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Tip revision: 5f48abd68bf3a7e0e2731191c15ab4f396b9353d authored by Dmitri Naumov on 04 May 2021, 15:39:26 UTC
[NL] Fix multi component eval. of convergence.
[NL] Fix multi component eval. of convergence.
Tip revision: 5f48abd
Adsorption.cpp
/**
* \file
* \copyright
* Copyright (c) 2012-2021, OpenGeoSys Community (http://www.opengeosys.org)
* Distributed under a Modified BSD License.
* See accompanying file LICENSE.txt or
* http://www.opengeosys.org/project/license
*/
#include "Adsorption.h"
#include "BaseLib/Logging.h"
#include "MaterialLib/PhysicalConstant.h"
namespace
{
const double k_rate = 6.0e-3; // to be specified
template <typename T>
T square(const T& v)
{
return v * v;
}
} // namespace
namespace Adsorption
{
// Saturation pressure for water used in Nunez
double AdsorptionReaction::getEquilibriumVapourPressure(const double T_Ads)
{
// 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] * pow(theta, 2) +
c[2] * pow(theta, 3) + c[3] * pow(theta, 4) +
c[4] * pow(theta, 5),
1. + c[5] * theta + c[6] * pow(theta, 2)};
const double exponent =
K[0] / (K[1] * Tr) - theta / (c[7] * pow(theta, 2) + c[8]);
return pc * exp(exponent); // in Pa
}
// Evaporation enthalpy of water from Nunez
double AdsorptionReaction::getEvaporationEnthalpy(double T_Ads) // in kJ/kg
{
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] * 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] * 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] * pow(T_Ads, 2)) /
(1. + c[1] * T_Ads + c[3] * pow(T_Ads, 2) + c[5] * pow(T_Ads, 3)));
}
double AdsorptionReaction::getMolarFraction(double xm, double M_this,
double M_other)
{
return M_other * xm / (M_other * xm + M_this * (1.0 - xm));
}
double AdsorptionReaction::dMolarFraction(double xm, double M_this,
double M_other)
{
return M_other * M_this / square(M_other * xm + M_this * (1.0 - xm));
}
double AdsorptionReaction::getReactionRate(const double p_Ads,
const double T_Ads,
const double M_Ads,
const double loading) const
{
const double A = getPotential(p_Ads, T_Ads, M_Ads);
double C_eq = getAdsorbateDensity(T_Ads) * characteristicCurve(A);
if (C_eq < 0.0)
{
C_eq = 0.0;
}
return k_rate * (C_eq - loading); // scaled with mass fraction
// this the rate in terms of loading!
}
// Evaluate adsorbtion potential A
double AdsorptionReaction::getPotential(const double p_Ads, double T_Ads,
const double M_Ads)
{
double A = MaterialLib::PhysicalConstant::IdealGasConstant * T_Ads *
log(getEquilibriumVapourPressure(T_Ads) / p_Ads) /
(M_Ads * 1.e3); // in kJ/kg = J/g
return A;
}
double AdsorptionReaction::getLoading(const double rho_curr,
const double rho_dry)
{
return rho_curr / rho_dry - 1.0;
}
// Calculate sorption entropy
double AdsorptionReaction::getEntropy(const double T_Ads, const double A) const
{
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 / (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);
}
// Calculate sorption enthalpy
double AdsorptionReaction::getEnthalpy(const double p_Ads, const double T_Ads,
const double M_Ads) const
{
// 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
}
double AdsorptionReaction::getEquilibriumLoading(const double p_Ads,
const double T_Ads,
const double M_Ads) const
{
const double A = getPotential(p_Ads, T_Ads, M_Ads);
return getAdsorbateDensity(T_Ads) * characteristicCurve(A);
}
} // namespace Adsorption