185 lines
4 KiB
C++
185 lines
4 KiB
C++
/**
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*
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* @file HMW_graph_1.cpp
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*/
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/*
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* $Author$
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* $Date$
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* $Revision$
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*/
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#include <stdio.h>
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#ifdef SRCDIRTREE
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#include "ct_defs.h"
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#include "logger.h"
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#include "HMWSoln.h"
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#else
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#include "cantera/Cantera.h"
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#include "cantera/kernel/logger.h"
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#include "HMWSoln.h"
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#endif
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using namespace Cantera;
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class fileLog: public Logger {
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public:
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fileLog(string fName) {
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m_fName = fName;
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m_fs.open(fName.c_str());
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}
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virtual void write(const string& msg) {
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m_fs << msg;
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}
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virtual ~fileLog() {
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m_fs.close();
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}
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string m_fName;
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fstream m_fs;
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};
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void printUsage() {
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cout << "usage: HMW_test " << endl;
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cout <<" -> Everything is hardwired" << endl;
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}
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void pAtable(HMWSoln *HMW) {
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int 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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for (int i = 0; i < 100; i++) {
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acMol[i] = 1.0;
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mf[i] = 0.0;
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activities[i] = 1.0;
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moll[i] = 0.0;
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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->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 (int k = 0; k < nsp; k++) {
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sName = HMW->speciesName(k);
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printf("%16s %13g %13g %13g %13g\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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int retn = 0;
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int i;
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string commandFile;
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try {
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char iFile[80];
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strcpy(iFile, "HMW_NaCl.xml");
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if (argc > 1) {
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strcpy(iFile, argv[1]);
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}
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double Temp = 273.15 + 275.;
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double aTemp[7];
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aTemp[0] = 298.15;
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aTemp[1] = 273.15 + 100.;
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aTemp[2] = 273.15 + 150.;
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aTemp[3] = 273.15 + 200.;
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aTemp[4] = 273.15 + 250.;
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aTemp[5] = 273.15 + 275.;
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aTemp[6] = 273.15 + 300.;
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//fileLog *fl = new fileLog("HMW_graph_1.log");
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//setLogger(fl);
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HMWSoln *HMW = new HMWSoln(iFile, "NaCl_electrolyte");
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int nsp = HMW->nSpecies();
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double acMol[100];
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double act[100];
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double mf[100];
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double moll[100];
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for (i = 0; i < 100; i++) {
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acMol[i] = 1.0;
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act[i] = 1.0;
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mf[i] = 0.0;
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moll[i] = 0.0;
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}
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HMW->getMoleFractions(mf);
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string sName;
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FILE *ff;
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char fname[64];
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for (int jTemp = 0; jTemp < 7; jTemp++) {
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Temp = aTemp[jTemp];
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sprintf(fname, "T%3.0f.csv", Temp);
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ff = fopen(fname, "w");
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HMW->setState_TP(Temp, 1.01325E5);
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printf(" Temperature = %g K\n", Temp);
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int i1 = HMW->speciesIndex("Na+");
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int i2 = HMW->speciesIndex("Cl-");
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int i3 = HMW->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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HMW->setState_TPM(Temp, OneAtm, 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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int its = 100;
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bool doneSp = false;
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fprintf(ff," Is, sqrtIs, meanAc,"
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" log10(meanAC), acMol_Na+,"
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" acMol_Cl-, ac_Water, act_Water, OsmoticCoeff\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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if (!doneSp) {
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if (Is > 6.146) {
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Is = 6.146;
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doneSp = true;
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i = i - 1;
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}
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}
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moll[i1] = Is;
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moll[i2] = Is;
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HMW->setMolalities(moll);
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HMW->getMolalityActivityCoefficients(acMol);
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HMW->getActivities(act);
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double oc = HMW->osmoticCoefficient();
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double meanAC = sqrt(acMol[i1] * acMol[i2]);
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fprintf(ff,"%15g, %15g, %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], act[i3], oc);
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}
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fclose(ff);
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}
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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) {
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showErrors();
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return -1;
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}
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}
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