olb::AdsorptionReaction< T, DESCRIPTOR > Class Template Reference

Describes adsorption reactions in conjunction with a Isotherm class. More...

#include <adsorptionReaction.h>

Inheritance diagram for olb::AdsorptionReaction< T, DESCRIPTOR >:

Collaboration diagram for olb::AdsorptionReaction< T, DESCRIPTOR >:

Public Member Functions
	AdsorptionReaction (AdsorptionConverter< T, DESCRIPTOR > const &converter, Isotherm< T > const *isotherm, T k_f, T D_s, T c_0, T r_p)
T	getSurfaceLoading (T soluteConcentration)
	Get surface loading without film diffusion.
T	getSurfaceLoading (T soluteConcentration, T particleLoading, T particleConcentration)
	Get surface loading with film diffusion.
Vector< T, 2 >	getReactionRate (T soluteConcentration, T particleLoading, T particleConcentration)
	Calculates reaction rate in lattice units.
T	getPhysFilmTransferConstant ()
T	getPhysSurfaceTransferConstant ()
T	getPhysSurfaceDiffusionConstant ()
void	print (std::ostream &clout)
void	write (std::string const &fileName)
T	filmDiffBoundary (T c_s_, T args[])
	equations for surface concentration

Public Attributes
T	k_f {}
T	D_s {}
T	c_0 {}
T	r_p {}
T	q_0 {}
T	k_s {}

Protected Attributes
bool	externalMassTransferEnabled = false
const AdsorptionConverter< T, DESCRIPTOR >	_unitConverter
const Isotherm< T > *	isotherm

Detailed Description

template<typename T, typename DESCRIPTOR>
class olb::AdsorptionReaction< T, DESCRIPTOR >

Describes adsorption reactions in conjunction with a Isotherm class.

Template Parameters

T
DESCRIPTOR

See also

Isotherm

Definition at line 47 of file adsorptionReaction.h.

Constructor & Destructor Documentation

AdsorptionReaction()

template<typename T , typename DESCRIPTOR >

olb::AdsorptionReaction< T, DESCRIPTOR >::AdsorptionReaction ( AdsorptionConverter< T, DESCRIPTOR > const & converter, Isotherm< T > const * isotherm, T k_f, T D_s, T c_0, T r_p )

inline

Definition at line 63 of file adsorptionReaction.h.

                                                                                                                                  :
  _unitConverter(converter),
  isotherm(isotherm)
  {
    // calculate lattice values
    T conversionFactorLength = _unitConverter.getConversionFactorLength();
    this->k_f = k_f * _unitConverter.getConversionFactorTime() * 3 / r_p;
    this->D_s = D_s / (conversionFactorLength*conversionFactorLength) * _unitConverter.getConversionFactorTime();
    this->c_0 = c_0 / _unitConverter.getConversionFactorDensity();
    this->r_p = r_p / conversionFactorLength;
    this->k_s = 15 * this->D_s / (this->r_p * this->r_p);
    this->q_0 = this->isotherm->getLoading(c_0) / _unitConverter.getConversionFactorParticleDensity();
    externalMassTransferEnabled = this->k_f > 0.;
  }

References olb::AdsorptionReaction< T, DESCRIPTOR >::_unitConverter, olb::AdsorptionReaction< T, DESCRIPTOR >::c_0, olb::AdsorptionReaction< T, DESCRIPTOR >::D_s, olb::AdsorptionReaction< T, DESCRIPTOR >::externalMassTransferEnabled, olb::Isotherm< T >::getLoading(), olb::AdsorptionReaction< T, DESCRIPTOR >::k_f, olb::AdsorptionReaction< T, DESCRIPTOR >::k_s, olb::AdsorptionReaction< T, DESCRIPTOR >::q_0, and olb::AdsorptionReaction< T, DESCRIPTOR >::r_p.

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Member Function Documentation

filmDiffBoundary()

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::filmDiffBoundary ( T c_s_, T args[] )

inline

equations for surface concentration

Definition at line 184 of file adsorptionReaction.h.

                                       {
    T q = args[0];
    T c = args[1];
    T particleConcentration = args[2];
    auto c_s = c_s_;
    T q_s = this->isotherm->getLoading(c_s);
    T equation = this->k_f * (c - c_s) - this->k_s * (particleConcentration * q_s - q);
    return equation;
  }

References olb::Isotherm< T >::getLoading(), olb::AdsorptionReaction< T, DESCRIPTOR >::k_f, and olb::AdsorptionReaction< T, DESCRIPTOR >::k_s.

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getPhysFilmTransferConstant()

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::getPhysFilmTransferConstant ( )

inline

Definition at line 143 of file adsorptionReaction.h.

                                  {
    return this->k_f / _unitConverter.getConversionFactorTime();
  }

References olb::UnitConverter< T, DESCRIPTOR >::getConversionFactorTime(), and olb::AdsorptionReaction< T, DESCRIPTOR >::k_f.

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getPhysSurfaceDiffusionConstant()

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::getPhysSurfaceDiffusionConstant ( )

inline

Definition at line 150 of file adsorptionReaction.h.

                                      {
    return this->D_s * _unitConverter.getConversionFactorLength() * _unitConverter.getConversionFactorLength() / _unitConverter.getConversionFactorTime();
  }

References olb::AdsorptionReaction< T, DESCRIPTOR >::_unitConverter, olb::AdsorptionReaction< T, DESCRIPTOR >::D_s, and olb::UnitConverter< T, DESCRIPTOR >::getConversionFactorLength().

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getPhysSurfaceTransferConstant()

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::getPhysSurfaceTransferConstant ( )

inline

Definition at line 146 of file adsorptionReaction.h.

                                     {
    return this->k_s / _unitConverter.getConversionFactorTime();
  }

References olb::UnitConverter< T, DESCRIPTOR >::getConversionFactorTime(), and olb::AdsorptionReaction< T, DESCRIPTOR >::k_s.

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getReactionRate()

template<typename T , typename DESCRIPTOR >

Vector< T, 2 > olb::AdsorptionReaction< T, DESCRIPTOR >::getReactionRate ( T soluteConcentration, T particleLoading, T particleConcentration )

inline

Calculates reaction rate in lattice units.

Parameters

soluteConcentration
particleLoading
particleConcentration

Returns

change in solute concentration

Definition at line 126 of file adsorptionReaction.h.

                                                                                                  {
    T surfaceLoad;
    particleConcentration *= _unitConverter.getConversionFactorParticleDensity(); // convert to kg/m^3
    soluteConcentration *= _unitConverter.getConversionFactorDensity();           // convert to g/m^3
    particleLoading *= _unitConverter.getConversionFactorParticleDensity();       // convert to g/m^3
    if (externalMassTransferEnabled) {
      surfaceLoad = this->getSurfaceLoading(soluteConcentration, particleLoading, particleConcentration);
    } else {
      surfaceLoad = this->getSurfaceLoading(soluteConcentration);
    }
 
    T reactionRate = this->k_s * (surfaceLoad * particleConcentration - particleLoading);
    Vector<T, 2> reactionRates(reactionRate / _unitConverter.getConversionFactorDensity(),          // solute
                               reactionRate / _unitConverter.getConversionFactorParticleDensity()); // loading
    return reactionRates;
  }

References olb::AdsorptionReaction< T, DESCRIPTOR >::_unitConverter, olb::AdsorptionReaction< T, DESCRIPTOR >::externalMassTransferEnabled, olb::AdsorptionReaction< T, DESCRIPTOR >::getSurfaceLoading(), and olb::AdsorptionReaction< T, DESCRIPTOR >::k_s.

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getSurfaceLoading() [1/2]

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::getSurfaceLoading ( T soluteConcentration )

inline

Get surface loading without film diffusion.

Parameters

soluteConcentration

Returns

loading in g/m^3

Definition at line 84 of file adsorptionReaction.h.

                                             {
    if (soluteConcentration < 0) return 0; // prevent nan
    T load = this->isotherm->getLoading(soluteConcentration);
    if (load < 0) load = 0;
    return load;
  }

References olb::Isotherm< T >::getLoading().

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getSurfaceLoading() [2/2]

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::getSurfaceLoading ( T soluteConcentration, T particleLoading, T particleConcentration )

inline

Get surface loading with film diffusion.

Solves implicit boundary condition for surface concentration

Parameters

soluteConcentration
particleLoading
particleConcentration

Returns

T

Definition at line 101 of file adsorptionReaction.h.

                                                                                         {
    if (soluteConcentration < 0) return 0; // prevent nan
    // using D = double;  // because fsolve is hardcoded in double type
 
    // previous surface concentration as initial guess
    T surfaceConcentration = soluteConcentration;
    T args[] = {particleLoading, soluteConcentration, particleConcentration};
    for(int i = 0; i<100; i++){
      //ADf<T,1> y0_ad = iniAD(surfaceConcentration);
      //ADf<T,1> y1_ad = filmDiffBoundary(y0_ad, args);
      //surfaceConcentration -= filmDiffBoundary(surfaceConcentration, args) / y1_ad.d(0);
 
      T dCs = surfaceConcentration/1E8;
      surfaceConcentration -= 2.*dCs*filmDiffBoundary(surfaceConcentration, args)/(filmDiffBoundary(surfaceConcentration + dCs, args) - filmDiffBoundary(surfaceConcentration - dCs, args));
    }
    T load = isotherm->getLoading(surfaceConcentration);
    if (load < 0) load = 0;
    return load;
  }

References olb::AdsorptionReaction< T, DESCRIPTOR >::filmDiffBoundary(), and olb::AdsorptionReaction< T, DESCRIPTOR >::isotherm.

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print()

template<typename T , typename DESCRIPTOR >

void olb::AdsorptionReaction< T, DESCRIPTOR >::print ( std::ostream & clout )

inline

Definition at line 154 of file adsorptionReaction.h.

                                {
    clout << "----------------- Reaction information -----------------" << std::endl;
    clout << "-- Parameters:" << std::endl;
    clout << "Particle diameter(m):                   d_p=    " << this->r_p*2 * _unitConverter.getConversionFactorLength() << std::endl;
    clout << "Film diffusion constant(m/s):           k_f*=   " << getPhysFilmTransferConstant() << std::endl;
    clout << "Surface diffusion constant(m^2/s):      D_s=    " << getPhysSurfaceDiffusionConstant() << std::endl;
    clout << "Initial solute concentration(mg/mL):    c_0=    " << this->c_0 * _unitConverter.getConversionFactorDensity() << std::endl;
    clout << "Equilibrium surface loading(mg/g):      q_0=    " << this->q_0 * _unitConverter.getConversionFactorParticleDensity() << std::endl;
    clout << "lattice Equilibrium surface loading:    q_0=    " << this->q_0 << std::endl;
    clout << "Surface Mass transfer coefficient(m/s): k_s*=   " << getPhysSurfaceTransferConstant() << std::endl;
    clout << "-------------------------------------------------------------" << std::endl;
    this->isotherm->print(clout);
  }

References olb::AdsorptionReaction< T, DESCRIPTOR >::c_0, olb::UnitConverter< T, DESCRIPTOR >::getConversionFactorDensity(), olb::UnitConverter< T, DESCRIPTOR >::getConversionFactorLength(), olb::AdsorptionConverter< T, DESCRIPTOR >::getConversionFactorParticleDensity(), olb::AdsorptionReaction< T, DESCRIPTOR >::getPhysFilmTransferConstant(), olb::AdsorptionReaction< T, DESCRIPTOR >::getPhysSurfaceDiffusionConstant(), olb::AdsorptionReaction< T, DESCRIPTOR >::getPhysSurfaceTransferConstant(), olb::Isotherm< T >::print(), olb::AdsorptionReaction< T, DESCRIPTOR >::q_0, and olb::AdsorptionReaction< T, DESCRIPTOR >::r_p.

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write()

template<typename T , typename DESCRIPTOR >

void olb::AdsorptionReaction< T, DESCRIPTOR >::write ( std::string const & fileName )

inline

Definition at line 168 of file adsorptionReaction.h.

                                        {
    std::string dataFile = singleton::directories().getLogOutDir() + fileName + ".dat";
 
    if (singleton::mpi().isMainProcessor()) {
      std::ofstream fout(dataFile.c_str(), std::ios::app);
      if (!fout) {
        std::cout << "error write() function: can not open std::ofstream" << std::endl;
      }
      else {
        this->print( fout );
        fout.close();
      }
    }
  }

References olb::singleton::directories(), olb::singleton::Directories::getLogOutDir(), olb::singleton::mpi(), and olb::AdsorptionReaction< T, DESCRIPTOR >::print().

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Member Data Documentation

_unitConverter

template<typename T , typename DESCRIPTOR >

const AdsorptionConverter<T, DESCRIPTOR> olb::AdsorptionReaction< T, DESCRIPTOR >::_unitConverter

protected

Definition at line 51 of file adsorptionReaction.h.

c_0

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::c_0 {}

Definition at line 57 of file adsorptionReaction.h.

{}; // initial concentration (mg/L)

D_s

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::D_s {}

Definition at line 56 of file adsorptionReaction.h.

{}; // surface diffusion constant (m^2/s)

externalMassTransferEnabled

template<typename T , typename DESCRIPTOR >

bool olb::AdsorptionReaction< T, DESCRIPTOR >::externalMassTransferEnabled = false

protected

Definition at line 50 of file adsorptionReaction.h.

isotherm

template<typename T , typename DESCRIPTOR >

const Isotherm<T>* olb::AdsorptionReaction< T, DESCRIPTOR >::isotherm

protected

Definition at line 52 of file adsorptionReaction.h.

k_f

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::k_f {}

Definition at line 55 of file adsorptionReaction.h.

{}; // film diffusion mass transfer coefficient (m/s)

k_s

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::k_s {}

Definition at line 60 of file adsorptionReaction.h.

{}; // surface diffusion mass transfer coefficient (1/s)

q_0

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::q_0 {}

Definition at line 59 of file adsorptionReaction.h.

{}; // equilibrium surface loading (mg/g)

r_p

template<typename T , typename DESCRIPTOR >

T olb::AdsorptionReaction< T, DESCRIPTOR >::r_p {}

Definition at line 58 of file adsorptionReaction.h.

{}; // particle radius (m)

---

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

• src/reaction/adsorptionReaction.h