cantera/test_problems/cathermo/testWaterTP/testWaterSSTP.cpp

#include "Cantera.h"
#include "thermo.h"
#include "kernel/WaterSSTP.h"

#include <cstdio>
#include <cmath>

#include <new>
using namespace std;
using namespace Cantera;

double tvalue(double val, double atol = 1.0E-9) {
  double rval = val;
  if (fabs(val) < atol) {
    rval = 0.0;
  }
  return rval;
}

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) {
	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) {

    showErrors();
    Cantera::appdelete();
    return -1;
  }


  return 0;
}