cantera/src/thermo/WaterProps.cpp

532 lines
17 KiB
C++

/**
* @file WaterProps.cpp
*/
/*
* Copyright (2006) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
#include "cantera/thermo/WaterProps.h"
#include "cantera/base/ctml.h"
#include "cantera/thermo/PDSS_Water.h"
#include "cantera/thermo/WaterPropsIAPWS.h"
#include "cantera/base/stringUtils.h"
namespace Cantera
{
WaterProps::WaterProps():
m_waterIAPWS(0),
m_own_sub(false)
{
// object owns its own water evaluator
m_waterIAPWS = new WaterPropsIAPWS();
m_own_sub = true;
}
WaterProps::WaterProps(PDSS_Water* wptr) :
m_waterIAPWS(0),
m_own_sub(false)
{
if (wptr) {
// object in slave mode; it doesn't own its own water evaluator.
m_waterIAPWS = wptr->getWater();
m_own_sub = false;
} else {
m_waterIAPWS = new WaterPropsIAPWS();
m_own_sub = true;
}
}
WaterProps::WaterProps(WaterPropsIAPWS* waterIAPWS) :
m_waterIAPWS(0),
m_own_sub(false)
{
if (waterIAPWS) {
m_waterIAPWS = waterIAPWS;
m_own_sub = false;
} else {
m_waterIAPWS = new WaterPropsIAPWS();
m_own_sub = true;
}
}
WaterProps::WaterProps(const WaterProps& b) :
m_waterIAPWS(0),
m_own_sub(false)
{
*this = b;
}
WaterProps::~WaterProps()
{
if (m_own_sub) {
delete m_waterIAPWS;
}
}
WaterProps& WaterProps::operator=(const WaterProps& b)
{
if (&b == this) {
return *this;
}
if (m_own_sub) {
delete m_waterIAPWS;
}
if (b.m_own_sub) {
m_waterIAPWS = new WaterPropsIAPWS();
m_own_sub = true;
} else {
m_waterIAPWS = b.m_waterIAPWS;
m_own_sub = false;
}
return *this;
}
doublereal WaterProps::density_T(doublereal T, doublereal P, int ifunc)
{
static const doublereal Tc = T - 273.15;
static const doublereal U1 = 288.9414;
static const doublereal U2 = 508929.2;
static const doublereal U3 = 68.12963;
static const doublereal U4 = -3.9863;
doublereal tmp1 = Tc + U1;
doublereal tmp4 = Tc + U4;
doublereal t4t4 = tmp4 * tmp4;
doublereal tmp3 = Tc + U3;
doublereal rho = 1000. * (1.0 - tmp1*t4t4/(U2 * tmp3));
/*
* Impose an ideal gas lower bound on rho. We need this
* to ensure positivity of rho, even though it is
* grossly unrepresentative.
*/
doublereal rhomin = P / (GasConstant * T);
if (rho < rhomin) {
rho = rhomin;
if (ifunc == 1) {
return - rhomin / T;
} else if (ifunc == 3) {
return rhomin / P;
} else if (ifunc == 2) {
return 2.0 * rhomin / (T * T);
}
}
if (ifunc == 1) {
doublereal drhodT = 1000./U2 * (
- tmp4 * tmp4 / (tmp3)
- tmp1 * 2 * tmp4 / (tmp3)
+ tmp1 * t4t4 / (tmp3*tmp3)
);
return drhodT;
} else if (ifunc == 3) {
return 0.0;
} else if (ifunc == 2) {
doublereal t3t3 = tmp3 * tmp3;
doublereal d2rhodT2 = 1000./U2 *
((-4.0*tmp4-2.0*tmp1)/tmp3 +
(2.0*t4t4 + 4.0*tmp1*tmp4)/t3t3
- 2.0*tmp1 * t4t4/(t3t3*tmp3));
return d2rhodT2;
}
return rho;
}
doublereal WaterProps::relEpsilon(doublereal T, doublereal P_pascal,
int ifunc)
{
static const doublereal U1 = 3.4279E2;
static const doublereal U2 = -5.0866E-3;
static const doublereal U3 = 9.4690E-7;
static const doublereal U4 = -2.0525;
static const doublereal U5 = 3.1159E3;
static const doublereal U6 = -1.8289E2;
static const doublereal U7 = -8.0325E3;
static const doublereal U8 = 4.2142E6;
static const doublereal U9 = 2.1417;
doublereal T2 = T * T;
doublereal eps1000 = U1 * exp(U2 * T + U3 * T2);
doublereal C = U4 + U5/(U6 + T);
doublereal B = U7 + U8/T + U9 * T;
doublereal Pbar = P_pascal * 1.0E-5;
doublereal tmpBpar = B + Pbar;
doublereal tmpB1000 = B + 1000.0;
doublereal ltmp = log(tmpBpar/tmpB1000);
doublereal epsRel = eps1000 + C * ltmp;
if (ifunc == 1 || ifunc == 2) {
doublereal tmpC = U6 + T;
doublereal dCdT = - U5/(tmpC * tmpC);
doublereal dBdT = - U8/(T * T) + U9;
doublereal deps1000dT = eps1000 * (U2 + 2.0 * U3 * T);
doublereal dltmpdT = (dBdT/tmpBpar - dBdT/tmpB1000);
if (ifunc == 1) {
return deps1000dT + dCdT * ltmp + C * dltmpdT;
}
doublereal T3 = T2 * T;
doublereal d2CdT2 = - 2.0 * dCdT / tmpC;
doublereal d2BdT2 = 2.0 * U8 / (T3);
doublereal d2ltmpdT2 = (d2BdT2*(1.0/tmpBpar - 1.0/tmpB1000) +
dBdT*dBdT*(1.0/(tmpB1000*tmpB1000) - 1.0/(tmpBpar*tmpBpar)));
doublereal d2eps1000dT2 = (deps1000dT * (U2 + 2.0 * U3 * T) + eps1000 * (2.0 * U3));
if (ifunc == 2) {
doublereal d2epsReldT2 = (d2eps1000dT2 + d2CdT2 * ltmp + 2.0 * dCdT * dltmpdT
+ C * d2ltmpdT2);
return d2epsReldT2;
}
}
if (ifunc == 3) {
doublereal dltmpdP = 1.0E-5 / tmpBpar;
return C * dltmpdP;
}
return epsRel;
}
doublereal WaterProps::ADebye(doublereal T, doublereal P_input, int ifunc)
{
doublereal psat = satPressure(T);
doublereal P;
if (psat > P_input) {
//printf("ADebye WARNING: p_input < psat: %g %g\n",
// P_input, psat);
P = psat;
} else {
P = P_input;
}
doublereal epsRelWater = relEpsilon(T, P, 0);
//printf("releps calc = %g, compare to 78.38\n", epsRelWater);
//doublereal B_Debye = 3.28640E9;
doublereal epsilon = epsilon_0 * epsRelWater;
doublereal dw = density_IAPWS(T, P);
doublereal tmp = sqrt(2.0 * Avogadro * dw / 1000.);
doublereal tmp2 = ElectronCharge * ElectronCharge * Avogadro /
(epsilon * GasConstant * T);
doublereal tmp3 = tmp2 * sqrt(tmp2);
doublereal A_Debye = tmp * tmp3 / (8.0 * Pi);
/*
* dAdT = - 3/2 Ad/T + 1/2 Ad/dw d(dw)/dT - 3/2 Ad/eps d(eps)/dT
*
* dAdT = - 3/2 Ad/T - 1/2 Ad/Vw d(Vw)/dT - 3/2 Ad/eps d(eps)/dT
*/
if (ifunc == 1 || ifunc == 2) {
doublereal dAdT = - 1.5 * A_Debye / T;
doublereal depsRelWaterdT = relEpsilon(T, P, 1);
dAdT -= A_Debye * (1.5 * depsRelWaterdT / epsRelWater);
//int methodD = 1;
//doublereal ddwdT = density_T_new(T, P, 1);
// doublereal contrib1 = A_Debye * (0.5 * ddwdT / dw);
/*
* calculate d(lnV)/dT _constantP, i.e., the cte
*/
doublereal cte = coeffThermalExp_IAPWS(T, P);
doublereal contrib2 = - A_Debye * (0.5 * cte);
//dAdT += A_Debye * (0.5 * ddwdT / dw);
dAdT += contrib2;
#ifdef DEBUG_HKM
//printf("dAdT = %g, contrib1 = %g, contrib2 = %g\n",
// dAdT, contrib1, contrib2);
#endif
if (ifunc == 1) {
return dAdT;
}
if (ifunc == 2) {
/*
* Get the second derivative of the dielectric constant wrt T
* -> we will take each of the terms in dAdT and differentiate
* it again.
*/
doublereal d2AdT2 = 1.5 / T * (A_Debye/T - dAdT);
doublereal d2epsRelWaterdT2 = relEpsilon(T, P, 2);
//doublereal dT = -0.01;
//doublereal TT = T + dT;
//doublereal depsRelWaterdTdel = relEpsilon(TT, P, 1);
//doublereal d2alt = (depsRelWaterdTdel- depsRelWaterdT ) / dT;
//printf("diff %g %g\n",d2epsRelWaterdT2, d2alt);
// HKM -> checks out, i.e., they are the same.
d2AdT2 += 1.5 * (- dAdT * depsRelWaterdT / epsRelWater
- A_Debye / epsRelWater *
(d2epsRelWaterdT2 - depsRelWaterdT * depsRelWaterdT / epsRelWater));
doublereal deltaT = -0.1;
doublereal Tdel = T + deltaT;
doublereal cte_del = coeffThermalExp_IAPWS(Tdel, P);
doublereal dctedT = (cte_del - cte) / Tdel;
//doublereal d2dwdT2 = density_T_new(T, P, 2);
doublereal contrib3 = 0.5 * (-(dAdT * cte) -(A_Debye * dctedT));
d2AdT2 += contrib3;
return d2AdT2;
}
}
/*
* A_Debye = (1/(8 Pi)) sqrt(2 Na dw / 1000)
* (e e/(epsilon R T))^3/2
*
* dAdP = + 1/2 Ad/dw d(dw)/dP - 3/2 Ad/eps d(eps)/dP
*
* dAdP = - 1/2 Ad/Vw d(Vw)/dP - 3/2 Ad/eps d(eps)/dP
*
* dAdP = + 1/2 Ad * kappa - 3/2 Ad/eps d(eps)/dP
*
* where kappa = - 1/Vw d(Vw)/dP_T (isothermal compressibility)
*/
if (ifunc == 3) {
doublereal dAdP = 0.0;
doublereal depsRelWaterdP = relEpsilon(T, P, 3);
dAdP -= A_Debye * (1.5 * depsRelWaterdP / epsRelWater);
doublereal kappa = isothermalCompressibility_IAPWS(T,P);
//doublereal ddwdP = density_T_new(T, P, 3);
dAdP += A_Debye * (0.5 * kappa);
return dAdP;
}
return A_Debye;
}
doublereal WaterProps::satPressure(doublereal T)
{
return m_waterIAPWS->psat(T);
}
doublereal WaterProps::density_IAPWS(doublereal temp, doublereal press)
{
return m_waterIAPWS->density(temp, press, WATER_LIQUID);
}
doublereal WaterProps::density_IAPWS() const
{
return m_waterIAPWS->density();
}
doublereal WaterProps::coeffThermalExp_IAPWS(doublereal temp, doublereal press)
{
doublereal dens = m_waterIAPWS->density(temp, press, WATER_LIQUID);
if (dens < 0.0) {
throw CanteraError("WaterProps::coeffThermalExp_IAPWS",
"Unable to solve for density at T = " + fp2str(temp) + " and P = " + fp2str(press));
}
return m_waterIAPWS->coeffThermExp();
}
doublereal WaterProps::isothermalCompressibility_IAPWS(doublereal temp, doublereal press)
{
doublereal dens = m_waterIAPWS->density(temp, press, WATER_LIQUID);
if (dens < 0.0) {
throw CanteraError("WaterProps::isothermalCompressibility_IAPWS",
"Unable to solve for density at T = " + fp2str(temp) + " and P = " + fp2str(press));
}
return m_waterIAPWS->isothermalCompressibility();
}
static const doublereal H[4] = {1., 0.978197, 0.579829, -0.202354};
static const doublereal Hij[6][7] = {
{ 0.5132047, 0.2151778, -0.2818107, 0.1778064, -0.04176610, 0., 0.},
{ 0.3205656, 0.7317883, -1.070786 , 0.4605040, 0., -0.01578386, 0.},
{ 0., 1.241044 , -1.263184 , 0.2340379, 0., 0., 0.},
{ 0., 1.476783 , 0., -0.4924179, 0.1600435, 0., -0.003629481},
{-0.7782567, 0.0 , 0., 0. , 0., 0., 0.},
{ 0.1885447, 0.0 , 0., 0. , 0., 0., 0.},
};
static const doublereal rhoStar = 317.763; // kg / m3
static const doublereal presStar = 22.115E6; // Pa
doublereal WaterProps::viscosityWater() const
{
static const doublereal TStar = 647.27; // Kelvin
static const doublereal muStar = 55.071E-6; //Pa s
doublereal temp = m_waterIAPWS->temperature();
doublereal dens = m_waterIAPWS->density();
//WaterPropsIAPWS *waterP = new WaterPropsIAPWS();
//m_waterIAPWS->setState_TR(temp, dens);
//doublereal pressure = m_waterIAPWS->pressure();
//printf("pressure = %g\n", pressure);
//dens = 18.02 * pressure / (GasConstant * temp);
//printf ("mod dens = %g\n", dens);
doublereal rhobar = dens/rhoStar;
doublereal tbar = temp / TStar;
// doublereal pbar = pressure / presStar;
doublereal tbar2 = tbar * tbar;
doublereal tbar3 = tbar2 * tbar;
doublereal mu0bar = std::sqrt(tbar) / (H[0] + H[1]/tbar + H[2]/tbar2 + H[3]/tbar3);
//printf("mu0bar = %g\n", mu0bar);
//printf("mu0 = %g\n", mu0bar * muStar);
doublereal tfac1 = 1.0 / tbar - 1.0;
doublereal tfac2 = tfac1 * tfac1;
doublereal tfac3 = tfac2 * tfac1;
doublereal tfac4 = tfac3 * tfac1;
doublereal tfac5 = tfac4 * tfac1;
doublereal rfac1 = rhobar - 1.0;
doublereal rfac2 = rfac1 * rfac1;
doublereal rfac3 = rfac2 * rfac1;
doublereal rfac4 = rfac3 * rfac1;
doublereal rfac5 = rfac4 * rfac1;
doublereal rfac6 = rfac5 * rfac1;
doublereal sum = (Hij[0][0] + Hij[1][0]*tfac1 + Hij[4][0]*tfac4 + Hij[5][0]*tfac5 +
Hij[0][1]*rfac1 + Hij[1][1]*tfac1*rfac1 + Hij[2][1]*tfac2*rfac1 + Hij[3][1]*tfac3*rfac1 +
Hij[0][2]*rfac2 + Hij[1][2]*tfac1*rfac2 + Hij[2][2]*tfac2*rfac2 +
Hij[0][3]*rfac3 + Hij[1][3]*tfac1*rfac3 + Hij[2][3]*tfac2*rfac3 + Hij[3][3]*tfac3*rfac3 +
Hij[0][4]*rfac4 + Hij[3][4]*tfac3*rfac4 +
Hij[1][5]*tfac1*rfac5 + Hij[3][6]*tfac3*rfac6
);
doublereal mu1bar = std::exp(rhobar * sum);
// Apply the near-critical point corrections if necessary
doublereal mu2bar = 1.0;
if ((tbar >= 0.9970) && tbar <= 1.0082) {
if ((rhobar >= 0.755) && (rhobar <= 1.290)) {
doublereal drhodp = 1.0 / m_waterIAPWS->dpdrho();
drhodp *= presStar / rhoStar;
doublereal xsi = rhobar * drhodp;
if (xsi >= 21.93) {
mu2bar = 0.922 * std::pow(xsi, 0.0263);
}
}
}
doublereal mubar = mu0bar * mu1bar * mu2bar;
return mubar * muStar;
}
doublereal WaterProps::thermalConductivityWater() const
{
static const doublereal Tstar = 647.27;
static const doublereal rhostar = 317.763;
static const doublereal lambdastar = 0.4945;
static const doublereal presstar = 22.115E6;
static const doublereal L[4] = {
1.0000,
6.978267,
2.599096,
-0.998254
};
static const doublereal Lji[6][5] = {
{ 1.3293046, 1.7018363, 5.2246158, 8.7127675, -1.8525999},
{-0.40452437, -2.2156845, -10.124111, -9.5000611, 0.93404690},
{ 0.24409490, 1.6511057, 4.9874687, 4.3786606, 0.0},
{ 0.018660751, -0.76736002, -0.27297694, -0.91783782, 0.0},
{-0.12961068, 0.37283344, -0.43083393, 0.0, 0.0},
{ 0.044809953, -0.11203160, 0.13333849, 0.0, 0.0},
};
doublereal temp = m_waterIAPWS->temperature();
doublereal dens = m_waterIAPWS->density();
doublereal rhobar = dens/rhostar;
doublereal tbar = temp / Tstar;
doublereal tbar2 = tbar * tbar;
doublereal tbar3 = tbar2 * tbar;
doublereal lambda0bar = sqrt(tbar) / (L[0] + L[1]/tbar + L[2]/tbar2 + L[3]/tbar3);
//doublereal lambdagas = lambda0bar * lambdastar * 1.0E3;
doublereal tfac1 = 1.0 / tbar - 1.0;
doublereal tfac2 = tfac1 * tfac1;
doublereal tfac3 = tfac2 * tfac1;
doublereal tfac4 = tfac3 * tfac1;
doublereal rfac1 = rhobar - 1.0;
doublereal rfac2 = rfac1 * rfac1;
doublereal rfac3 = rfac2 * rfac1;
doublereal rfac4 = rfac3 * rfac1;
doublereal rfac5 = rfac4 * rfac1;
doublereal sum = (Lji[0][0] + Lji[0][1]*tfac1 + Lji[0][2]*tfac2 + Lji[0][3]*tfac3 + Lji[0][4]*tfac4 +
Lji[1][0]*rfac1 + Lji[1][1]*tfac1*rfac1 + Lji[1][2]*tfac2*rfac1 + Lji[1][3]*tfac3*rfac1 + Lji[1][4]*tfac4*rfac1 +
Lji[2][0]*rfac2 + Lji[2][1]*tfac1*rfac2 + Lji[2][2]*tfac2*rfac2 + Lji[2][3]*tfac3*rfac2 +
Lji[3][0]*rfac3 + Lji[3][1]*tfac1*rfac3 + Lji[3][2]*tfac2*rfac3 + Lji[3][3]*tfac3*rfac3 +
Lji[4][0]*rfac4 + Lji[4][1]*tfac1*rfac4 + Lji[4][2]*tfac2*rfac4 +
Lji[5][0]*rfac5 + Lji[5][1]*tfac1*rfac5 + Lji[5][2]*tfac2*rfac5
);
doublereal lambda1bar = exp(rhobar * sum);
doublereal mu0bar = std::sqrt(tbar) / (H[0] + H[1]/tbar + H[2]/tbar2 + H[3]/tbar3);
doublereal tfac5 = tfac4 * tfac1;
doublereal rfac6 = rfac5 * rfac1;
sum = (Hij[0][0] + Hij[1][0]*tfac1 + Hij[4][0]*tfac4 + Hij[5][0]*tfac5 +
Hij[0][1]*rfac1 + Hij[1][1]*tfac1*rfac1 + Hij[2][1]*tfac2*rfac1 + Hij[3][1]*tfac3*rfac1 +
Hij[0][2]*rfac2 + Hij[1][2]*tfac1*rfac2 + Hij[2][2]*tfac2*rfac2 +
Hij[0][3]*rfac3 + Hij[1][3]*tfac1*rfac3 + Hij[2][3]*tfac2*rfac3 + Hij[3][3]*tfac3*rfac3 +
Hij[0][4]*rfac4 + Hij[3][4]*tfac3*rfac4 +
Hij[1][5]*tfac1*rfac5 + Hij[3][6]*tfac3*rfac6
);
doublereal mu1bar = std::exp(rhobar * sum);
doublereal t2r2 = tbar * tbar / (rhobar * rhobar);
doublereal drhodp = 1.0 / m_waterIAPWS->dpdrho();
drhodp *= presStar / rhoStar;
doublereal xsi = rhobar * drhodp;
doublereal xsipow = std::pow(xsi, 0.4678);
doublereal rho1 = rhobar - 1.;
doublereal rho2 = rho1 * rho1;
doublereal rho4 = rho2 * rho2;
doublereal temp2 = (tbar - 1.0) * (tbar - 1.0);
/*
* beta = M / (rho * Rgas) (d (pressure) / dT) at constant rho
*
* Note for ideal gases this is equal to one.
*
* beta = delta (phi0_d() + phiR_d())
* - tau delta (phi0_dt() + phiR_dt())
*/
doublereal beta = m_waterIAPWS->coeffPresExp();
doublereal dpdT_const_rho = beta * GasConstant * dens / 18.015268;
dpdT_const_rho *= Tstar / presstar;
doublereal lambda2bar = 0.0013848 / (mu0bar * mu1bar) * t2r2 * dpdT_const_rho * dpdT_const_rho *
xsipow * sqrt(rhobar) * exp(-18.66*temp2 - rho4);
return (lambda0bar * lambda1bar + lambda2bar) * lambdastar;
}
}