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 const double	rho_low = 1656.0

static MATERIALLIB_EXPORT const double	rho_up = 2200.0
	lower density limit More...

Private Member Functions
void	calculateQR ()

void	setChemicalEquilibrium ()

double	CaHydration ()

Private Attributes
double	_rho_s
	solid phase density More...

double	_p_gas
	gas phase pressure in unit bar More...

double	_p_r_g
	pressure of H2O on gas phase More...

double	_p_eq = 1.0
	equilibrium pressure in bar More...

double	_T_eq
	equilibrium temperature More...

double	_T_s
	solid phase temperature More...

double	_qR
	rate of solid density change More...

double	_x_react
	mass fraction of water in gas phase More...

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

double	_X_H
	mass fraction of hydration in the solid phase More...

const BaseLib::ConfigTree	_ode_solver_config

Static Private Attributes
static const double	_reaction_enthalpy = -1.12e+05
	reaction enthalpy in J/mol; negative for exothermic composition reaction More...

static const double	_reaction_entropy = -143.5
	reaction entropy in J/mol/K More...

static const double	_M_carrier
	inert component molar mass More...

static const double	_M_react
	reactive component molar mass More...

static const double	_tol_l = 1e-4

static const double	_tol_u = 1.0 - 1e-4

static const double	_tol_rho = 0.1

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, _tol_u, _X_D, _X_H, MaterialLib::PhysicalConstant::IdealGasConstant, rho_low, and rho_up.

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 _M_carrier, _M_react, _p_gas, _p_r_g, _qR, _x_react, CaHydration(), Adsorption::AdsorptionReaction::getMolarFraction(), 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 _M_react, and _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, _reaction_enthalpy, _reaction_entropy, _rho_s, _T_eq, _T_s, _tol_l, _tol_rho, _tol_u, _X_D, _X_H, MaterialLib::PhysicalConstant::IdealGasConstant, rho_low, and rho_up.

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 Function Documentation

◆ ProcessLib::TESFEMReactionAdaptorCaOH2

template<typename >

friend class ProcessLib::TESFEMReactionAdaptorCaOH2

friend

Definition at line 80 of file ReactionCaOH2.h.

Member Data Documentation

◆ _M_carrier

const double Adsorption::ReactionCaOH2::_M_carrier

staticprivate

Initial value:

=

MaterialLib::PhysicalConstant::MolarMass::N2

constexpr double N2

kg mol-1

Definition: PhysicalConstant.h:59

inert component molar mass

Definition at line 70 of file ReactionCaOH2.h.

Referenced by calculateQR().

◆ _M_react

const double Adsorption::ReactionCaOH2::_M_react

staticprivate

Initial value:

=

MaterialLib::PhysicalConstant::MolarMass::Water

constexpr double Water

kg mol-1

Definition: PhysicalConstant.h:48

reactive component molar mass

Definition at line 71 of file ReactionCaOH2.h.

Referenced by calculateQR(), and getEnthalpy().

◆ _ode_solver_config

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

private

Definition at line 77 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

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

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

private

rate of solid density change

Definition at line 62 of file ReactionCaOH2.h.

Referenced by calculateQR(), and getReactionRate().

◆ _reaction_enthalpy

const double Adsorption::ReactionCaOH2::_reaction_enthalpy = -1.12e+05

staticprivate

reaction enthalpy in J/mol; negative for exothermic composition reaction

Definition at line 68 of file ReactionCaOH2.h.

Referenced by getEnthalpy(), and setChemicalEquilibrium().

◆ _reaction_entropy

const double Adsorption::ReactionCaOH2::_reaction_entropy = -143.5

staticprivate

reaction entropy in J/mol/K

Definition at line 69 of file ReactionCaOH2.h.

Referenced by setChemicalEquilibrium().

◆ _rho_s

double Adsorption::ReactionCaOH2::_rho_s

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

private

equilibrium temperature

Definition at line 60 of file ReactionCaOH2.h.

Referenced by CaHydration(), and setChemicalEquilibrium().

◆ _T_s

double Adsorption::ReactionCaOH2::_T_s

private

solid phase temperature

Definition at line 61 of file ReactionCaOH2.h.

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

◆ _tol_l

const double Adsorption::ReactionCaOH2::_tol_l = 1e-4

staticprivate

Definition at line 73 of file ReactionCaOH2.h.

Referenced by setChemicalEquilibrium().

◆ _tol_rho

const double Adsorption::ReactionCaOH2::_tol_rho = 0.1

staticprivate

Definition at line 75 of file ReactionCaOH2.h.

Referenced by setChemicalEquilibrium().

◆ _tol_u

const double Adsorption::ReactionCaOH2::_tol_u = 1.0 - 1e-4

staticprivate

Definition at line 74 of file ReactionCaOH2.h.

Referenced by CaHydration(), and setChemicalEquilibrium().

◆ _X_D

double Adsorption::ReactionCaOH2::_X_D

private

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

private

mass fraction of hydration in the solid phase

Definition at line 65 of file ReactionCaOH2.h.

Referenced by CaHydration(), and setChemicalEquilibrium().

◆ _x_react

double Adsorption::ReactionCaOH2::_x_react

private

mass fraction of water in gas phase

Definition at line 63 of file ReactionCaOH2.h.

Referenced by calculateQR(), and updateParam().

◆ rho_low

const double Adsorption::ReactionCaOH2::rho_low = 1656.0

static

Definition at line 83 of file ReactionCaOH2.h.

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

◆ rho_up

const double Adsorption::ReactionCaOH2::rho_up = 2200.0

static

lower density limit

Definition at line 84 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 Function Documentation

◆ ProcessLib::TESFEMReactionAdaptorCaOH2

Member Data Documentation

◆ _M_carrier

◆ _M_react

◆ _ode_solver_config

◆ _p_eq

◆ _p_gas

◆ _p_r_g

◆ _qR

◆ _reaction_enthalpy

◆ _reaction_entropy

◆ _rho_s

◆ _T_eq

◆ _T_s

◆ _tol_l

◆ _tol_rho

◆ _tol_u

◆ _X_D

◆ _X_H

◆ _x_react

◆ rho_low

◆ rho_up