int main(int argc, char **argv)
{
int retn = 0;
int i;
try {
char iFile[80];
strcpy(iFile, "HMW_NaCl.xml");
if (argc > 1) {
strcpy(iFile, argv[1]);
}
double Cp0_R[20], pmCp[20];
//fileLog *fl = new fileLog("HMW_graph_1.log");
//setLogger(fl);
HMWSoln *HMW = new HMWSoln(iFile, "NaCl_electrolyte");
/*
* Load in and initialize the
*/
Cantera::ThermoPhase *solid = newPhase("NaCl_Solid.xml","NaCl(S)");
int nsp = HMW->nSpecies();
double acMol[100];
double act[100];
double mf[100];
double moll[100];
for (i = 0; i < 100; i++) {
acMol[i] = 1.0;
act[i] = 1.0;
mf[i] = 0.0;
act[i] = 0.0;
}
HMW->getMoleFractions(mf);
string sName;
TemperatureTable TTable(15, false, 273.15, 25., 0, 0);
HMW->setState_TP(298.15, 1.01325E5);
int i1 = HMW->speciesIndex("Na+");
int i2 = HMW->speciesIndex("Cl-");
//int i3 = HMW->speciesIndex("H2O(L)");
for (i = 0; i < nsp; i++) {
moll[i] = 0.0;
}
HMW->setMolalities(moll);
double ISQRT;
double Is = 0.0;
/*
* Set the Pressure
*/
double pres = OneAtm;
/*
* Fix the molality
*/
Is = 6.146;
ISQRT = sqrt(Is);
moll[i1] = Is;
moll[i2] = Is;
HMW->setState_TPM(298.15, pres, moll);
double Xmol[30];
HMW->getMoleFractions(Xmol);
ThermoPhase *hmwtb = (ThermoPhase *)HMW;
ThermoPhase *hmwtbDupl = hmwtb->duplMyselfAsThermoPhase();
//ThermoPhase *hmwtbDupl = 0;
HMWSoln *HMW1 = HMW;
HMWSoln *HMW2 = dynamic_cast<HMWSoln *>(hmwtbDupl);
for (int itherms = 0; itherms < 2; itherms++) {
if (itherms ==0) {
HMW = HMW1;
} else {
HMW = HMW2;
}
/*
* ThermoUnknowns
*/
double T;
double Cp0_NaCl = 0.0, Cp0_Naplus = 0.0, Cp0_Clminus = 0.0, Delta_Cp0s = 0.0, Cp0_H2O = 0.0;
double Cp_NaCl = 0.0, Cp_Naplus = 0.0, Cp_Clminus = 0.0, Cp_H2O = 0.0;
double molarCp0;
#ifdef DEBUG_HKM
FILE *ttt;
if (itherms ==0) {
ttt = fopen("table1.csv","w");
} else {
ttt = fopen("table2.csv","w");
}
#endif
printf("A_J/R: Comparison to Pitzer's book, p. 99, can be made.\n");
printf(" Agreement is within 12 pc \n");
printf("\n");
printf("Delta_Cp0: Heat Capacity of Solution per mole of salt (standard states)\n");
printf(" rxn for the ss heat of soln: "
"NaCl(s) -> Na+(aq) + Cl-(aq)\n");
printf("\n");
printf("Delta_Cps: Delta heat Capacity of Solution per mole of salt\n");
printf(" rxn for heat of soln: "
" n1 H2O(l,pure) + n2 NaCl(s) -> n2 MX(aq) + n1 H2O(l) \n");
printf(" Delta_Hs = (n1 h_H2O_bar + n2 h_MX_bar "
"- n1 h_H2O_0 - n2 h_MX_0)/n2\n");
printf("\n");
printf("phiJ: phiJ, calculated from the program, is checked\n");
printf(" against analytical formula in J_standalone program.\n");
printf(" (comparison against Eq. 12, Silvester and Pitzer)\n");
/*
* Create a Table of NaCl Enthalpy Properties as a Function
* of the Temperature
*/
printf("\n\n");
printf(" T, Pres, Aphi, A_J/R,"
" Delta_Cp0,"
" Delta_Cps, J, phiJ,"
" MolarCp, MolarCp0\n");
printf(" Kelvin, bar, sqrt(kg/gmol), sqrt(kg/gmol),"
" kJ/gmolSalt,"
" kJ/gmolSalt, kJ/gmolSoln, kJ/gmolSalt,"
" kJ/gmol, kJ/gmol\n");
#ifdef DEBUG_HKM
fprintf(ttt,"T, Pres, A_J/R, Delta_Cp0, Delta_Cps, J, phiJ\n");
fprintf(ttt,"Kelvin, bar, sqrt(kg/gmol), kJ/gmolSalt, kJ/gmolSalt, kJ/gmolSoln,"
"kJ/gmolSalt\n");
#endif
for (i = 0; i < TTable.NPoints + 1; i++) {
if (i == TTable.NPoints) {
T = 323.15;
} else {
T = TTable.T[i];
}
/*
* RT is in units of J/kmolK
*/
//double RT = GasConstant * T;
/*
* Make sure we are at the saturation pressure or above.
*/
double psat = HMW->satPressure(T);
pres = OneAtm;
if (psat > pres) pres = psat;
HMW->setState_TPM(T, pres, moll);
solid->setState_TP(T, pres);
/*
* Get the Standard State DeltaH
*/
solid->getCp_R(Cp0_R);
Cp0_NaCl = Cp0_R[0] * GasConstant * 1.0E-6;
HMW->getCp_R(Cp0_R);
Cp0_H2O = Cp0_R[0] * GasConstant * 1.0E-6;
Cp0_Naplus = Cp0_R[i1] * GasConstant * 1.0E-6;
Cp0_Clminus = Cp0_R[i2] * GasConstant * 1.0E-6;
/*
* Calculate the standard state heat of solution
* for NaCl(s) -> Na+ + Cl-
* units: kJ/gmolSalt
*/
Delta_Cp0s = Cp0_Naplus + Cp0_Clminus - Cp0_NaCl;
pmCp[0] = solid->cp_mole();
Cp_NaCl = pmCp[0] * 1.0E-6;
HMW->getPartialMolarCp(pmCp);
Cp_H2O = pmCp[0] * 1.0E-6;
Cp_Naplus = pmCp[i1] * 1.0E-6;
Cp_Clminus = pmCp[i2] * 1.0E-6;
//double Delta_Cp_Salt = Cp_NaCl - (Cp_Naplus + Cp_Clminus);
double molarCp = HMW->cp_mole() * 1.0E-6;
/*
* Calculate the heat capacity of solution for the reaction
* NaCl(s) -> Na+ + Cl-
*/
double Delta_Cps = (Xmol[0] * Cp_H2O +
Xmol[i1] * Cp_Naplus +
Xmol[i2] * Cp_Clminus
- Xmol[0] * Cp0_H2O
- Xmol[i1] * Cp_NaCl);
Delta_Cps /= Xmol[i1];
/*
* Calculate the relative heat capacity, J, from the
* partial molar quantities, units J/gmolSolutionK
*/
double J = (Xmol[0] * (Cp_H2O - Cp0_H2O) +
Xmol[i1] * (Cp_Naplus - Cp0_Naplus) +
Xmol[i2] * (Cp_Clminus - Cp0_Clminus));
/*
* Calculate the apparent relative molal heat capacity, phiJ,
* units of J/gmolSaltAddedK
*/
double phiJ = J / Xmol[i1];
double Aphi = HMW->A_Debye_TP(T, pres) / 3.0;
//double AL = HMW->ADebye_L(T,pres);
double AJ = HMW->ADebye_J(T, pres);
for (int k = 0; k < nsp; k++) {
Cp0_R[k] *= GasConstant * 1.0E-6;
}
molarCp0 = 0.0;
for (int k = 0; k < nsp; k++) {
molarCp0 += Xmol[k] * Cp0_R[k];
}
if (i != TTable.NPoints+1) {
printf("%13g, %13g, %13g, %13g, %13g, %13g, "
"%13g, %13g, %13g, %13g\n",
T, pres*1.0E-5, Aphi, AJ/GasConstant, Delta_Cp0s, Delta_Cps,
J, phiJ, molarCp , molarCp0 );
#ifdef DEBUG_HKM
fprintf(ttt,"%g, %g, %g, %g, %g, %g, %g\n",
T, pres*1.0E-5, AJ/GasConstant, Delta_Cp0s, Delta_Cps, J, phiJ);
#endif
}
}
printf("Breakdown of Heat Capacity Calculation at 323.15 K, 1atm:\n");
printf(" Species MoleFrac Molal Cp0 "
" partCp (partCp - Cp0)\n");
printf(" H2O(L)");
printf("%13g %13g %13g %13g %13g\n", Xmol[0], moll[0], Cp0_H2O , Cp_H2O, Cp_H2O-Cp0_H2O);
printf(" Na+ ");
printf("%13g %13g %13g %13g %13g\n", Xmol[i1], moll[i1],
Cp0_Naplus , Cp_Naplus, Cp_Naplus -Cp0_Naplus);
printf(" Cl- ");
printf("%13g %13g %13g %13g %13g\n", Xmol[i2], moll[i2],
Cp0_Clminus , Cp_Clminus, Cp_Clminus - Cp0_Clminus);
printf(" NaCl(s)");
printf("%13g %13g %13g %13g\n", 1.0,
Cp0_NaCl , Cp_NaCl, Cp_NaCl - Cp0_NaCl);
#ifdef DEBUG_HKM
fclose(ttt);
#endif
}
delete HMW1;
HMW = 0;
delete hmwtbDupl;
hmwtbDupl = 0;
delete solid;
solid = 0;
Cantera::appdelete();
return retn;
} catch (CanteraError) {
printf("caught error\n");
showErrors();
Cantera::appdelete();
return -1;
}
}
int main(int argc, char** argv)
{
int i, k;
string infile = "diamond.xml";
try {
XML_Node* xc = get_XML_File(infile);
cout.precision(3);
XML_Node* const xg = xc->findNameID("phase", "gas");
ThermoPhase* gasTP = newPhase(*xg);
int nsp = gasTP->nSpecies();
cout << "Number of species = " << nsp << endl;
XML_Node* const xd = xc->findNameID("phase", "diamond");
ThermoPhase* diamondTP = newPhase(*xd);
int nsp_diamond = diamondTP->nSpecies();
cout << "Number of species in diamond = " << nsp_diamond << endl;
XML_Node* const xs = xc->findNameID("phase", "diamond_100");
ThermoPhase* diamond100TP = newPhase(*xs);
int nsp_d100 = diamond100TP->nSpecies();
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
vector<ThermoPhase*> phaseList { gasTP, diamondTP, diamond100TP };
InterfaceKinetics* iKin_ptr = new InterfaceKinetics();
importKinetics(*xs, phaseList, iKin_ptr);
int nr = iKin_ptr->nReactions();
cout << "Number of reactions = " << nr << endl;
double x[20];
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 0.0010;
x[1] = 0.9888;
x[2] = 0.0002;
x[3] = 0.0100;
double p = 20.0*OneAtm/760.0;
gasTP->setState_TPX(1200., p, x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
int i0 = diamond100TP->speciesIndex("c6H*");
x[i0] = 0.1;
int i1 = diamond100TP->speciesIndex("c6HH");
x[i1] = 0.9;
diamond100TP->setState_TX(1200., x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 1.0;
diamondTP->setState_TPX(1200., p, x);
iKin_ptr->advanceCoverages(100.);
// Throw some asserts in here to test that they compile
AssertTrace(p == p);
AssertThrow(p == p, "main");
AssertThrowMsg(i == 20, "main", "are you kidding");
double src[20];
for (i = 0; i < 20; i++) {
src[i] = 0.0;
}
iKin_ptr->getNetProductionRates(src);
double sum = 0.0;
double naH = 0.0;
for (k = 0; k < 13; k++) {
if (k < 4) {
naH = gasTP->nAtoms(k, 0);
} else if (k == 4) {
naH = 0;
} else if (k > 4) {
int itp = k - 5;
naH = diamond100TP->nAtoms(itp, 0);
}
cout << k << " " << naH << " " ;
printDbl(src[k]);
cout << endl;
sum += naH * src[k];
}
cout << "sum = ";
printDbl(sum);
cout << endl;
double mwd = diamondTP->molecularWeight(0);
double dens = diamondTP->density();
double gr = src[4] * mwd / dens;
gr *= 1.0E6 * 3600.;
cout << "growth rate = " << gr << " microns per hour" << endl;
diamond100TP->getMoleFractions(x);
cout << "Coverages:" << endl;
for (k = 0; k < 8; k++) {
cout << k << " " << diamond100TP->speciesName(k)
<< " "
<< x[k] << endl;
}
/*********************************************************************************/
/*
* OK NOW DUPLICATE EVERYTHING AND RECALCULATE
*/
ThermoPhase* gasTP_dupl = gasTP->duplMyselfAsThermoPhase();
ThermoPhase* diamondTP_dupl = diamondTP->duplMyselfAsThermoPhase();
ThermoPhase* diamond100TP_dupl = diamond100TP->duplMyselfAsThermoPhase();
vector<ThermoPhase*> phaseList_dupl { gasTP_dupl, diamondTP_dupl,
diamond100TP_dupl };
InterfaceKinetics* iKin_ptr_dupl = new InterfaceKinetics();
importKinetics(*xs, phaseList_dupl, iKin_ptr_dupl);
int nr_dupl = iKin_ptr_dupl->nReactions();
cout << "Number of reactions = " << nr_dupl << endl;
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 0.0010;
x[1] = 0.9888;
x[2] = 0.0002;
x[3] = 0.0100;
p = 20.0*OneAtm/760.0;
gasTP_dupl->setState_TPX(1200., p, x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
i0 = diamond100TP_dupl->speciesIndex("c6H*");
x[i0] = 0.1;
i1 = diamond100TP_dupl->speciesIndex("c6HH");
x[i1] = 0.9;
diamond100TP_dupl->setState_TX(1200., x);
for (i = 0; i < 20; i++) {
x[i] = 0.0;
}
x[0] = 1.0;
diamondTP_dupl->setState_TPX(1200., p, x);
iKin_ptr_dupl->advanceCoverages(100.);
// Throw some asserts in here to test that they compile
AssertTrace(p == p);
AssertThrow(p == p, "main");
AssertThrowMsg(i == 20, "main", "are you kidding");
for (i = 0; i < 20; i++) {
src[i] = 0.0;
}
iKin_ptr_dupl->getNetProductionRates(src);
sum = 0.0;
naH = 0.0;
for (k = 0; k < 13; k++) {
if (k < 4) {
naH = gasTP_dupl->nAtoms(k, 0);
} else if (k == 4) {
naH = 0;
} else if (k > 4) {
int itp = k - 5;
naH = diamond100TP_dupl->nAtoms(itp, 0);
}
cout << k << " " << naH << " " ;
printDbl(src[k]);
cout << endl;
sum += naH * src[k];
}
cout << "sum = ";
printDbl(sum);
cout << endl;
mwd = diamondTP_dupl->molecularWeight(0);
dens = diamondTP_dupl->density();
gr = src[4] * mwd / dens;
gr *= 1.0E6 * 3600.;
cout << "growth rate = " << gr << " microns per hour" << endl;
diamond100TP_dupl->getMoleFractions(x);
cout << "Coverages:" << endl;
for (k = 0; k < 8; k++) {
cout << k << " " << diamond100TP_dupl->speciesName(k)
<< " "
<< x[k] << endl;
}
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
return -1;
}
return 0;
}
