int main(int argc, char **argv)
{
#ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
int retn = 0;
try {
HMWSoln *HMW = new HMWSoln(1);
#ifdef DEBUG_MODE
CHECK_DEBUG_MODE = 1;
#endif
if (CHECK_DEBUG_MODE == 1) {
HMW->m_debugCalc = 1;
if (HMW->debugPrinting()) {
FILE *ff = fopen("CheckDebug.txt", "w");
fprintf(ff,"%1d\n", 1);
fclose(ff);
}
HMW->m_debugCalc = 0;
}
int nsp = HMW->nSpecies();
double a1 = HMW->AionicRadius(1);
printf("a1 = %g\n", a1);
double a2 = HMW->AionicRadius(2);
printf("a2 = %g\n", a2);
double mu0[100];
double moll[100];
string sName;
HMW->getMolalities(moll);
moll[1] = 6.0997;
moll[2] = 2.1628E-9;
moll[3] = 6.0997;
moll[4] =1.3977E-6;
/*
* Equalize charge balance and dump into Cl-
*/
double sum = -moll[1] + moll[2] + moll[3] - moll[4];
moll[1] += sum;
HMW->setMolalities(moll);
HMW->setState_TP(298.15, 1.01325E5);
pAtable(HMW);
HMW->setState_TP(298.15, 1.01325E5);
HMW->getStandardChemPotentials(mu0);
// translate from J/kmol to kJ/gmol
int k;
for (k = 0; k < nsp; k++) {
mu0[k] *= 1.0E-6;
}
printf(" Species Standard chemical potentials (kJ/gmol) \n");
printf("------------------------------------------------------------\n");
for (k = 0; k < nsp; k++) {
sName = HMW->speciesName(k);
printf("%16s %16.9g\n", sName.c_str(), mu0[k]);
}
printf("------------------------------------------------------------\n");
printf(" Some DeltaSS values: Delta(mu_0)\n");
double deltaG;
int i1, i2, j1;
double RT = 8.314472E-3 * 298.15;
i1 = HMW->speciesIndex("Na+");
i2 = HMW->speciesIndex("Cl-");
deltaG = -432.6304 - mu0[i1] - mu0[i2];
printf(" NaCl(S): Na+ + Cl- -> NaCl(S): %14.7g kJ/gmol \n",
deltaG);
printf(" : %14.7g (dimensionless) \n",
deltaG/RT);
printf(" : %14.7g (dimensionless/ln10) \n",
deltaG/(RT * log(10.0)));
printf(" G0(NaCl(S)) = %14.7g (fixed)\n", -432.6304);
printf(" G0(Na+) = %14.7g\n", mu0[i1]);
printf(" G0(Cl-) = %14.7g\n", mu0[i2]);
i1 = HMW->speciesIndex("H+");
i2 = HMW->speciesIndex("H2O(L)");
j1 = HMW->speciesIndex("OH-");
if (i1 < 0 || i2 < 0 || j1 < 0) {
printf("problems\n");
exit(-1);
}
deltaG = mu0[j1] + mu0[i1] - mu0[i2];
printf(" OH-: H2O(L) - H+ -> OH-: %14.7g kJ/gmol \n",
deltaG);
printf(" : %14.7g (dimensionless) \n",
deltaG/RT);
printf(" : %14.7g (dimensionless/ln10) \n",
deltaG/(RT * log(10.0)));
printf(" G0(OH-) = %14.7g\n", mu0[j1]);
printf(" G0(H+) = %14.7g\n", mu0[i1]);
printf(" G0(H2O(L)) = %14.7g\n", mu0[i2]);
printf("------------------------------------------------------------\n");
delete HMW;
HMW = 0;
Cantera::appdelete();
return retn;
} catch (CanteraError) {
showErrors();
return -1;
}
}
int main(int argc, char** argv)
{
#if defined(_MSC_VER) && _MSC_VER < 1900
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
int retn = 0;
try {
HMWSoln* HMW = new HMWSoln("HMW_NaCl.xml");
HMW->printCoeffs();
size_t nsp = HMW->nSpecies();
double a1 = HMW->AionicRadius(1);
printf("a1 = %g\n", a1);
double a2 = HMW->AionicRadius(2);
printf("a2 = %g\n", a2);
double mu0[100];
double moll[100];
string sName;
HMW->getMolalities(moll);
moll[1] = 6.0997;
moll[2] = 2.1628E-9;
moll[3] = 6.0997;
moll[4] =1.3977E-6;
/*
* Equalize charge balance and dump into Cl-
*/
double sum = -moll[1] + moll[2] + moll[3] - moll[4];
moll[1] += sum;
HMW->setMolalities(moll);
HMW->setState_TP(298.15, 1.01325E5);
pAtable(HMW);
HMW->setState_TP(298.15, 1.01325E5);
HMW->getStandardChemPotentials(mu0);
// translate from J/kmol to kJ/gmol
for (size_t k = 0; k < nsp; k++) {
mu0[k] *= 1.0E-6;
}
printf(" Species Standard chemical potentials (kJ/gmol) \n");
printf("------------------------------------------------------------\n");
for (size_t k = 0; k < nsp; k++) {
sName = HMW->speciesName(k);
printf("%16s %16.9g\n", sName.c_str(), mu0[k]);
}
printf("------------------------------------------------------------\n");
printf(" Some DeltaSS values: Delta(mu_0)\n");
double deltaG;
size_t i1, i2, j1;
double RT = 8.314472E-3 * 298.15;
i1 = HMW->speciesIndex("Na+");
i2 = HMW->speciesIndex("Cl-");
deltaG = -432.6304 - mu0[i1] - mu0[i2];
printf(" NaCl(S): Na+ + Cl- -> NaCl(S): %14.7g kJ/gmol \n",
deltaG);
printf(" : %14.7g (dimensionless) \n",
deltaG/RT);
printf(" : %14.7g (dimensionless/ln10) \n",
deltaG/(RT * log(10.0)));
printf(" G0(NaCl(S)) = %14.7g (fixed)\n", -432.6304);
printf(" G0(Na+) = %14.7g\n", mu0[i1]);
printf(" G0(Cl-) = %14.7g\n", mu0[i2]);
i1 = HMW->speciesIndex("H+");
i2 = HMW->speciesIndex("H2O(L)");
j1 = HMW->speciesIndex("OH-");
if (i1 == npos || i2 == npos || j1 == npos) {
printf("problems\n");
exit(-1);
}
deltaG = mu0[j1] + mu0[i1] - mu0[i2];
printf(" OH-: H2O(L) - H+ -> OH-: %14.7g kJ/gmol \n",
deltaG);
printf(" : %14.7g (dimensionless) \n",
deltaG/RT);
printf(" : %14.7g (dimensionless/ln10) \n",
deltaG/(RT * log(10.0)));
printf(" G0(OH-) = %14.7g\n", mu0[j1]);
printf(" G0(H+) = %14.7g\n", mu0[i1]);
printf(" G0(H2O(L)) = %14.7g\n", mu0[i2]);
printf("------------------------------------------------------------\n");
delete HMW;
HMW = 0;
Cantera::appdelete();
return retn;
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
return -1;
}
}