Detailed Description

Definition at line 27 of file ReactionCaOH2.h.

#include <ReactionCaOH2.h>

Inheritance diagram for Adsorption::ReactionCaOH2:

Collaboration diagram for Adsorption::ReactionCaOH2:

Public Member Functions
	ReactionCaOH2 (BaseLib::ConfigTree const &conf)

double	getEnthalpy (const double, const double, const double) const override

double	getReactionRate (const double, const double, const double, const double) const override

const BaseLib::ConfigTree &	getOdeSolverConfig () const

double	getReactionRate (double const solid_density)

void	updateParam (double T_solid, double p_gas, double x_react, double rho_s_initial)

Public Member Functions inherited from Adsorption::Reaction
virtual double	getEquilibriumLoading (const double, const double, const double) const

virtual	~Reaction ()=default

Static Public Attributes
static MATERIALLIB_EXPORT constexpr double	rho_low
	lower density limit

static MATERIALLIB_EXPORT constexpr double	rho_up
	upper density limit

Private Member Functions
void	calculateQR ()

void	setChemicalEquilibrium ()

double	CaHydration ()

Private Attributes
double	_rho_s = nan
	solid phase density

double	_p_gas = nan
	gas phase pressure in unit bar

double	_p_r_g = nan
	pressure of H2O on gas phase

double	_p_eq = 1.0
	equilibrium pressure in bar

double	_T_eq = nan
	equilibrium temperature

double	_T_s = nan
	solid phase temperature

double	_qR = nan
	rate of solid density change

double	_x_react = nan
	mass fraction of water in gas phase

double	_X_D
	mass fraction of dehydration (CaO) in the solid phase

double	_X_H = nan
	mass fraction of hydration in the solid phase

const BaseLib::ConfigTree	_ode_solver_config

Static Private Attributes
static constexpr double	nan = std::numeric_limits<double>::quiet_NaN()

Friends
template<typename >
class	ProcessLib::TESFEMReactionAdaptorCaOH2

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

Constructor & Destructor Documentation

◆ ReactionCaOH2()

Adsorption::ReactionCaOH2::ReactionCaOH2 ( BaseLib::ConfigTree const & conf )

inlineexplicit

Definition at line 30 of file ReactionCaOH2.h.

                                                          :
        _ode_solver_config{conf.getConfigSubtree("ode_solver_config")}
    {}

Member Function Documentation

◆ CaHydration()

double Adsorption::ReactionCaOH2::CaHydration ( )

private

Definition at line 99 of file ReactionCaOH2.cpp.

{
    const double R = MaterialLib::PhysicalConstant::IdealGasConstant;
    double dXdt;
    // step 3, calculate dX/dt
#ifdef SIMPLE_KINETICS
    if (T_s < T_eq)  // hydration - simple model
#else
    if (_p_r_g > _p_eq)  // hydration - Schaube model
#endif
    {
        // X_H = max(tol_l,X_H); //lower tolerance to avoid oscillations at
        // onset of hydration reaction. Set here so that no residual reaction
        // rate occurs at end of hydration.
#ifdef SIMPLE_KINETICS  // this is from P. Schmidt
        dXdt = -1.0 * (1.0 - X_H) * (T_s - T_eq) / T_eq * 0.2 *
               conversion_rate::x_react;
#else  // this is from Schaube
        if (_X_H == tol_u || _rho_s == rho_up)
        {
            dXdt = 0.0;
        }
        else if ((_T_eq - _T_s) >= 50.0)
        {
            dXdt = 13945.0 * exp(-89486.0 / R / _T_s) *
                   std::pow(_p_r_g / _p_eq - 1.0, 0.83) * 3.0 *
                   (_X_D)*std::pow(-1.0 * log(_X_D), 0.666);
        }
        else
        {
            dXdt = 1.0004e-34 * exp(5.3332e4 / _T_s) * std::pow(_p_r_g, 6.0) *
                   (_X_D);
        }
#endif
    }
    else  // dehydration
    {
        // X_D = max(tol_l,X_D); //lower tolerance to avoid oscillations at
        // onset of dehydration reaction. Set here so that no residual reaction
        // rate occurs at end of dehydration.
#ifdef SIMPLE_KINETICS  // this is from P. Schmidt
        dXdt = -1.0 * (1.0 - X_D) * (T_s - T_eq) / T_eq * 0.05;
#else
        if (_X_D == tol_u || _rho_s == rho_low)
        {
            dXdt = 0.0;
        }
        else if (_X_D < 0.2)
        {
            dXdt = -1.9425e12 * exp(-1.8788e5 / R / _T_s) *
                   std::pow(1.0 - _p_r_g / _p_eq, 3.0) * (_X_H);
        }
        else
        {
            dXdt = -8.9588e9 * exp(-1.6262e5 / R / _T_s) *
                   std::pow(1.0 - _p_r_g / _p_eq, 3.0) * 2.0 *
                   std::pow(_X_H, 0.5);
        }
#endif
    }
    return dXdt;
}

References _p_eq, _p_r_g, _rho_s, _T_eq, _T_s, _X_D, _X_H, MaterialLib::PhysicalConstant::IdealGasConstant, rho_low, rho_up, and Adsorption::tol_u.

Referenced by calculateQR().

◆ calculateQR()

void Adsorption::ReactionCaOH2::calculateQR ( )

private

Definition at line 67 of file ReactionCaOH2.cpp.

{
    // Convert mass fraction into mole fraction
    const double mol_frac_react =
        AdsorptionReaction::getMolarFraction(_x_react, M_react, M_carrier);
 
    _p_r_g = std::max(mol_frac_react * _p_gas, 1.0e-3);  // avoid illdefined log
    setChemicalEquilibrium();
    const double dXdt = CaHydration();
    _qR = (rho_up - rho_low) * dXdt;
}

References _p_gas, _p_r_g, _qR, _x_react, CaHydration(), Adsorption::AdsorptionReaction::getMolarFraction(), Adsorption::M_carrier, Adsorption::M_react, rho_low, rho_up, and setChemicalEquilibrium().

Referenced by getReactionRate().

◆ getEnthalpy()

double Adsorption::ReactionCaOH2::getEnthalpy	(	const double	,
		const double	,
		const double	) const

overridevirtual

Implements Adsorption::Reaction.

Definition at line 34 of file ReactionCaOH2.cpp.

{
    return -reaction_enthalpy / M_react;
}

References Adsorption::M_react, and Adsorption::reaction_enthalpy.

◆ getOdeSolverConfig()

const BaseLib::ConfigTree & Adsorption::ReactionCaOH2::getOdeSolverConfig ( ) const

inline

Definition at line 41 of file ReactionCaOH2.h.

41{ return _ode_solver_config; }

References _ode_solver_config.

Referenced by ProcessLib::TES::TESFEMReactionAdaptorCaOH2::TESFEMReactionAdaptorCaOH2().

◆ getReactionRate() [1/2]

double Adsorption::ReactionCaOH2::getReactionRate	(	const double	,
		const double	,
		const double	,
		const double	) const

overridevirtual

Implements Adsorption::Reaction.

Definition at line 41 of file ReactionCaOH2.cpp.

{
    OGS_FATAL("get_reaction_rate do not call directly");
}

References OGS_FATAL.

Referenced by ProcessLib::TES::TESFEMReactionAdaptorCaOH2::TESFEMReactionAdaptorCaOH2().

◆ getReactionRate() [2/2]

double Adsorption::ReactionCaOH2::getReactionRate ( double const solid_density )

Definition at line 49 of file ReactionCaOH2.cpp.

{
    _rho_s = solid_density;
    calculateQR();
    return _qR;
}

References _qR, _rho_s, and calculateQR().

◆ setChemicalEquilibrium()

void Adsorption::ReactionCaOH2::setChemicalEquilibrium ( )

private

Definition at line 80 of file ReactionCaOH2.cpp.

{
    const double R = MaterialLib::PhysicalConstant::IdealGasConstant;
 
    _X_D = (_rho_s - rho_up - tol_rho) / (rho_low - rho_up - 2.0 * tol_rho);
    _X_D = (_X_D < 0.5)
               ? std::max(tol_l, _X_D)
               : std::min(_X_D, tol_u);  // constrain to interval [tol_l;tol_u]
 
    _X_H = 1.0 - _X_D;
 
    // calculate equilibrium
    // using the p_eq to calculate the T_eq - Clausius-Clapeyron
    _T_eq = (reaction_enthalpy / R) /
            ((reaction_entropy / R) + std::log(_p_r_g));  // unit of p in bar
    // Alternative: Use T_s as T_eq and calculate p_eq - for Schaube kinetics
    _p_eq = std::exp((reaction_enthalpy / R) / _T_s - (reaction_entropy / R));
}

References _p_eq, _p_r_g, _rho_s, _T_eq, _T_s, _X_D, _X_H, MaterialLib::PhysicalConstant::IdealGasConstant, Adsorption::reaction_enthalpy, Adsorption::reaction_entropy, rho_low, rho_up, Adsorption::tol_l, Adsorption::tol_rho, and Adsorption::tol_u.

Referenced by calculateQR().

◆ updateParam()

void Adsorption::ReactionCaOH2::updateParam	(	double	T_solid,
		double	p_gas,
		double	x_react,
		double	rho_s_initial )

Definition at line 56 of file ReactionCaOH2.cpp.

{
    _T_s = T_solid;
    _p_gas = p_gas / 1e5;  // convert Pa to bar
    _x_react = x_react;
    _rho_s = rho_s_initial;
}

References _p_gas, _rho_s, _T_s, and _x_react.

Referenced by ProcessLib::TES::TESFEMReactionAdaptorCaOH2::initReaction().

Friends And Related Symbol Documentation

◆ ProcessLib::TESFEMReactionAdaptorCaOH2

template<typename >

friend class ProcessLib::TESFEMReactionAdaptorCaOH2

friend

Definition at line 71 of file ReactionCaOH2.h.

Member Data Documentation

◆ _ode_solver_config

const BaseLib::ConfigTree Adsorption::ReactionCaOH2::_ode_solver_config

private

Definition at line 68 of file ReactionCaOH2.h.

Referenced by getOdeSolverConfig().

◆ _p_eq

double Adsorption::ReactionCaOH2::_p_eq = 1.0

private

equilibrium pressure in bar

Definition at line 59 of file ReactionCaOH2.h.

Referenced by CaHydration(), and setChemicalEquilibrium().

◆ _p_gas

double Adsorption::ReactionCaOH2::_p_gas = nan

private

gas phase pressure in unit bar

Definition at line 57 of file ReactionCaOH2.h.

Referenced by calculateQR(), and updateParam().

◆ _p_r_g

double Adsorption::ReactionCaOH2::_p_r_g = nan

private

pressure of H2O on gas phase

Definition at line 58 of file ReactionCaOH2.h.

Referenced by CaHydration(), calculateQR(), and setChemicalEquilibrium().

◆ _qR

double Adsorption::ReactionCaOH2::_qR = nan

private

rate of solid density change

Definition at line 62 of file ReactionCaOH2.h.

Referenced by calculateQR(), and getReactionRate().

◆ _rho_s

double Adsorption::ReactionCaOH2::_rho_s = nan

private

solid phase density

Definition at line 56 of file ReactionCaOH2.h.

Referenced by CaHydration(), getReactionRate(), setChemicalEquilibrium(), and updateParam().

◆ _T_eq

double Adsorption::ReactionCaOH2::_T_eq = nan

private

equilibrium temperature

Definition at line 60 of file ReactionCaOH2.h.

Referenced by CaHydration(), and setChemicalEquilibrium().

◆ _T_s

double Adsorption::ReactionCaOH2::_T_s = nan

private

solid phase temperature

Definition at line 61 of file ReactionCaOH2.h.

Referenced by CaHydration(), setChemicalEquilibrium(), and updateParam().

◆ _X_D

double Adsorption::ReactionCaOH2::_X_D

private

Initial value:

=

nan

Adsorption::ReactionCaOH2::nan

static constexpr double nan

Definition ReactionCaOH2.h:54

mass fraction of dehydration (CaO) in the solid phase

Definition at line 64 of file ReactionCaOH2.h.

Referenced by CaHydration(), and setChemicalEquilibrium().

◆ _X_H

double Adsorption::ReactionCaOH2::_X_H = nan

private

mass fraction of hydration in the solid phase

Definition at line 66 of file ReactionCaOH2.h.

Referenced by CaHydration(), and setChemicalEquilibrium().

◆ _x_react

double Adsorption::ReactionCaOH2::_x_react = nan

private

mass fraction of water in gas phase

Definition at line 63 of file ReactionCaOH2.h.

Referenced by calculateQR(), and updateParam().

◆ nan

constexpr double Adsorption::ReactionCaOH2::nan = std::numeric_limits<double>::quiet_NaN()

staticconstexprprivate

Definition at line 54 of file ReactionCaOH2.h.

◆ rho_low

MATERIALLIB_EXPORT constexpr double Adsorption::ReactionCaOH2::rho_low

staticconstexpr

Initial value:

=

1656.0

lower density limit

Definition at line 74 of file ReactionCaOH2.h.

Referenced by CaHydration(), calculateQR(), ProcessLib::TES::TESFEMReactionAdaptorCaOH2::initReaction(), and setChemicalEquilibrium().

◆ rho_up

MATERIALLIB_EXPORT constexpr double Adsorption::ReactionCaOH2::rho_up

staticconstexpr

Initial value:

=

2200.0

upper density limit

Definition at line 76 of file ReactionCaOH2.h.

Referenced by CaHydration(), calculateQR(), ProcessLib::TES::TESFEMReactionAdaptorCaOH2::initReaction(), and setChemicalEquilibrium().

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

MaterialLib/Adsorption/ReactionCaOH2.h
MaterialLib/Adsorption/ReactionCaOH2.cpp

Detailed Description

Public Member Functions

Static Public Attributes

Private Member Functions

Private Attributes

Static Private Attributes

Friends

Additional Inherited Members

Constructor & Destructor Documentation

◆ ReactionCaOH2()

Member Function Documentation

◆ CaHydration()

◆ calculateQR()

◆ getEnthalpy()

◆ getOdeSolverConfig()

◆ getReactionRate() [1/2]

◆ getReactionRate() [2/2]

◆ setChemicalEquilibrium()

◆ updateParam()

Friends And Related Symbol Documentation

◆ ProcessLib::TESFEMReactionAdaptorCaOH2

Member Data Documentation

◆ _ode_solver_config

◆ _p_eq

◆ _p_gas

◆ _p_r_g

◆ _qR

◆ _rho_s

◆ _T_eq

◆ _T_s

◆ _X_D

◆ _X_H

◆ _x_react

◆ nan

◆ rho_low

◆ rho_up