287 lines
9.1 KiB
C++
287 lines
9.1 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 "TemperatureTable.h"
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#include "cantera/thermo/HMWSoln.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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int main(int argc, char** argv)
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{
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int retn = 0;
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size_t i;
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try {
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std::string iFile = (argc > 1) ? argv[1] : "HMW_NaCl.xml";
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double Cp0_R[20], pmCp[20];
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HMWSoln* HMW = new HMWSoln(iFile, "NaCl_electrolyte");
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/*
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* Load in and initialize the
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*/
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ThermoPhase* solid = newPhase("NaCl_Solid.xml","NaCl(S)");
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size_t nsp = HMW->nSpecies();
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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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mf[i] = 0.0;
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}
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HMW->getMoleFractions(mf);
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string sName;
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TemperatureTable TTable(15, false, 273.15, 25., 0, 0);
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HMW->setState_TP(298.15, 1.01325E5);
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size_t i1 = HMW->speciesIndex("Na+");
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size_t i2 = HMW->speciesIndex("Cl-");
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//int i3 = HMW->speciesIndex("H2O(L)");
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for (i = 0; i < nsp; i++) {
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moll[i] = 0.0;
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}
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HMW->setMolalities(moll);
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double Is = 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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/*
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* Fix the molality
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*/
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Is = 6.146;
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moll[i1] = Is;
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moll[i2] = Is;
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HMW->setState_TPM(298.15, pres, moll);
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double Xmol[30];
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HMW->getMoleFractions(Xmol);
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ThermoPhase* hmwtb = (ThermoPhase*)HMW;
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ThermoPhase* hmwtbDupl = hmwtb->duplMyselfAsThermoPhase();
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//ThermoPhase *hmwtbDupl = 0;
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HMWSoln* HMW1 = HMW;
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HMWSoln* HMW2 = dynamic_cast<HMWSoln*>(hmwtbDupl);
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for (int itherms = 0; itherms < 2; itherms++) {
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if (itherms ==0) {
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HMW = HMW1;
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} else {
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HMW = HMW2;
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}
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/*
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* ThermoUnknowns
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*/
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double T;
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double Cp0_NaCl = 0.0, Cp0_Naplus = 0.0, Cp0_Clminus = 0.0, Delta_Cp0s = 0.0, Cp0_H2O = 0.0;
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double Cp_NaCl = 0.0, Cp_Naplus = 0.0, Cp_Clminus = 0.0, Cp_H2O = 0.0;
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double molarCp0;
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#ifdef DEBUG_HKM
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FILE* ttt;
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if (itherms ==0) {
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ttt = fopen("table1.csv","w");
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} else {
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ttt = fopen("table2.csv","w");
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}
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#endif
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printf("A_J/R: Comparison to Pitzer's book, p. 99, can be made.\n");
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printf(" Agreement is within 12 pc \n");
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printf("\n");
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printf("Delta_Cp0: Heat Capacity of Solution per mole of salt (standard states)\n");
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printf(" rxn for the ss heat of soln: "
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"NaCl(s) -> Na+(aq) + Cl-(aq)\n");
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printf("\n");
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printf("Delta_Cps: Delta heat Capacity of Solution per mole of salt\n");
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printf(" rxn for heat of soln: "
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" n1 H2O(l,pure) + n2 NaCl(s) -> n2 MX(aq) + n1 H2O(l) \n");
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printf(" Delta_Hs = (n1 h_H2O_bar + n2 h_MX_bar "
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"- n1 h_H2O_0 - n2 h_MX_0)/n2\n");
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printf("\n");
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printf("phiJ: phiJ, calculated from the program, is checked\n");
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printf(" against analytical formula in J_standalone program.\n");
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printf(" (comparison against Eq. 12, Silvester and Pitzer)\n");
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/*
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* Create a Table of NaCl Enthalpy Properties as a Function
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* of the Temperature
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*/
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printf("\n\n");
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printf(" T, Pres, Aphi, A_J/R,"
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" Delta_Cp0,"
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" Delta_Cps, J, phiJ,"
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" MolarCp, MolarCp0\n");
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printf(" Kelvin, bar, sqrt(kg/gmol), sqrt(kg/gmol),"
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" kJ/gmolSalt,"
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" kJ/gmolSalt, kJ/gmolSoln, kJ/gmolSalt,"
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" kJ/gmol, kJ/gmol\n");
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#ifdef DEBUG_HKM
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fprintf(ttt,"T, Pres, A_J/R, Delta_Cp0, Delta_Cps, J, phiJ\n");
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fprintf(ttt,"Kelvin, bar, sqrt(kg/gmol), kJ/gmolSalt, kJ/gmolSalt, kJ/gmolSoln,"
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"kJ/gmolSalt\n");
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#endif
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for (i = 0; i < TTable.NPoints + 1; i++) {
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if (i == TTable.NPoints) {
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T = 323.15;
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} else {
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T = TTable.T[i];
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}
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/*
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* RT is in units of J/kmolK
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*/
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//double RT = GasConstant * T;
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/*
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* Make sure we are at the saturation pressure or above.
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*/
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pres = std::max(HMW->satPressure(T), OneAtm);
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HMW->setState_TPM(T, pres, moll);
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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->getCp_R(Cp0_R);
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Cp0_NaCl = Cp0_R[0] * GasConstant * 1.0E-6;
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HMW->getCp_R(Cp0_R);
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Cp0_H2O = Cp0_R[0] * GasConstant * 1.0E-6;
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Cp0_Naplus = Cp0_R[i1] * GasConstant * 1.0E-6;
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Cp0_Clminus = Cp0_R[i2] * GasConstant * 1.0E-6;
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/*
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* Calculate the standard state heat of solution
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* for NaCl(s) -> Na+ + Cl-
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* units: kJ/gmolSalt
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*/
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Delta_Cp0s = Cp0_Naplus + Cp0_Clminus - Cp0_NaCl;
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pmCp[0] = solid->cp_mole();
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Cp_NaCl = pmCp[0] * 1.0E-6;
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HMW->getPartialMolarCp(pmCp);
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Cp_H2O = pmCp[0] * 1.0E-6;
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Cp_Naplus = pmCp[i1] * 1.0E-6;
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Cp_Clminus = pmCp[i2] * 1.0E-6;
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//double Delta_Cp_Salt = Cp_NaCl - (Cp_Naplus + Cp_Clminus);
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double molarCp = HMW->cp_mole() * 1.0E-6;
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/*
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* Calculate the heat capacity of solution for the reaction
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* NaCl(s) -> Na+ + Cl-
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*/
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double Delta_Cps = (Xmol[0] * Cp_H2O +
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Xmol[i1] * Cp_Naplus +
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Xmol[i2] * Cp_Clminus
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- Xmol[0] * Cp0_H2O
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- Xmol[i1] * Cp_NaCl);
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Delta_Cps /= Xmol[i1];
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/*
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* Calculate the relative heat capacity, J, from the
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* partial molar quantities, units J/gmolSolutionK
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*/
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double J = (Xmol[0] * (Cp_H2O - Cp0_H2O) +
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Xmol[i1] * (Cp_Naplus - Cp0_Naplus) +
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Xmol[i2] * (Cp_Clminus - Cp0_Clminus));
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/*
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* Calculate the apparent relative molal heat capacity, phiJ,
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* units of J/gmolSaltAddedK
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*/
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double phiJ = J / Xmol[i1];
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double Aphi = HMW->A_Debye_TP(T, pres) / 3.0;
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//double AL = HMW->ADebye_L(T,pres);
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double AJ = HMW->ADebye_J(T, pres);
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for (size_t k = 0; k < nsp; k++) {
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Cp0_R[k] *= GasConstant * 1.0E-6;
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}
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molarCp0 = 0.0;
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for (size_t k = 0; k < nsp; k++) {
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molarCp0 += Xmol[k] * Cp0_R[k];
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}
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if (i != TTable.NPoints+1) {
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printf("%13.5f, %13.5f, %13.5f, %13.5f, %13.5f, %13.5f, "
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"%13.5f, %13.5f, %13.5f, %13.5f\n",
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T, pres*1.0E-5, Aphi, AJ/GasConstant, Delta_Cp0s, Delta_Cps,
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J, phiJ, molarCp , molarCp0);
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#ifdef DEBUG_HKM
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fprintf(ttt,"%g, %g, %g, %g, %g, %g, %g\n",
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T, pres*1.0E-5, AJ/GasConstant, Delta_Cp0s, Delta_Cps, J, phiJ);
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#endif
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}
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}
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printf("Breakdown of Heat Capacity Calculation at 323.15 K, 1atm:\n");
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printf(" Species MoleFrac Molal Cp0 "
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" partCp (partCp - Cp0)\n");
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printf(" H2O(L)");
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printf("%13.5f %13.5f %13.5f %13.5f %13.5f\n", Xmol[0], moll[0], Cp0_H2O , Cp_H2O, Cp_H2O-Cp0_H2O);
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printf(" Na+ ");
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printf("%13.5f %13.5f %13.5f %13.5f %13.5f\n", Xmol[i1], moll[i1],
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Cp0_Naplus , Cp_Naplus, Cp_Naplus -Cp0_Naplus);
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printf(" Cl- ");
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printf("%13.5f %13.5f %13.5f %13.5f %13.5f\n", Xmol[i2], moll[i2],
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Cp0_Clminus , Cp_Clminus, Cp_Clminus - Cp0_Clminus);
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printf(" NaCl(s)");
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printf("%13.5f %13.5f %13.5f %13.5f\n", 1.0,
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Cp0_NaCl , Cp_NaCl, Cp_NaCl - Cp0_NaCl);
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#ifdef DEBUG_HKM
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fclose(ttt);
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#endif
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}
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delete HMW1;
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HMW = 0;
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delete hmwtbDupl;
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hmwtbDupl = 0;
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delete solid;
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solid = 0;
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appdelete();
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return retn;
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} catch (CanteraError& err) {
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std::cout << err.what() << std::endl;
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appdelete();
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return -1;
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}
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}
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