TEST(HMWSoln, fromScratch)
{
// Regression test based on HMW_test_3
HMWSoln p;
auto sH2O = make_species("H2O(l)", "H:2, O:1", h2oliq_nasa_coeffs);
auto sCl = make_species("Cl-", "Cl:1, E:1", 0.0,
298.15, -52.8716, 333.15, -52.8716, 1e5);
sCl->charge = -1;
auto sH = make_species("H+", "H:1, E:-1", 0.0, 298.15, 0.0, 333.15, 0.0, 1e5);
sH->charge = 1;
auto sNa = make_species("Na+", "Na:1, E:-1", 0.0,
298.15, -125.5213, 333.15, -125.5213, 1e5);
sNa->charge = 1;
auto sOH = make_species("OH-", "O:1, H:1, E:1", 0.0,
298.15, -91.523, 333.15, -91.523, 1e5);
sOH->charge = -1;
for (auto& s : {sH2O, sCl, sH, sNa, sOH}) {
p.addSpecies(s);
}
std::unique_ptr<PDSS_Water> ss(new PDSS_Water());
p.installPDSS(0, std::move(ss));
size_t k = 1;
for (double v : {1.3, 1.3, 1.3, 1.3}) {
std::unique_ptr<PDSS_ConstVol> ss(new PDSS_ConstVol());
ss->setMolarVolume(v);
p.installPDSS(k++, std::move(ss));
}
p.setPitzerTempModel("complex");
p.setA_Debye(1.175930);
p.initThermo();
set_hmw_interactions(p);
p.setMolalitiesByName("Na+:6.0997 Cl-:6.0996986044628 H+:2.1628E-9 OH-:1.3977E-6");
p.setState_TP(150 + 273.15, 101325);
size_t N = p.nSpecies();
vector_fp acMol(N), mf(N), activities(N), moll(N), mu0(N);
p.getMolalityActivityCoefficients(acMol.data());
p.getMoleFractions(mf.data());
p.getActivities(activities.data());
p.getMolalities(moll.data());
p.getStandardChemPotentials(mu0.data());
double acMolRef[] = {0.9341, 1.0191, 3.9637, 1.0191, 0.4660};
double mfRef[] = {0.8198, 0.0901, 0.0000, 0.0901, 0.0000};
double activitiesRef[] = {0.7658, 6.2164, 0.0000, 6.2164, 0.0000};
double mollRef[] = {55.5084, 6.0997, 0.0000, 6.0997, 0.0000};
double mu0Ref[] = {-317.175788, -186.014558, 0.0017225, -441.615429, -322.000412}; // kJ/gmol
for (size_t k = 0 ; k < N; k++) {
EXPECT_NEAR(acMol[k], acMolRef[k], 2e-4);
EXPECT_NEAR(mf[k], mfRef[k], 2e-4);
EXPECT_NEAR(activities[k], activitiesRef[k], 2e-4);
EXPECT_NEAR(moll[k], mollRef[k], 2e-4);
EXPECT_NEAR(mu0[k]/1e6, mu0Ref[k], 2e-6);
}
}
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;
}
}