Adsorption.h

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#pragma once
 
#include <array>
#include <cmath>
 
#include "Reaction.h"
 
namespace Adsorption
{
 
class AdsorptionReaction : public Reaction
{
public:
    // TODO [CL] move those three methods to water properties class
    static double getEvaporationEnthalpy(const double T_Ads);
    static double getEquilibriumVapourPressure(const double T_Ads);
 
    static double getMolarFraction(double xm, double M_this, double M_other);
    static double dMolarFraction(double xm, double M_this, double M_other);
 
    static double getLoading(const double rho_curr, const double rho_dry);
 
    double getEquilibriumLoading(const double p_Ads, const double T_Ads, const double M_Ads)
    const override;
 
    double getEnthalpy(const double p_Ads, const double T_Ads,
                       const double M_Ads) const override;
    double getReactionRate(const double p_Ads, const double T_Ads,
                           const double M_Ads,
                           const double loading) const override;
 
protected:
    virtual double getAdsorbateDensity(const double T_Ads) const = 0;
    virtual double getAlphaT(const double T_Ads) const = 0;
    virtual double characteristicCurve(const double A) const = 0;
    virtual double dCharacteristicCurve(const double A) const = 0;
 
private:
    double getEntropy(const double T_Ads, const double A) const;
};
 
 
inline double curvePolyfrac(const double* coeffs, const double x)
{
    // TODO use Horner scheme
    return (coeffs[0] + coeffs[2] * x + coeffs[4] * std::pow(x, 2) +
            coeffs[6] * std::pow(x, 3)) /
           (1.0 + coeffs[1] * x + coeffs[3] * std::pow(x, 2) +
            coeffs[5] * std::pow(x, 3));
}
 
inline double dCurvePolyfrac(const double* coeffs, const double x)
{
    const double x2 = x*x;
    const double x3 = x2*x;
    const double u  = coeffs[0] + coeffs[2] * x +     coeffs[4] * x2 +     coeffs[6] * x3;
    const double du =             coeffs[2]     + 2.0*coeffs[4] * x  + 3.0*coeffs[6] * x2;
    const double v  = 1.0 + coeffs[1] * x +     coeffs[3] * x2 +     coeffs[5] * x3;
    const double dv =       coeffs[1]     + 2.0*coeffs[3] * x  + 3.0*coeffs[5] * x2;
 
    return (du*v - u*dv) / v / v;
}
 
}  // namespace Adsorption