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4ba894df55
While the current 'liquid-water-IAPWS95' thermo model only implements liquid (and supercritical) states, the underlying IAPWS formulation can be extended beyond in future revisions. - avoid 'liquid' as part of the nomenclature - YAML phase name is updated to `water-iapws95` - Instead of creating a new wrapper, `iapws95` is added as an alternative backend to the existing `Water` class
316 lines
11 KiB
C++
316 lines
11 KiB
C++
#include "cantera/thermo/ThermoFactory.h"
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#include "cantera/thermo/WaterSSTP.h"
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#include <iostream>
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using namespace std;
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using namespace Cantera;
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double tvalue(double val, double atol = 1.0E-9)
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{
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double rval = val;
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if (fabs(val) < atol) {
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rval = 0.0;
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}
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return rval;
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}
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int main()
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{
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#if defined(_MSC_VER) && _MSC_VER < 1900
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_set_output_format(_TWO_DIGIT_EXPONENT);
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#endif
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double pres;
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try {
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ThermoPhase* w = newPhase("liquidvapor.yaml", "water-iapws95");
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(dynamic_cast<WaterSSTP*>(w))->allowGasPhase(true);
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/*
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* Print out the triple point conditions
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*/
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double temp = 273.16;
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pres = w->satPressure(temp);
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printf("psat(%g) = %g\n", temp, pres);
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double presLow = 1.0E-2;
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temp = 298.15;
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double oneBar = 1.0E5;
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double vol;
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printf("Comparisons to NIST: (see http://webbook.nist.gov):\n\n");
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w->setDensity(1.0E-8);
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w->setState_TP(temp, presLow);
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double h = w->enthalpy_mole();
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printf("H0(298.15) = %g J/kmol\n", h);
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double h298 = h;
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double s = w->entropy_mole();
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s -= GasConstant * log(oneBar/presLow);
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printf("S0(298.15) = %g J/kmolK\n", s);
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double T[20];
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T[0] = 298.15;
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T[1] = 500.;
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T[2] = 600.;
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T[3] = 1000.;
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double Cp0, delh0, delg0, g;
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double Cp0_ss;
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printf("\nIdeal Gas Standard State:\n");
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printf(" T Cp0 S0 "
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" -(G0-H298)/T H0-H298\n");
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printf(" (K) (J/molK) (J/molK) "
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" (J/molK) (kJ/mol)\n");
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for (int i = 0; i < 4; i++) {
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temp = T[i];
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w->setState_TP(temp, presLow);
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h = w->enthalpy_mole();
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delh0 = tvalue(h - h298, 1.0E-6);
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g = w->gibbs_mole();
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delg0 = (g - h298)/temp + GasConstant * log(oneBar/presLow);
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Cp0 = w->cp_mole();
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{
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w->getCp_R(&Cp0_ss);
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Cp0_ss *= GasConstant;
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if (fabs(Cp0_ss - Cp0) > 1.0E-5) {
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printf("Inconsistency!\n");
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exit(-1);
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}
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}
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s = w->entropy_mole();
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s -= GasConstant * log(oneBar/presLow);
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printf("%10g %10g %13.4f %13.4f %13.4f\n", temp, Cp0*1.0E-3, s*1.0E-3,
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-delg0*1.0E-3, delh0*1.0E-6);
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}
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printf("\n\n");
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temp = 298.15;
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w->setDensity(1000.);
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w->setState_TP(temp, oneBar);
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h = w->enthalpy_mole();
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printf("H_liq(298.15, onebar) = %g J/kmol\n", h);
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double h298l = h;
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s = w->entropy_mole();
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printf("S_liq(298.15, onebar) = %g J/kmolK\n", s);
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T[0] = 273.19;
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T[1] = 298.15;
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T[2] = 300.;
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T[3] = 373.15;
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T[4] = 400.;
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T[5] = 500.;
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printf("\nLiquid 1bar or psat Standard State\n");
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printf(" T press psat Cp0 S0 "
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" -(G0-H298)/T H0-H298\n");
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printf(" (K) (bar) (bar) (J/molK) (J/molK)"
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" (J/molK) (kJ/mol)\n");
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for (int i = 0; i < 6; i++) {
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temp = T[i];
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double psat = w->satPressure(temp);
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double press = oneBar;
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if (psat > press) {
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press = psat*1.002;
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}
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w->setState_TP(temp, press);
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h = w->enthalpy_mole();
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delh0 = tvalue(h - h298l, 1.0E-6);
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g = w->gibbs_mole();
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delg0 = (g - h298l)/temp;
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Cp0 = w->cp_mole();
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s = w->entropy_mole();
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printf("%10g %10g %12g %13.4f %13.4f %13.4f %13.4f\n", temp, press*1.0E-5,
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psat*1.0E-5,
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Cp0*1.0E-3, s*1.0E-3,
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-delg0*1.0E-3, delh0*1.0E-6);
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}
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printf("\nLiquid Densities:\n");
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printf(" T press psat Density molarVol "
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"\n");
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printf(" (K) (bar) (bar) (kg/m3) (m3/kmol)"
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"\n");
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for (int i = 0; i < 6; i++) {
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temp = T[i];
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double psat = w->satPressure(temp);
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double press = oneBar;
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if (psat > press) {
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press = psat*1.002;
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}
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w->setState_TP(temp, press);
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double d = w->density();
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double mw = w->molecularWeight(0);
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double vbar = mw/d;
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printf("%10g %10g %12g %13.4f %13.4f\n", temp, press*1.0E-5,
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psat*1.0E-5, d, vbar);
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}
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printf("\nLiquid 1bar or psat State: Partial Molar Quantities\n");
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printf(" T press psat Cpbar Sbar "
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" -(G0-H298)/T H0-H298 Volume\n");
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printf(" (K) (bar) (bar) (J/molK) (J/molK)"
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" (J/molK) (kJ/mol) m3/kmol\n");
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for (int i = 0; i < 6; i++) {
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temp = T[i];
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double psat = w->satPressure(temp);
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double press = oneBar;
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if (psat > press) {
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press = psat*1.002;
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}
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w->setState_TP(temp, press);
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w->getPartialMolarEnthalpies(&h);
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delh0 = tvalue(h - h298l, 1.0E-6);
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w->getChemPotentials(&g);
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delg0 = (g - h298l)/temp;
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w->getPartialMolarCp(&Cp0);
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w->getPartialMolarEntropies(&s);
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w->getPartialMolarVolumes(&vol);
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printf("%10g %10g %12g %13.4f %13.4f %13.4f %13.4f %13.4f\n", temp, press*1.0E-5,
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psat*1.0E-5,
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Cp0*1.0E-3, s*1.0E-3,
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-delg0*1.0E-3, delh0*1.0E-6, vol);
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}
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printf("\nLiquid 1bar or psat State: Standard State Quantities\n");
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printf(" T press psat Cpbar Sbar "
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" -(G0-H298)/T H0-H298 Volume\n");
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printf(" (K) (bar) (bar) (J/molK) (J/molK)"
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" (J/molK) (kJ/mol) m3/kmol\n");
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for (int i = 0; i < 6; i++) {
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temp = T[i];
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double psat = w->satPressure(temp);
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double press = oneBar;
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if (psat > press) {
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press = psat*1.002;
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}
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w->setState_TP(temp, press);
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w->getEnthalpy_RT(&h);
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h *= temp * GasConstant;
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delh0 = tvalue(h - h298l, 1.0E-6);
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w->getStandardChemPotentials(&g);
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delg0 = (g - h298l)/temp;
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w->getCp_R(&Cp0);
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Cp0 *= GasConstant;
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w->getEntropy_R(&s);
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s *= GasConstant;
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w->getStandardVolumes(&vol);
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printf("%10g %10g %12g %13.4f %13.4f %13.4f %13.4f %13.4f\n", temp, press*1.0E-5,
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psat*1.0E-5,
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Cp0*1.0E-3, s*1.0E-3,
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-delg0*1.0E-3, delh0*1.0E-6, vol);
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}
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printf("\nLiquid 1bar or psat State: Reference State Quantities (Always 1 atm no matter what system pressure is)\n");
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printf(" T press psat Cpbar Sbar "
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" -(G0-H298)/T H0-H298 Volume\n");
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printf(" (K) (bar) (bar) (J/molK) (J/molK)"
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" (J/molK) (kJ/mol) m3/kmol\n");
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for (int i = 0; i < 6; i++) {
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temp = T[i];
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double psat = w->satPressure(temp);
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double press = oneBar;
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if (psat > press) {
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press = psat*1.002;
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}
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w->setState_TP(temp, press);
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w->getEnthalpy_RT_ref(&h);
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h *= temp * GasConstant;
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delh0 = tvalue(h - h298l, 1.0E-6);
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w->getGibbs_ref(&g);
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delg0 = (g - h298l)/temp;
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w->getCp_R_ref(&Cp0);
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Cp0 *= GasConstant;
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w->getEntropy_R_ref(&s);
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s *= GasConstant;
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w->getStandardVolumes_ref(&vol);
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printf("%10g %10g %12g %13.4f %13.4f %13.4f %13.4f %13.4f\n", temp, press*1.0E-5,
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psat*1.0E-5,
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Cp0*1.0E-3, s*1.0E-3,
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-delg0*1.0E-3, delh0*1.0E-6, vol);
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}
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printf("\nLiquid 1 atm: Standard State Quantities - Should agree with table above\n");
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printf(" T press psat Cpbar Sbar "
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" -(G0-H298)/T H0-H298 Volume\n");
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printf(" (K) (bar) (bar) (J/molK) (J/molK)"
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" (J/molK) (kJ/mol) m3/kmol\n");
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for (int i = 0; i < 6; i++) {
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temp = T[i];
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double psat = w->satPressure(temp);
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double press = OneAtm;
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w->setState_TP(temp, press);
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w->getEnthalpy_RT(&h);
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h *= temp * GasConstant;
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delh0 = tvalue(h - h298l, 1.0E-6);
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w->getStandardChemPotentials(&g);
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delg0 = (g - h298l)/temp;
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w->getCp_R(&Cp0);
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Cp0 *= GasConstant;
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w->getEntropy_R(&s);
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s *= GasConstant;
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w->getStandardVolumes(&vol);
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printf("%10g %10g %12g %13.4f %13.4f %13.4f %13.4f %13.4f\n", temp, press*1.0E-5,
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psat*1.0E-5,
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Cp0*1.0E-3, s*1.0E-3,
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-delg0*1.0E-3, delh0*1.0E-6, vol);
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}
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printf("\n\nTable of increasing Enthalpy at 1 atm\n\n");
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double dens;
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printf(" Enthalpy, Temperature, x_Vapor, Density, Entropy_mass, Gibbs_mass\n");
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w->setState_TP(298., OneAtm);
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double Hset = w->enthalpy_mass();
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double vapFrac = w->vaporFraction();
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double Tcalc = w->temperature();
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double Scalc = w->entropy_mass();
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double Gcalc = w->gibbs_mass();
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dens = w->density();
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printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
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w->setState_HP(Hset, OneAtm);
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vapFrac = w->vaporFraction();
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Tcalc = w->temperature();
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dens = w->density();
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Scalc = w->entropy_mass();
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Gcalc = w->gibbs_mass();
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printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
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double deltaH = 100000.;
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for (int i = 0; i < 40; i++) {
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Hset += deltaH;
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try {
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w->setState_HP(Hset, OneAtm);
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} catch (CanteraError&) {
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printf(" %10g, -> Failed to converge, beyond the spinodal probably \n\n", Hset);
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break;
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}
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vapFrac = w->vaporFraction();
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Tcalc = w->temperature();
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dens = w->density();
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Scalc = w->entropy_mass();
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Gcalc = w->gibbs_mass();
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printf(" %10g, %10g, %10g, %11.5g, %11.5g, %11.5g\n", Hset , Tcalc, vapFrac, dens, Scalc, Gcalc);
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}
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printf("Critical Temp = %10.3g K\n", w->critTemperature());
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printf("Critical Pressure = %10.3g atm\n", w->critPressure()/OneAtm);
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printf("Critical Dens = %10.3g kg/m3\n", w->critDensity());
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delete w;
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} catch (CanteraError& err) {
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std::cout << err.what() << std::endl;
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Cantera::appdelete();
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return -1;
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}
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return 0;
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}
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