83 lines
2.1 KiB
C++
83 lines
2.1 KiB
C++
/**
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* @file DH_graph_1
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*/
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#include "fileLog.h"
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#include "cantera/thermo/DebyeHuckel.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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string fName = "DH_graph_1.log";
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fileLog* fl = new fileLog(fName);
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try {
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std::string iFile = (argc > 1) ? argv[1] : "DH_NaCl.xml";
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setLogger(fl);
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DebyeHuckel* DH = new DebyeHuckel(iFile, "NaCl_electrolyte");
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size_t nsp = DH->nSpecies();
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double acMol[100];
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double mf[100];
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double moll[100];
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DH->getMoleFractions(mf);
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string sName;
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DH->setState_TP(298.15, 1.01325E5);
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size_t i1 = DH->speciesIndex("Na+");
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size_t i2 = DH->speciesIndex("Cl-");
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size_t i3 = DH->speciesIndex("H2O(L)");
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for (i = 1; i < nsp; i++) {
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moll[i] = 0.0;
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}
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DH->setMolalities(moll);
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double Itop = 10.;
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double Ibot = 0.0;
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double ISQRTtop = sqrt(Itop);
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double ISQRTbot = sqrt(Ibot);
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double ISQRT;
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double Is = 0.0;
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size_t its = 100;
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printf(" Is, sqrtIs, meanAc,"
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" log10(meanAC), acMol_Na+,"
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", acMol_Cl-, ac_Water\n");
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for (i = 0; i < its; i++) {
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ISQRT = ISQRTtop*((double)i)/(its - 1.0)
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+ ISQRTbot*(1.0 - (double)i/(its - 1.0));
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Is = ISQRT * ISQRT;
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moll[i1] = Is;
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moll[i2] = Is;
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DH->setMolalities(moll);
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DH->getMolalityActivityCoefficients(acMol);
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double meanAC = sqrt(acMol[i1] * acMol[i2]);
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printf("%15g, %15g, %15g, %15g, %15g, %15g, %15g\n",
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Is, ISQRT, meanAC, log10(meanAC),
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acMol[i1], acMol[i2], acMol[i3]);
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}
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delete DH;
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DH = 0;
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/*
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* This delete the file logger amongst other things.
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*/
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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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if (fl) {
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delete fl;
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}
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return -1;
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}
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}
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