
h = w->enthalpy_mole();
printf("H_liq(298.15, onebar) = %g J/kmol\n", h);
double h298l = h;
s = w->entropy_mole();
printf("S_liq(298.15, onebar) = %g J/kmolK\n", s);
T[0] = 273.19;
T[1] = 298.15;
T[2] = 300.;
T[3] = 373.15;
T[4] = 400.;
T[5] = 500.;
printf("\nLiquid 1bar or psat Standard State\n");
printf(" T press psat Cp0 S0 "
" -(G0-H298)/T H0-H298\n");
printf(" (K) (bar) (bar) (J/molK) (J/molK)"
" (J/molK) (kJ/mol)\n");
for (int i = 0; i < 6; i++) {
temp = T[i];
double psat = w->satPressure(temp);
double press = oneBar;
if (psat > press) {
press = psat*1.002;
}
w->setState_TP(temp, press);
h = w->enthalpy_mole();
delh0 = tvalue(h - h298l, 1.0E-6);
g = w->gibbs_mole();
delg0 = (g - h298l)/temp;
Cp0 = w->cp_mole();
s = w->entropy_mole();
printf("%10g %10g %12g %13g %13g %13g %13g\n", temp, press*1.0E-5,
psat*1.0E-5,
Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6);
}
printf("\nLiquid Densities:\n");
printf(" T press psat Density molarVol "
"\n");
printf(" (K) (bar) (bar) (kg/m3) (m3/kmol)"
"\n");
for (int i = 0; i < 6; i++) {
temp = T[i];
double psat = w->satPressure(temp);
double press = oneBar;
if (psat > press) {
press = psat*1.002;
}
w->setState_TP(temp, press);
double d = w->density();
double mw = w->molecularWeight(0);
double vbar = mw/d;
// not implemented
//w.getPartialMolarVolumes(&vbar);
printf("%10g %10g %12g %13g %13g\n", temp, press*1.0E-5,
psat*1.0E-5, d, vbar);
}
printf("\nLiquid 1bar or psat State: Partial Molar Quantities\n");
printf(" T press psat Cpbar Sbar "
" -(G0-H298)/T H0-H298 Volume\n");
printf(" (K) (bar) (bar) (J/molK) (J/molK)"
" (J/molK) (kJ/mol) m3/kmol\n");
for (int i = 0; i < 6; i++) {
temp = T[i];
double psat = w->satPressure(temp);
double press = oneBar;
if (psat > press) {
press = psat*1.002;
}
w->setState_TP(temp, press);
w->getPartialMolarEnthalpies(&h);
delh0 = tvalue(h - h298l, 1.0E-6);
w->getChemPotentials(&g);
delg0 = (g - h298l)/temp;
w->getPartialMolarCp(&Cp0);
w->getPartialMolarEntropies(&s);
w->getPartialMolarVolumes(&vol);
printf("%10g %10g %12g %13g %13g %13g %13g %13g\n", temp, press*1.0E-5,
psat*1.0E-5,
Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6, vol);
}
printf("\nLiquid 1bar or psat State: Standard State Quantities\n");
printf(" T press psat Cpbar Sbar "
" -(G0-H298)/T H0-H298 Volume\n");
printf(" (K) (bar) (bar) (J/molK) (J/molK)"
" (J/molK) (kJ/mol) m3/kmol\n");
for (int i = 0; i < 6; i++) {
temp = T[i];
double psat = w->satPressure(temp);
double press = oneBar;
if (psat > press) {
press = psat*1.002;
}
w->setState_TP(temp, press);
w->getEnthalpy_RT(&h);
h *= temp * GasConstant;
delh0 = tvalue(h - h298l, 1.0E-6);
w->getStandardChemPotentials(&g);
delg0 = (g - h298l)/temp;
w->getCp_R(&Cp0);
Cp0 *= GasConstant;
w->getEntropy_R(&s);
s *= GasConstant;
w->getStandardVolumes(&vol);
printf("%10g %10g %12g %13g %13g %13g %13g %13g\n", temp, press*1.0E-5,
psat*1.0E-5,
Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6, vol);
}
printf("\nLiquid 1bar or psat State: Reference State Quantities (Always 1 atm no matter what system pressure is)\n");
printf(" T press psat Cpbar Sbar "
" -(G0-H298)/T H0-H298 Volume\n");
printf(" (K) (bar) (bar) (J/molK) (J/molK)"
" (J/molK) (kJ/mol) m3/kmol\n");
for (int i = 0; i < 6; i++) {
temp = T[i];
double psat = w->satPressure(temp);
double press = oneBar;
if (psat > press) {
press = psat*1.002;
}
w->setState_TP(temp, press);
w->getEnthalpy_RT_ref(&h);
h *= temp * GasConstant;
delh0 = tvalue(h - h298l, 1.0E-6);
w->getGibbs_ref(&g);
delg0 = (g - h298l)/temp;
w->getCp_R_ref(&Cp0);
Cp0 *= GasConstant;
w->getEntropy_R_ref(&s);
s *= GasConstant;
w->getStandardVolumes_ref(&vol);
printf("%10g %10g %12g %13g %13g %13g %13g %13g\n", temp, press*1.0E-5,
psat*1.0E-5,
Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6, vol);
}
printf("\nLiquid 1 atm: Standard State Quantities - Should agree with table above\n");
printf(" T press psat Cpbar Sbar "
" -(G0-H298)/T H0-H298 Volume\n");
printf(" (K) (bar) (bar) (J/molK) (J/molK)"
" (J/molK) (kJ/mol) m3/kmol\n");
for (int i = 0; i < 6; i++) {
temp = T[i];
double psat = w->satPressure(temp);
double press = OneAtm;
w->setState_TP(temp, press);
w->getEnthalpy_RT(&h);
h *= temp * GasConstant;
delh0 = tvalue(h - h298l, 1.0E-6);
w->getStandardChemPotentials(&g);
delg0 = (g - h298l)/temp;
w->getCp_R(&Cp0);
Cp0 *= GasConstant;
w->getEntropy_R(&s);
s *= GasConstant;
w->getStandardVolumes(&vol);
printf("%10g %10g %12g %13g %13g %13g %13g %13g\n", temp, press*1.0E-5,
psat*1.0E-5,
Cp0*1.0E-3, s*1.0E-3,
-delg0*1.0E-3, delh0*1.0E-6, vol);
}
printf("\n\nTable of increasing Enthalpy at 1 atm\n\n");
double dens;
printf(" Enthalpy, Temperature, x_Vapor, Density, Entropy_mass, Gibbs_mass\n");
w->setState_TP(298., OneAtm);
double Hset = w->enthalpy_mass();
double vapFrac = w->vaporFraction();
double Tcalc = w->temperature();
double Scalc = w->entropy_mass();
double Gcalc = w->gibbs_mass();
dens = w->density();
printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
w->setState_HP(Hset, OneAtm);
vapFrac = w->vaporFraction();
Tcalc = w->temperature();
dens = w->density();
Scalc = w->entropy_mass();
Gcalc = w->gibbs_mass();
printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
double deltaH = 100000.;
for (int i = 0; i < 40; i++) {
Hset += deltaH;
try {
w->setState_HP(Hset, OneAtm);
} catch (CanteraError& err) {
err.save();
printf(" %10g, -> Failed to converge, beyond the spinodal probably \n\n", Hset);
popError();
break;
}
vapFrac = w->vaporFraction();
Tcalc = w->temperature();
dens = w->density();
Scalc = w->entropy_mass();
Gcalc = w->gibbs_mass();
printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
}
printf("Critical Temp = %10.3g K\n", w->critTemperature());
printf("Critical Pressure = %10.3g atm\n", w->critPressure()/OneAtm);
printf("Critical Dens = %10.3g kg/m3\n", w->critDensity());
delete w;
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
Cantera::appdelete();
return -1;
}
return 0;
}