104 lines
3.1 KiB
C++
104 lines
3.1 KiB
C++
/////////////////////////////////////////////////////////////
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//
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// chemical equilibrium
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//
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/////////////////////////////////////////////////////////////
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// This file is part of Cantera. See License.txt in the top-level directory or
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// at https://cantera.org/license.txt for license and copyright information.
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#include "example_utils.h"
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#include "cantera/base/Solution.h"
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#include "cantera/thermo/IdealGasPhase.h"
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#include <iostream>
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using namespace Cantera;
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//-------------------------------------------------------------------
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// utility functions for plotting
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template<class G, class V>
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void makeEquilDataLabels(const G& gas, V& names)
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{
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size_t nsp = gas->nSpecies();
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names.resize(nsp + 2);
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names[0] = "Temperature (K)";
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names[1] = "Pressure (Pa)";
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for (size_t k = 0; k < nsp; k++) {
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names[2+k] = gas->speciesName(k);
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}
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}
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template<class G, class A>
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void plotEquilSoln(const std::string& fname, const std::string& fmt,
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const std::string& title, const G& gas, const A& soln)
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{
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std::vector<std::string> names;
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makeEquilDataLabels(gas, names);
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writePlotFile(fname, fmt, title, names, soln);
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}
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//-----------------------------------------------------------------
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// Equilibrium example. This is written as a function so that one
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// driver program can run multiple examples.
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// The action taken depends on input parameter job:
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// job = 0: print a one-line description of the example.
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// job = 1: print a longer description
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// job = 2: print description, then run the example.
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int equil_example1(int job)
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{
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std::cout << "Chemical equilibrium." << std::endl;
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if (job > 0) {
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std::cout << "Equilibrium composition and pressure for a "
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<< "range of temperatures at constant density." << std::endl;
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}
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if (job <= 1) {
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return 0;
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}
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// create a gas mixture, and set its state
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auto sol = newSolution("silane.xml", "silane");
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auto gas = getIdealGasPhasePtr(sol);
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size_t nsp = gas->nSpecies();
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int ntemps = 50; // number of temperatures
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Array2D output(nsp+2, ntemps);
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// main loop
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doublereal temp;
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doublereal thigh = gas->maxTemp();
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doublereal tlow = 500.0;
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doublereal dt = (thigh - tlow)/(ntemps);
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doublereal pres = 0.01*OneAtm;
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for (int i = 0; i < ntemps; i++) {
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temp = tlow + dt*i;
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if (temp > gas->maxTemp()) {
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break;
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}
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gas->setState_TPX(temp, pres, "SIH4:0.01, H2:0.99");
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gas->equilibrate("TP");
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output(0,i) = temp;
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output(1,i) = gas->pressure();
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gas->getMoleFractions(&output(2,i));
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}
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// make a Tecplot data file and an Excel spreadsheet
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std::string plotTitle = "equilibrium example 1: "
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"chemical equilibrium";
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plotEquilSoln("eq1.dat", "TEC", plotTitle, gas, output);
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plotEquilSoln("eq1.csv", "XL", plotTitle, gas, output);
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std::cout << "Output files:" << std::endl
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<< " eq1.csv (Excel CSV file)" << std::endl
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<< " eq1.dat (Tecplot data file)" << std::endl;
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return 0;
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}
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