166 lines
4 KiB
C++
166 lines
4 KiB
C++
/**
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*
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* @file HMW_graph_1.cpp
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*/
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#include "cantera/thermo.h"
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#include "cantera/thermo/StoichSubstanceSSTP.h"
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#include "TemperatureTable.h"
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#include <cstdio>
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using namespace std;
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using namespace Cantera;
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void printUsage()
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{
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cout << "usage: stoichSubSSTP " << endl;
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cout <<" -> Everything is hardwired" << endl;
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}
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int main(int argc, char** argv)
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{
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int retn = 0;
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int i;
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try {
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//Cantera::ThermoPhase *tp = 0;
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char iFile[80], file_ID[80];
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strcpy(iFile, "NaCl_Solid.xml");
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if (argc > 1) {
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strcpy(iFile, argv[1]);
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}
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sprintf(file_ID,"%s#NaCl(S)", iFile);
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XML_Node* xm = get_XML_NameID("phase", file_ID, 0);
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StoichSubstanceSSTP* solid = new StoichSubstanceSSTP(*xm);
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/*
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* Load in and initialize the
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*/
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//string nacl_s = "NaCl_Solid.xml";
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//string id = "NaCl(S)";
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//Cantera::ThermoPhase *solid = Cantera::newPhase(nacl_s, id);
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int nsp = solid->nSpecies();
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if (nsp != 1) {
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throw CanteraError("","Should just be one species");
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}
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double acMol[100];
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double act[100];
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double mf[100];
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double moll[100];
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for (i = 0; i < 100; i++) {
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acMol[i] = 1.0;
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act[i] = 1.0;
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mf[i] = 0.0;
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moll[i] = 0.0;
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}
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string sName;
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TemperatureTable TTable(8, true, 300, 100., 0, 0);
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/*
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* Set the Pressure
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*/
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double pres = OneAtm;
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double T = 298.15;
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solid->setState_TP(T, pres);
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/*
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* ThermoUnknowns
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*/
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double mu0_RT[20], mu[20], cp_r[20];
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double enth_RT[20];
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double entrop_RT[20], intE_RT[20];
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double mu_NaCl, enth_NaCl, entrop_NaCl;
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double mu0_NaCl, molarGibbs, intE_NaCl, cp_NaCl;
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/*
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* Create a Table of NaCl Properties as a Function
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* of the Temperature
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*/
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double RT = GasConstant * T;
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solid->getEnthalpy_RT(enth_RT);
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double enth_NaCl_298 = enth_RT[0] * RT * 1.0E-6;
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printf(" Data from http://webbook.nist.gov\n");
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printf("\n");
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printf(" T, Pres, molarGibbs0, Enthalpy, Entropy, Cp ,"
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" -(G-H298)/T, H-H298 ");
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printf("\n");
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printf(" Kelvin, bars, kJ/gmol, kJ/gmol, J/gmolK, J/gmolK ,"
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" J/gmolK, J/gmol");
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printf("\n");
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for (i = 0; i < TTable.NPoints; i++) {
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T = TTable.T[i];
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// GasConstant is in J/kmol
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RT = GasConstant * T;
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pres = OneAtm;
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solid->setState_TP(T, pres);
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/*
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* Get the Standard State DeltaH
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*/
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solid->getGibbs_RT(mu0_RT);
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mu0_NaCl = mu0_RT[0] * RT * 1.0E-6;
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solid->getEnthalpy_RT(enth_RT);
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enth_NaCl = enth_RT[0] * RT * 1.0E-6;
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solid->getChemPotentials(mu);
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mu_NaCl = mu[0] * 1.0E-6;
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solid->getEntropy_R(entrop_RT);
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entrop_NaCl = entrop_RT[0] * GasConstant * 1.0E-3;
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molarGibbs = solid->gibbs_mole() * 1.0E-6;
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solid->getIntEnergy_RT(intE_RT);
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intE_NaCl = intE_RT[0] * RT * 1.0E-6;
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solid->getCp_R(cp_r);
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cp_NaCl = cp_r[0] * GasConstant * 1.0E-3;
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/*
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* Need the gas constant in kJ/gmolK
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*/
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// double rgas = 8.314472 * 1.0E-3;
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double pbar = pres * 1.0E-5;
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printf("%10g, %10g, %12g, %12g, %12g, %12g, %12g, %12g",
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T, pbar, mu_NaCl, enth_NaCl, entrop_NaCl, cp_NaCl, -1.0E3*(mu_NaCl-enth_NaCl_298)/T, enth_NaCl-enth_NaCl_298);
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printf("\n");
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}
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delete solid;
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solid = 0;
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Cantera::appdelete();
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return retn;
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} catch (CanteraError) {
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showErrors();
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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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