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Merge pull request #477 from totto82/extrapolate_binaryCoefficients

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extrapolate binary coefficients for co2brine
This commit is contained in:
Markus Blatt
2021-10-19 19:48:38 +02:00
committed by GitHub
parent 03c0890b4a bb8ae243b1
commit b915c359e6
1 changed files with 19 additions and 18 deletions
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37
opm/material/binarycoefficients/Brine_CO2.hpp
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@@ -52,13 +52,13 @@ public:
* \param pressure the phase pressure [Pa]
*/
template <class Evaluation>
static Evaluation gasDiffCoeff(const Evaluation& temperature, const Evaluation& pressure)
static Evaluation gasDiffCoeff(const Evaluation& temperature, const Evaluation& pressure, bool extrapolate = false)
{
//Diffusion coefficient of water in the CO2 phase
Scalar k = 1.3806504e-23; // Boltzmann constant
Scalar c = 4; // slip parameter, can vary between 4 (slip condition) and 6 (stick condition)
Scalar R_h = 1.72e-10; // hydrodynamic radius of the solute
const Evaluation& mu = CO2::gasViscosity(temperature, pressure); // CO2 viscosity
const Evaluation& mu = CO2::gasViscosity(temperature, pressure, extrapolate); // CO2 viscosity
return k / (c * M_PI * R_h) * (temperature / mu);
}
@@ -98,9 +98,10 @@ public:
Scalar salinity,
const int knownPhaseIdx,
Evaluation& xlCO2,
Evaluation& ygH2O)
Evaluation& ygH2O,
bool extrapolate = false)
{
Evaluation A = computeA_(temperature, pg);
Evaluation A = computeA_(temperature, pg, extrapolate);
/* salinity: conversion from mass fraction to mol fraction */
Scalar x_NaCl = salinityToMolFrac_(salinity);
@@ -109,7 +110,7 @@ public:
// with the mutual solubility function
if (knownPhaseIdx < 0) {
Scalar molalityNaCl = moleFracToMolality_(x_NaCl); // molality of NaCl //CHANGED
Evaluation m0_CO2 = molalityCO2inPureWater_(temperature, pg); // molality of CO2 in pure water
Evaluation m0_CO2 = molalityCO2inPureWater_(temperature, pg, extrapolate); // molality of CO2 in pure water
Evaluation gammaStar = activityCoefficient_(temperature, pg, molalityNaCl);// activity coefficient of CO2 in brine
Evaluation m_CO2 = m0_CO2 / gammaStar; // molality of CO2 in brine
xlCO2 = m_CO2 / (molalityNaCl + 55.508 + m_CO2); // mole fraction of CO2 in brine
@@ -134,8 +135,8 @@ public:
* \brief Henry coefficent \f$\mathrm{[N/m^2]}\f$ for CO2 in brine.
*/
template <class Evaluation>
static Evaluation henry(const Evaluation& temperature)
{ return fugacityCoefficientCO2(temperature, /*pressure=*/1e5)*1e5; }
static Evaluation henry(const Evaluation& temperature, bool extrapolate = false)
{ return fugacityCoefficientCO2(temperature, /*pressure=*/1e5, extrapolate)*1e5; }
/*!
* \brief Returns the fugacity coefficient of the CO2 component in a water-CO2 mixture
@@ -146,12 +147,12 @@ public:
* \param pg the gas phase pressure [Pa]
*/
template <class Evaluation>
static Evaluation fugacityCoefficientCO2(const Evaluation& temperature, const Evaluation& pg)
static Evaluation fugacityCoefficientCO2(const Evaluation& temperature, const Evaluation& pg, bool extrapolate = false)
{
Valgrind::CheckDefined(temperature);
Valgrind::CheckDefined(pg);
Evaluation V = 1 / (CO2::gasDensity(temperature, pg) / CO2::molarMass()) * 1.e6; // molar volume in cm^3/mol
Evaluation V = 1 / (CO2::gasDensity(temperature, pg, extrapolate) / CO2::molarMass()) * 1.e6; // molar volume in cm^3/mol
Evaluation pg_bar = pg / 1.e5; // gas phase pressure in bar
Evaluation a_CO2 = (7.54e7 - 4.13e4 * temperature); // mixture parameter of Redlich-Kwong equation
Scalar b_CO2 = 27.8; // mixture parameter of Redlich-Kwong equation
@@ -183,9 +184,9 @@ public:
* \param pg the gas phase pressure [Pa]
*/
template <class Evaluation>
static Evaluation fugacityCoefficientH2O(const Evaluation& temperature, const Evaluation& pg)
static Evaluation fugacityCoefficientH2O(const Evaluation& temperature, const Evaluation& pg, bool extrapolate = false)
{
const Evaluation& V = 1 / (CO2::gasDensity(temperature, pg) / CO2::molarMass()) * 1.e6; // molar volume in cm^3/mol
const Evaluation& V = 1 / (CO2::gasDensity(temperature, pg, extrapolate) / CO2::molarMass()) * 1.e6; // molar volume in cm^3/mol
const Evaluation& pg_bar = pg / 1.e5; // gas phase pressure in bar
const Evaluation& a_CO2 = (7.54e7 - 4.13e4 * temperature);// mixture parameter of Redlich-Kwong equation
Scalar a_CO2_H2O = 7.89e7;// mixture parameter of Redlich-Kwong equation
@@ -240,10 +241,10 @@ private:
* \param pg The gas phase pressure [Pa]
*/
template <class Evaluation>
static Evaluation molalityCO2inPureWater_(const Evaluation& temperature, const Evaluation& pg)
static Evaluation molalityCO2inPureWater_(const Evaluation& temperature, const Evaluation& pg, bool extrapolate = false)
{
const Evaluation& A = computeA_(temperature, pg); // according to Spycher, Pruess and Ennis-King (2003)
const Evaluation& B = computeB_(temperature, pg); // according to Spycher, Pruess and Ennis-King (2003)
const Evaluation& A = computeA_(temperature, pg, extrapolate); // according to Spycher, Pruess and Ennis-King (2003)
const Evaluation& B = computeB_(temperature, pg, extrapolate); // according to Spycher, Pruess and Ennis-King (2003)
const Evaluation& yH2OinGas = (1 - B) / (1. / A - B); // equilibrium mol fraction of H2O in the gas phase
const Evaluation& xCO2inWater = B * (1 - yH2OinGas); // equilibrium mol fraction of CO2 in the water phase
return (xCO2inWater * 55.508) / (1 - xCO2inWater); // CO2 molality
@@ -279,13 +280,13 @@ private:
* \param pg the gas phase pressure [Pa]
*/
template <class Evaluation>
static Evaluation computeA_(const Evaluation& temperature, const Evaluation& pg)
static Evaluation computeA_(const Evaluation& temperature, const Evaluation& pg, bool extrapolate = false)
{
const Evaluation& deltaP = pg / 1e5 - 1; // pressure range [bar] from p0 = 1bar to pg[bar]
Scalar v_av_H2O = 18.1; // average partial molar volume of H2O [cm^3/mol]
Scalar R = IdealGas::R * 10;
const Evaluation& k0_H2O = equilibriumConstantH2O_(temperature); // equilibrium constant for H2O at 1 bar
const Evaluation& phi_H2O = fugacityCoefficientH2O(temperature, pg); // fugacity coefficient of H2O for the water-CO2 system
const Evaluation& phi_H2O = fugacityCoefficientH2O(temperature, pg, extrapolate); // fugacity coefficient of H2O for the water-CO2 system
const Evaluation& pg_bar = pg / 1.e5;
return k0_H2O/(phi_H2O*pg_bar)*exp(deltaP*v_av_H2O/(R*temperature));
}
@@ -299,13 +300,13 @@ private:
* \param pg the gas phase pressure [Pa]
*/
template <class Evaluation>
static Evaluation computeB_(const Evaluation& temperature, const Evaluation& pg)
static Evaluation computeB_(const Evaluation& temperature, const Evaluation& pg, bool extrapolate = false)
{
const Evaluation& deltaP = pg / 1e5 - 1; // pressure range [bar] from p0 = 1bar to pg[bar]
const Scalar v_av_CO2 = 32.6; // average partial molar volume of CO2 [cm^3/mol]
const Scalar R = IdealGas::R * 10;
const Evaluation& k0_CO2 = equilibriumConstantCO2_(temperature); // equilibrium constant for CO2 at 1 bar
const Evaluation& phi_CO2 = fugacityCoefficientCO2(temperature, pg); // fugacity coefficient of CO2 for the water-CO2 system
const Evaluation& phi_CO2 = fugacityCoefficientCO2(temperature, pg, extrapolate); // fugacity coefficient of CO2 for the water-CO2 system
const Evaluation& pg_bar = pg / 1.e5;
return phi_CO2*pg_bar/(55.508*k0_CO2)*exp(-(deltaP*v_av_CO2)/(R*temperature));
}