cantera/ext/tpx/Oxygen.cpp

// Oxygen

#include "Oxygen.h"
#include <math.h>

namespace tpx {

static const double 
    M = 31.9994,
    Tmn = 54.34,
    Tmx = 2000.0,
    Tc = 154.581,
    Pc = 5.0429e6,
    Roc = 436.15,
    To = 54.34,
    R = 2.59820853437877e2,
    Gamma = 5.46895508389297e-6,
    alpha = 1.91576,
    beta = 2239.18105,
    u0 = 198884.2435,
    s0 = 668.542976;

static const double Aoxy[] =
	{  -4.26396872798684e-1, 3.48334938784107e1, -5.77516910418738e2,
	2.40961751553325e4, -1.23332307855543e6, 3.73585286319658e-4,
	-1.70178244046465e-1 ,-3.33226903068473e-4, 8.61334799901291e3,
	-6.80394661057309e-7, 7.09583347162704e-4, -5.73905688255053e-2,
	-1.92123080811409e-7, 3.11764722329504e-8, -8.09463854745591e-6,
	-2.22562296356501e-11, 9.18401045361994e-15, 5.75758417511114e-12,
	-2.10752269644774e-15, 3.62884761272184e3, -1.23317754317110e6,
	-5.03800414800672e-2, 3.30686173177055e2, -5.26259633964252e-8 ,
	5.53075442383100e-6, -2.71042853363688e-13, -1.65732450675251e-9 ,
	-5.82711196409204e-20, 4.42953322148281e-17 ,-2.95529679136244e-25,
	-1.92361786708846e-23, 9.43758410350413e-23   };

static const double Foxy[] =
	{  -5.581932039e2, -1.0966262185e2, -8.3456211630e-2,
	2.6603644330e-3, 1.6875023830e-5, -2.1262477120e-7,
	9.5741096780e-10, -1.6617640450e-12, 2.7545605710e1  };

static const double Doxy[] =
	{  4.3615175e2, 7.5897189e2, -4.2576866e2, 2.3487106e3, -3.0474660e3, 1.4850169e3  };

static const double Goxy[] =
	{  -1.29442711174062e6, 5.98231747005341e4, -8.97850772730944e2,
	6.55236176900400e2, -1.13131252131570e-2,
	3.4981070244228e-6, 4.21065222886885e-9, 2.67997030050139e2  };

//equation P4

 double oxygen::C(int i, double rt, double rt2) {
   switch(i) {
   case 0 : 
      return Aoxy[0] * T + Aoxy[1] * sqrt(T) + Aoxy[2] + (Aoxy[3] + Aoxy[4] * rt) * rt;
   case 1 : 
      return Aoxy[5] * T + Aoxy[6] + rt * (Aoxy[7] + Aoxy[8] * rt);
   case 2 :
      return Aoxy[9] * T + Aoxy[10] + Aoxy[11] * rt; 
   case 3 :
      return Aoxy[12];
   case 4 :
      return rt*(Aoxy[13] + Aoxy[14]*rt);
   case 5 :
      return Aoxy[15]*rt;
   case 6 : 
      return rt*(Aoxy[16] + Aoxy[17]*rt);
   case 7 : 
      return Aoxy[18]*rt2;
   case 8 : 
      return rt2*(Aoxy[19] + Aoxy[20]*rt);
   case 9 : 
      return rt2*(Aoxy[21] + Aoxy[22]*rt2);
   case 10 : 
      return rt2*(Aoxy[23] + Aoxy[24]*rt);
   case 11 : 
      return rt2*(Aoxy[25] + Aoxy[26]*rt2);
   case 12 : 
      return rt2*(Aoxy[27] + Aoxy[28]*rt);
   case 13 : 
      return rt2*(Aoxy[29] + Aoxy[30]*rt + Aoxy[31]*rt2);
   default :
	  return 0.0;
      }
   }

 double oxygen::Cprime(int i, double rt, double rt2, double rt3) {
   switch(i) {
   case 0 : 
      return Aoxy[0] + 0.5*Aoxy[1]/sqrt(T) - (Aoxy[3] + 2.0*Aoxy[4]*rt)*rt2; 
   case 1 : 
      return Aoxy[5] - rt2*(Aoxy[7] + 2.0*Aoxy[8]*rt); 
   case 2 :
      return Aoxy[9] - Aoxy[11]*rt2; 
   case 3 :
      return 0.0;
   case 4 :
      return -rt2*(Aoxy[13] + 2.0*Aoxy[14]*rt);
   case 5 :
      return -Aoxy[15]*rt2;
   case 6 : 
      return -rt2*(Aoxy[16] + 2.0*Aoxy[17]*rt);
   case 7 : 
      return -2.0*Aoxy[18]*rt3; 
   case 8 : 
      return -rt3*(2.0*Aoxy[19] + 3.0*Aoxy[20]*rt);
   case 9 : 
      return -rt3*(2.0*Aoxy[21] + 4.0*Aoxy[22]*rt2);
   case 10 : 
      return -rt3*(2.0*Aoxy[23] + 3.0*Aoxy[24]*rt);
   case 11 : 
      return -rt3*(2.0*Aoxy[25] + 4.0*Aoxy[26]*rt2);
   case 12 : 
      return -rt3*(2.0*Aoxy[27] + 3.0*Aoxy[28]*rt);
   case 13 : 
      return -rt3*(2.0*Aoxy[29] + 3.0*Aoxy[30]*rt + 4.0*Aoxy[31]*rt2);
   default :
	  return 0.0;
      }
   } 

double oxygen::W(int n, double egrho) {
   return (n == 0 ? (1.0 - egrho)/(2.0*Gamma) : 
	   (n*W(n-1, egrho) - 0.5*pow(Rho,2*n)*egrho)/Gamma);
   }

double oxygen::H(int i, double egrho) {
   return (i < 8 ? pow(Rho,i+2) : pow(Rho,2*i-13)*egrho); 
   }

double oxygen::I(int i, double egrho) {
   return (i < 8 ? pow(Rho,i+1)/double(i+1) : W(i-8, egrho)); 
   }

double oxygen::up(){
   double rt = 1.0/T;
   double rt2 = rt*rt;
   double rt3 = rt*rt2;
   double egrho = exp(-Gamma*Rho*Rho);

   double sum = 0.0;
   for (int i=0; i<14; i++)
      sum += (C(i,rt,rt2) - T*Cprime(i,rt,rt2,rt3))*I(i,egrho);
   
   sum += (((0.25*Goxy[6]*T + Goxy[5]/3.0)*T + 0.5*Goxy[4])*T + Goxy[3])*T + Goxy[2]*log(T)
      - (Goxy[1] + 0.5*Goxy[0]*rt)*rt + Goxy[7]*beta/(exp(beta*rt) - 1.0) + u0;

   return sum + m_energy_offset;
   }

double oxygen::sp() {
   double rt = 1.0/T;
   double rt2 = rt*rt;
   double rt3 = rt*rt2;
   double egrho = exp(-Gamma*Rho*Rho);

   double sum = 0.0;
   sum = s0 - R*log(Rho);
   for (int i=0; i<14; i++)
      sum -= Cprime(i,rt,rt2,rt3)*I(i,egrho);

   sum += (((Goxy[6]/3.0)*T + 0.5*Goxy[5])*T + Goxy[4])*T + Goxy[3]*log(T)
          -((Goxy[0]*rt/3.0 + 0.5*Goxy[1])*rt + Goxy[2])*rt 
          + Goxy[7]*(beta*rt + beta*rt/(exp(beta*rt) - 1.0)
		  - log(exp(beta*rt) - 1.0));
   return sum + m_entropy_offset;
   }

double oxygen::Pp(){
   double rt = 1.0/T;
   double rt2 = rt*rt;
   //double rt3 = rt*rt2;
   double egrho = exp(-Gamma*Rho*Rho);

   double P = Rho*R*T;
   for(int i=0; i<14; i++)
      P += C(i,rt,rt2)*H(i,egrho);
   return P;
   }

//equation s4
double oxygen::Psat(){
   double lnp;
   int i;
   if ((T < Tmn) || (T > Tc)) set_Err(TempError);
   for (i=0, lnp=0; i<=7;i++){
      if (i==3) lnp+=Foxy[i]*pow(Tc-T, alpha);
      else lnp+=Foxy[i]*pow(T,i-1);
      }
   lnp+=Foxy[8]*log(T);
   return exp(lnp);
   }

//equation D2
double oxygen::ldens(){
   double xx=1-T/Tc, sum=0;
   if ((T < Tmn) || (T > Tc)) set_Err(TempError);
   for(int i=0;i<=5;i++)
      sum+=Doxy[i]*pow(xx,double(i)/3.0);
   return sum;
}

 double oxygen::Tcrit() {return Tc;}
 double oxygen::Pcrit() {return Pc;}
 double oxygen::Vcrit() {return 1.0/Roc;}
 double oxygen::Tmin() {return Tmn;}
 double oxygen::Tmax() {return Tmx;}
 char * oxygen::name() {return "oxygen";}
 char * oxygen::formula() {return "O2";}
 double oxygen::MolWt() {return M;}

}