149 lines
4.4 KiB
C++
149 lines
4.4 KiB
C++
#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 CHECK_DEBUG_MODE = 0;
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void pAtable(HMWSoln* HMW)
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{
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size_t nsp = HMW->nSpecies();
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double acMol[100];
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double mf[100];
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double activities[100];
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double moll[100];
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if (CHECK_DEBUG_MODE == 1) {
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HMW->m_debugCalc = 1;
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}
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HMW->getMolalityActivityCoefficients(acMol);
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HMW->getMoleFractions(mf);
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HMW->getActivities(activities);
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HMW->m_debugCalc = 0;
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HMW->getMolalities(moll);
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string sName;
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printf(" Name Activity ActCoeffMolal "
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" MoleFract Molality\n");
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for (size_t k = 0; k < nsp; k++) {
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sName = HMW->speciesName(k);
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printf("%16s %13.4f %13.4f %13.4f %13.4f\n",
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sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
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}
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}
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int main(int argc, char** argv)
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{
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#ifdef _MSC_VER
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_set_output_format(_TWO_DIGIT_EXPONENT);
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#endif
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int retn = 0;
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try {
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HMWSoln* HMW = new HMWSoln(1);
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#ifdef DEBUG_MODE
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CHECK_DEBUG_MODE = 1;
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#endif
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if (CHECK_DEBUG_MODE == 1) {
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HMW->m_debugCalc = 1;
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if (HMW->debugPrinting()) {
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FILE* ff = fopen("CheckDebug.txt", "w");
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fprintf(ff,"%1d\n", 1);
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fclose(ff);
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}
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HMW->m_debugCalc = 0;
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}
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size_t nsp = HMW->nSpecies();
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double a1 = HMW->AionicRadius(1);
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printf("a1 = %g\n", a1);
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double a2 = HMW->AionicRadius(2);
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printf("a2 = %g\n", a2);
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double mu0[100];
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double moll[100];
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string sName;
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HMW->getMolalities(moll);
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moll[1] = 6.0997;
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moll[2] = 2.1628E-9;
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moll[3] = 6.0997;
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moll[4] =1.3977E-6;
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/*
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* Equalize charge balance and dump into Cl-
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*/
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double sum = -moll[1] + moll[2] + moll[3] - moll[4];
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moll[1] += sum;
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HMW->setMolalities(moll);
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HMW->setState_TP(298.15, 1.01325E5);
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pAtable(HMW);
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HMW->setState_TP(298.15, 1.01325E5);
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HMW->getStandardChemPotentials(mu0);
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// translate from J/kmol to kJ/gmol
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for (size_t k = 0; k < nsp; k++) {
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mu0[k] *= 1.0E-6;
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}
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printf(" Species Standard chemical potentials (kJ/gmol) \n");
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printf("------------------------------------------------------------\n");
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for (size_t k = 0; k < nsp; k++) {
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sName = HMW->speciesName(k);
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printf("%16s %16.9g\n", sName.c_str(), mu0[k]);
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}
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printf("------------------------------------------------------------\n");
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printf(" Some DeltaSS values: Delta(mu_0)\n");
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double deltaG;
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size_t i1, i2, j1;
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double RT = 8.314472E-3 * 298.15;
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i1 = HMW->speciesIndex("Na+");
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i2 = HMW->speciesIndex("Cl-");
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deltaG = -432.6304 - mu0[i1] - mu0[i2];
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printf(" NaCl(S): Na+ + Cl- -> NaCl(S): %14.7g kJ/gmol \n",
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deltaG);
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printf(" : %14.7g (dimensionless) \n",
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deltaG/RT);
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printf(" : %14.7g (dimensionless/ln10) \n",
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deltaG/(RT * log(10.0)));
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printf(" G0(NaCl(S)) = %14.7g (fixed)\n", -432.6304);
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printf(" G0(Na+) = %14.7g\n", mu0[i1]);
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printf(" G0(Cl-) = %14.7g\n", mu0[i2]);
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i1 = HMW->speciesIndex("H+");
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i2 = HMW->speciesIndex("H2O(L)");
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j1 = HMW->speciesIndex("OH-");
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if (i1 == npos || i2 == npos || j1 == npos) {
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printf("problems\n");
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exit(-1);
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}
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deltaG = mu0[j1] + mu0[i1] - mu0[i2];
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printf(" OH-: H2O(L) - H+ -> OH-: %14.7g kJ/gmol \n",
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deltaG);
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printf(" : %14.7g (dimensionless) \n",
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deltaG/RT);
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printf(" : %14.7g (dimensionless/ln10) \n",
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deltaG/(RT * log(10.0)));
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printf(" G0(OH-) = %14.7g\n", mu0[j1]);
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printf(" G0(H+) = %14.7g\n", mu0[i1]);
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printf(" G0(H2O(L)) = %14.7g\n", mu0[i2]);
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printf("------------------------------------------------------------\n");
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delete HMW;
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HMW = 0;
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Cantera::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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return -1;
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}
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}
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