Classes
class	AdsorptionReaction

class	Density100MPa

class	DensityConst

class	DensityCook

class	DensityDubinin

class	DensityHauer

class	DensityLegacy

class	DensityMette

class	DensityNunez

class	Reaction

class	ReactionCaOH2

class	ReactionInert

class	ReactionSinusoidal

Functions
double	curvePolyfrac (const double *coeffs, const double x)

double	dCurvePolyfrac (const double *coeffs, const double x)

double	rhoWaterDean (const double T_Ads)

double	alphaTWaterDean (const double T_Ads)

double	rhoWaterHauer (const double T_Ads)

Variables
constexpr double	reaction_enthalpy = -1.12e+05
	reaction enthalpy in J/mol; negative for exothermic composition reaction

constexpr double	reaction_entropy = -143.5
	reaction entropy in J/mol/K

constexpr double	M_carrier = MaterialLib::PhysicalConstant::MolarMass::N2
	inert component molar mass

constexpr double	M_react = MaterialLib::PhysicalConstant::MolarMass::Water
	reactive component molar mass

constexpr double	tol_l = 1e-4

constexpr double	tol_u = 1.0 - 1e-4

constexpr double	tol_rho = 0.1

Function Documentation

◆ alphaTWaterDean()

double Adsorption::alphaTWaterDean ( const double T_Ads )

inline

Definition at line 41 of file DensityCook.h.

{
    const double Tcel = T_Ads - 273.15;
    const double b[] = { 999.9,2.03E-02,-6.16E-03,2.26E-05,-4.68E-08 };
    if (Tcel <= 100.) {
        const double r = b[0] + Tcel * (b[1] + Tcel * (b[2] + Tcel * (b[3] + Tcel * b[4]) ) );
        return -1.0/r * ( b[1] + Tcel * (2.0*b[2] + Tcel * (3.0*b[3] + Tcel * 4.0*b[4]) ) );
    }
 
    const double rho_100 =
        b[0] + b[1] * 1.e2 + b[2] * 1.e4 + b[3] * 1.e6 + b[4] * 1.e8;
    const double aT_100 = -1. / rho_100 * (b[1] + 2. * b[2] * 1.e2 +
                                           3. * b[3] * 1.e4 + 4. * b[4] * 1.e6);
    return aT_100 / (1. - aT_100 * (Tcel - 100.));
}

Referenced by Adsorption::DensityMette::getAdsorbateDensity(), Adsorption::DensityCook::getAlphaT(), Adsorption::DensityDubinin::getAlphaT(), and Adsorption::DensityMette::getAlphaT().

◆ curvePolyfrac()

double Adsorption::curvePolyfrac	(	const double *	coeffs,
		const double	x )

inline

Definition at line 52 of file Adsorption.h.

{
    // 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));
}

Referenced by Adsorption::Density100MPa::characteristicCurve(), Adsorption::DensityConst::characteristicCurve(), Adsorption::DensityCook::characteristicCurve(), Adsorption::DensityDubinin::characteristicCurve(), Adsorption::DensityHauer::characteristicCurve(), Adsorption::DensityLegacy::characteristicCurve(), Adsorption::DensityMette::characteristicCurve(), and Adsorption::DensityNunez::characteristicCurve().

◆ dCurvePolyfrac()

double Adsorption::dCurvePolyfrac	(	const double *	coeffs,
		const double	x )

inline

Definition at line 61 of file Adsorption.h.

{
    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;
}

Referenced by Adsorption::Density100MPa::dCharacteristicCurve(), Adsorption::DensityConst::dCharacteristicCurve(), Adsorption::DensityCook::dCharacteristicCurve(), Adsorption::DensityDubinin::dCharacteristicCurve(), Adsorption::DensityHauer::dCharacteristicCurve(), Adsorption::DensityLegacy::dCharacteristicCurve(), Adsorption::DensityMette::dCharacteristicCurve(), and Adsorption::DensityNunez::dCharacteristicCurve().

◆ rhoWaterDean()

double Adsorption::rhoWaterDean ( const double T_Ads )

inline

Definition at line 26 of file DensityCook.h.

{
    const double Tcel = T_Ads - 273.15;
    const double b[] = { 999.9,2.03E-02,-6.16E-03,2.26E-05,-4.68E-08 };
    if (Tcel <= 100.) {
        return b[0] + Tcel * (b[1] + Tcel * (b[2] + Tcel * (b[3] + Tcel * b[4]) ) );
    }
 
    const double rho_100 =
        b[0] + b[1] * 1.e2 + b[2] * 1.e4 + b[3] * 1.e6 + b[4] * 1.e8;
    const double aT_100 = -1. / rho_100 * (b[1] + 2. * b[2] * 1.e2 +
                                           3. * b[3] * 1.e4 + 4. * b[4] * 1.e6);
    return rho_100 * (1. - aT_100 * (Tcel - 100.));
}

Referenced by Adsorption::DensityCook::getAdsorbateDensity(), Adsorption::DensityDubinin::getAdsorbateDensity(), Adsorption::DensityMette::getAdsorbateDensity(), Adsorption::DensityDubinin::getAlphaT(), and rhoWaterHauer().

◆ rhoWaterHauer()

double Adsorption::rhoWaterHauer ( const double T_Ads )

inline

Definition at line 27 of file DensityHauer.h.

{
    // data like in python script
    const double T0 = 283.15, rho0 = rhoWaterDean(T0), alpha0 = 3.781e-4; // K; kg/m^3; 1/K
 
    return rho0 * (1. - alpha0 * (T_Ads-T0)); // in kg/m^3
}