#include<stdio.h>
#include<math.h>
#include<stdlib.h>
// maximale konzentration PO4 bis zur Ausfällung mit molarer äquivalenter Menge an Fe(iii)
#define PO4_max 11.48e-12
#define pH_stepsize 100
// Gleichgewichtskonstanten aus dem Massenwirkungsgesetzt
#define KA3 2.14e-13 // pKs=12,67
#define KA2 6.2e-8 // pKs=7,2
#define KA1 7.5e-3 // pKs=2,12
#define c_mass_PO4 94.966
#define c_mass_HPO4 95.974
#define c_mass_H2PO4 96.982
#define c_mass_H3PO4 97.99
double pH_maker(double Konzentration){
return -log10(Konzentration);
}
double pH_remaker(double pH){
return pow(10, -pH);
}
int main(void){
double HPO4=0.0, H2PO4=0.0, H3PO4=0.0, H3O=0.0;
double PO4_ges=0.0;
double m_HPO4=0.0, m_H2PO4=0.0, m_H3PO4=0.0;
double m_PO4ges=0.0;
double pH=0.0;
FILE *fp = fopen("PO4_pH.csv","w");
FILE *fp_tot = fopen("PO4_ges_abs.csv","w");
// print the header
// pH , PO4_ges, HPO4, H2PO4, H3PO4, mass_PO4_ges, mass_HPO4, mass_H2PO4, mass_H3PO4
fprintf(fp, "pH , PO4_ges, HPO4, H2PO4, H3PO4, mass_PO4_ges, mass_HPO4, mass_H2PO4, mass_H3PO4\n");
fprintf(fp_tot, "pH, PO4_ges, mPO4_ges\n");
// i represents the steps in pH. Stepsize pH/100
for(int i=0*pH_stepsize ; i<=15*pH_stepsize; i++){
// calculate all values
pH = (double)i/pH_stepsize;
H3O = pH_remaker(pH);
HPO4 = PO4_max * H3O / KA3;
H2PO4 = HPO4 * H3O / KA2;
H3PO4 = H2PO4 * H3O / KA1;
PO4_ges = HPO4 + H2PO4 + H3PO4+PO4_max;
m_HPO4 = c_mass_HPO4 * HPO4;
m_H2PO4 = c_mass_H2PO4 * H2PO4;
m_H3PO4 = c_mass_H3PO4 * H3PO4;
m_PO4ges = c_mass_PO4 * PO4_ges*1000; // in milligramm, already!
// fprintf(fp,"%.2f, %.3e, %.3e, %.3e, %.3e, %.3e, %.3e, %.3e, %.3e\n", pH , PO4_ges, HPO4, H2PO4, H3PO4, m_PO4ges, m_HPO4, m_H2PO4, m_H3PO4 );
// here we have normalized to the maximum amount of PO4
fprintf(fp,"%.2f, %.3e, %.3e, %.3e, %.3e, %.3e, %.3e, %.3e, %.3e\n", pH , PO4_ges/PO4_ges, HPO4/PO4_ges, H2PO4/PO4_ges, H3PO4/PO4_ges, m_PO4ges/PO4_ges, m_HPO4/PO4_ges, m_H2PO4/PO4_ges, m_H3PO4/PO4_ges );
fprintf(fp_tot,"%.2f, %.3e, %.3e\n",pH,PO4_ges, m_PO4ges);
}
fclose(fp);
fclose(fp_tot);
return 0;
}
