basic_chemical_system/main.cpp

Basic chemical system definition and equilibrium solver usage example.

#include "chemmisol.h"
 
using namespace chemmisol;
 
int main(int, char *[])
{
    ChemicalSystem chemical_system;
    chemical_system.addReaction("OH-", -13.997, {
            {"OH-", -1},
            {"H+", -1},
            {"H2O", 1}
            });
    chemical_system.addReaction("NaCl", -0.3, {
            {"NaCl", -1},
            {"Na+", AQUEOUS, 1}, // AQUEOUS specified here only for
                                 // demonstration purpose, since it should be
                                 // the default phase
            {"Cl-", AQUEOUS, 1}
            });
    chemical_system.addReaction("NaOH", -13.897, {
            {"NaOH", -1},
            {"H+", -1},
            {"Na+", 1},
            {"H2O", 1}
            });
 
    chemical_system.addComponent("Na+", 0.1*mol/l);
    chemical_system.addComponent("Cl-", 0.1*mol/l);
    chemical_system.addSolvent("H2O");
 
    // Automatically adds the H+ component
    chemical_system.fixPH(7);
 
    chemical_system.solveEquilibrium();
}