Detailed Description

Definition at line 20 of file Adsorption.h.

#include <Adsorption.h>

Inheritance diagram for Adsorption::AdsorptionReaction:

Collaboration diagram for Adsorption::AdsorptionReaction:

Public Member Functions
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

Public Member Functions inherited from Adsorption::Reaction
virtual	~Reaction ()=default

Static Public Member Functions
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)

Static Public Member Functions inherited from Adsorption::Reaction
static std::unique_ptr< Reaction >	newInstance (BaseLib::ConfigTree const &conf)

Protected Member Functions
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 Member Functions
double	getEntropy (const double T_Ads, const double A) const

Member Function Documentation

◆ characteristicCurve()

virtual double Adsorption::AdsorptionReaction::characteristicCurve ( const double A ) const

protectedpure virtual

Implemented in Adsorption::DensityNunez, Adsorption::DensityMette, Adsorption::DensityLegacy, Adsorption::DensityHauer, Adsorption::DensityDubinin, Adsorption::DensityCook, Adsorption::DensityConst, and Adsorption::Density100MPa.

Referenced by getEntropy(), getEquilibriumLoading(), and getReactionRate().

◆ dCharacteristicCurve()

virtual double Adsorption::AdsorptionReaction::dCharacteristicCurve ( const double A ) const

protectedpure virtual

Implemented in Adsorption::DensityNunez, Adsorption::DensityMette, Adsorption::DensityLegacy, Adsorption::DensityHauer, Adsorption::DensityDubinin, Adsorption::DensityCook, Adsorption::DensityConst, and Adsorption::Density100MPa.

◆ dMolarFraction()

double Adsorption::AdsorptionReaction::dMolarFraction	(	double	xm,
		double	M_this,
		double	M_other
	)

static

Definition at line 102 of file Adsorption.cpp.

 {
     return M_other * M_this / square(M_other * xm + M_this * (1.0 - xm));
 }

References anonymous_namespace{Adsorption.cpp}::square().

Referenced by ProcessLib::TES::TESLocalAssemblerInner< Traits >::getMassCoeffMatrix().

◆ getAdsorbateDensity()

virtual double Adsorption::AdsorptionReaction::getAdsorbateDensity ( const double T_Ads ) const

protectedpure virtual

Implemented in Adsorption::DensityNunez, Adsorption::DensityMette, Adsorption::DensityLegacy, Adsorption::DensityHauer, Adsorption::DensityDubinin, Adsorption::DensityCook, Adsorption::DensityConst, and Adsorption::Density100MPa.

Referenced by getEquilibriumLoading(), and getReactionRate().

◆ getAlphaT()

virtual double Adsorption::AdsorptionReaction::getAlphaT ( const double T_Ads ) const

protectedpure virtual

Implemented in Adsorption::DensityNunez, Adsorption::DensityMette, Adsorption::DensityLegacy, Adsorption::DensityHauer, Adsorption::DensityDubinin, Adsorption::DensityCook, Adsorption::DensityConst, and Adsorption::Density100MPa.

Referenced by getEntropy().

◆ getEnthalpy()

double Adsorption::AdsorptionReaction::getEnthalpy	(	const double	p_Ads,
		const double	T_Ads,
		const double	M_Ads
	)		const

overridevirtual

Implements Adsorption::Reaction.

Definition at line 149 of file Adsorption.cpp.

 {
     // TODO [CL] consider using A as obtained from current loading (needs
     // inverse CC A(W)) instead of p_Vapour, T_Vapour
     const double A = getPotential(p_Ads, T_Ads, M_Ads);
  
     return (getEvaporationEnthalpy(T_Ads) + A - T_Ads * getEntropy(T_Ads, A)) *
            1000.0;  // in J/kg
 }

References getEntropy(), getEvaporationEnthalpy(), and anonymous_namespace{Adsorption.cpp}::getPotential().

◆ getEntropy()

double Adsorption::AdsorptionReaction::getEntropy	(	const double	T_Ads,
		const double	A
	)		const

private

Definition at line 128 of file Adsorption.cpp.

 {
     const double epsilon = 1.0e-8;
  
     //* // This change will also change simulation results.
     const double W_p = characteristicCurve(A + epsilon);
     const double W_m = characteristicCurve(A - epsilon);
     const double dAdlnW = 2.0 * epsilon / (std::log(W_p / W_m));
     // */
  
     if (W_p <= 0.0 || W_m <= 0.0)
     {
         ERR("characteristic curve in negative region (W-, W+): {:g}, {:g}", W_m,
             W_p);
         return 0.0;
     }
  
     return dAdlnW * getAlphaT(T_Ads);
 }

References characteristicCurve(), ERR(), and getAlphaT().

Referenced by getEnthalpy().

◆ getEquilibriumLoading()

double Adsorption::AdsorptionReaction::getEquilibriumLoading	(	const double	p_Ads,
		const double	T_Ads,
		const double	M_Ads
	)		const

overridevirtual

Reimplemented from Adsorption::Reaction.

Definition at line 160 of file Adsorption.cpp.

 {
     const double A = getPotential(p_Ads, T_Ads, M_Ads);
     return getAdsorbateDensity(T_Ads) * characteristicCurve(A);
 }

References characteristicCurve(), getAdsorbateDensity(), and anonymous_namespace{Adsorption.cpp}::getPotential().

◆ getEquilibriumVapourPressure()

double Adsorption::AdsorptionReaction::getEquilibriumVapourPressure ( const double T_Ads )

static

Definition at line 40 of file Adsorption.cpp.

 {
     // critical T and p
     const double Tc = 647.3;    // K
     const double pc = 221.2e5;  // Pa
     // dimensionless T
     const double Tr = T_Ads / Tc;
     const double theta = 1. - Tr;
     // empirical constants
     const double c[] = {-7.69123, -26.08023, -168.17065, 64.23285, -118.96462,
                         4.16717,  20.97506,  1.0e9,      6.0};
     const double K[] = {
         c[0] * theta + c[1] * std::pow(theta, 2) + c[2] * std::pow(theta, 3) +
             c[3] * std::pow(theta, 4) + c[4] * std::pow(theta, 5),
         1. + c[5] * theta + c[6] * std::pow(theta, 2)};
  
     const double exponent =
         K[0] / (K[1] * Tr) - theta / (c[7] * std::pow(theta, 2) + c[8]);
     return pc * std::exp(exponent);  // in Pa
 }

References MaterialPropertyLib::c.

Referenced by ProcessLib::TES::TESProcess::computeRelativeHumidity(), ProcessLib::TES::TESFEMReactionAdaptorAdsorption::estimateAdsorptionEquilibrium(), anonymous_namespace{Adsorption.cpp}::getPotential(), and ProcessLib::TES::TESFEMReactionAdaptorAdsorption::initReaction_slowDownUndershootStrategy().

◆ getEvaporationEnthalpy()

double Adsorption::AdsorptionReaction::getEvaporationEnthalpy ( const double T_Ads )

static

Definition at line 62 of file Adsorption.cpp.

 {
     T_Ads -= 273.15;
     if (T_Ads <= 10.)
     {
         const double c[] = {2.50052e3,   -2.1068,     -3.57500e-1,
                             1.905843e-1, -5.11041e-2, 7.52511e-3,
                             -6.14313e-4, 2.59674e-5,  -4.421e-7};
         double hv = 0.;
         for (size_t i = 0; i < sizeof(c) / sizeof(c[0]); i++)
         {
             hv += c[i] * std::pow(T_Ads, i);
         }
         return hv;
     }
     if (T_Ads <= 300.)
     {
         const double c[] = {2.50043e3,  -2.35209,    1.91685e-4,  -1.94824e-5,
                             2.89539e-7, -3.51199e-9, 2.06926e-11, -6.4067e-14,
                             8.518e-17,  1.558e-20,   -1.122e-22};
         double hv = 0.;
         for (size_t i = 0; i < sizeof(c) / sizeof(c[0]); i++)
         {
             hv += c[i] * std::pow(T_Ads, i);
         }
         return hv;
     }
     const double c[] = {2.99866e3, -3.1837e-3,  -1.566964e1,
                         -2.514e-6, 2.045933e-2, 1.0389e-8};
     return ((c[0] + c[2] * T_Ads + c[4] * std::pow(T_Ads, 2)) /
             (1. + c[1] * T_Ads + c[3] * std::pow(T_Ads, 2) +
              c[5] * std::pow(T_Ads, 3)));
 }

References MaterialPropertyLib::c.

Referenced by getEnthalpy().

◆ getLoading()

double Adsorption::AdsorptionReaction::getLoading	(	const double	rho_curr,
		const double	rho_dry
	)

static

Definition at line 121 of file Adsorption.cpp.

 {
     return rho_curr / rho_dry - 1.0;
 }

Referenced by ProcessLib::TES::TESFEMReactionAdaptorAdsorption::initReaction_slowDownUndershootStrategy().

◆ getMolarFraction()

double Adsorption::AdsorptionReaction::getMolarFraction	(	double	xm,
		double	M_this,
		double	M_other
	)

static

Definition at line 96 of file Adsorption.cpp.

 {
     return M_other * xm / (M_other * xm + M_this * (1.0 - xm));
 }

Referenced by Adsorption::ReactionCaOH2::calculateQR(), ProcessLib::TES::TESProcess::computeEquilibriumLoading(), ProcessLib::TES::TESProcess::computeRelativeHumidity(), ProcessLib::TES::TESProcess::computeVapourPartialPressure(), and ProcessLib::TES::TESLocalAssemblerInner< Traits >::preEachAssembleIntegrationPoint().

◆ getReactionRate()

double Adsorption::AdsorptionReaction::getReactionRate	(	const double	p_Ads,
		const double	T_Ads,
		const double	M_Ads,
		const double	loading
	)		const

overridevirtual

Implements Adsorption::Reaction.

Definition at line 108 of file Adsorption.cpp.

 {
     const double A = getPotential(p_Ads, T_Ads, M_Ads);
     const double C_eq =
         std::max(0., getAdsorbateDensity(T_Ads) * characteristicCurve(A));
  
     return k_rate * (C_eq - loading);  // scaled with mass fraction
                                        // this the rate in terms of loading!
 }

References characteristicCurve(), getAdsorbateDensity(), anonymous_namespace{Adsorption.cpp}::getPotential(), and anonymous_namespace{Adsorption.cpp}::k_rate.

The documentation for this class was generated from the following files:

MaterialLib/Adsorption/Adsorption.h
MaterialLib/Adsorption/Adsorption.cpp

Detailed Description

Public Member Functions

Static Public Member Functions

Protected Member Functions

Private Member Functions

Member Function Documentation

◆ characteristicCurve()

◆ dCharacteristicCurve()

◆ dMolarFraction()

◆ getAdsorbateDensity()

◆ getAlphaT()

◆ getEnthalpy()

◆ getEntropy()

◆ getEquilibriumLoading()

◆ getEquilibriumVapourPressure()

◆ getEvaporationEnthalpy()

◆ getLoading()

◆ getMolarFraction()

◆ getReactionRate()