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[Thermo] Allow instantiation of RedlichKwongMFTP without XML

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This also adds the first test which instantiates a RedlichKwongMFTP object, and
removes some unused member variables and private methods from the class.
This commit is contained in:
Ray Speth 2017-02-05 15:51:24 -05:00
parent 507a3a9985
commit 19c17d149b
3 changed files with 151 additions and 159 deletions
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48
include/cantera/thermo/RedlichKwongMFTP.h
View file

@ -191,6 +191,40 @@ public:
virtual void setToEquilState(const doublereal* lambda_RT);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
//! Set the pure fluid interaction parameters for a species
/*!
* The "a" parameter for species *i* in the Redlich-Kwong model is assumed
* to be a linear function of temperature:
* \f[ a = a_0 + a_1 T \f]
*
* @param species Name of the species
* @param a0 constant term in the expression for the "a" parameter
* of the specified species [Pa-m^6/kmol^2]
* @param a1 temperature-proportional term in the expression for the
* "a" parameter of the specified species [Pa-m^6/kmol^2/K]
* @param b "b" parameter in the Redlich-Kwong model [m^3/kmol]
*/
void setSpeciesCoeffs(const std::string& species, double a0, double a1,
double b);
//! Set values for the interaction parameter between two species
/*!
* The "a" parameter for interactions between species *i* and *j* is
* assumed by default to be computed as:
* \f[ a_{ij} = \sqrt(a_{i,0} a_{j,0}) + \sqrt(a_{i,1} a_{j,1}) T \f]
*
* This function overrides the defaults with the specified parameters:
* \f[ a_{ij} = a_{ij,0} + a_{ij,1} T \f]
*
* @param species_i Name of one species
* @param species_j Name of the other species
* @param a0 constant term in the "a" expression [Pa-m^6/kmol^2]
* @param a1 temperature-proportional term in the "a" expression
* [Pa-m^6/kmol^2/K]
*/
void setBinaryCoeffs(const std::string& species_i,
const std::string& species_j, double a0, double a1);
private:
//! Read the pure species RedlichKwong input parameters
/*!
@ -198,9 +232,6 @@ private:
*/
void readXMLPureFluid(XML_Node& pureFluidParam);
//! Apply mixing rules for a coefficients
void applyStandardMixingRules();
//! Read the cross species RedlichKwong input parameters
/*!
* @param pureFluidParam XML_Node for the cross fluid parameters
@ -271,13 +302,6 @@ public:
doublereal Vroot[3]) const;
protected:
//! boolean indicating whether standard mixing rules are applied
/*!
* - 1 = Yes, there are standard cross terms in the a coefficient matrices.
* - 0 = No, there are nonstandard cross terms in the a coefficient matrices.
*/
int m_standardMixingRules;
//! Form of the temperature parameterization
/*!
* - 0 = There is no temperature parameterization of a or b
@ -302,10 +326,6 @@ protected:
Array2D a_coeff_vec;
vector_fp m_pc_Species;
vector_fp m_tc_Species;
vector_fp m_vc_Species;
int NSolns_;
doublereal Vroot_[3];

231
src/thermo/RedlichKwongMFTP.cpp
View file

@ -22,7 +22,6 @@ const doublereal RedlichKwongMFTP::omega_b = 8.66403499650E-02;
const doublereal RedlichKwongMFTP::omega_vc = 3.33333333333333E-01;
RedlichKwongMFTP::RedlichKwongMFTP() :
m_standardMixingRules(0),
m_formTempParam(0),
m_b_current(0.0),
m_a_current(0.0),
@ -34,7 +33,6 @@ RedlichKwongMFTP::RedlichKwongMFTP() :
}
RedlichKwongMFTP::RedlichKwongMFTP(const std::string& infile, const std::string& id_) :
m_standardMixingRules(0),
m_formTempParam(0),
m_b_current(0.0),
m_a_current(0.0),
@ -47,7 +45,6 @@ RedlichKwongMFTP::RedlichKwongMFTP(const std::string& infile, const std::string&
}
RedlichKwongMFTP::RedlichKwongMFTP(XML_Node& phaseRefRoot, const std::string& id_) :
m_standardMixingRules(0),
m_formTempParam(0),
m_b_current(0.0),
m_a_current(0.0),
@ -60,7 +57,6 @@ RedlichKwongMFTP::RedlichKwongMFTP(XML_Node& phaseRefRoot, const std::string& id
}
RedlichKwongMFTP::RedlichKwongMFTP(const RedlichKwongMFTP& b) :
m_standardMixingRules(0),
m_formTempParam(0),
m_b_current(0.0),
m_a_current(0.0),
@ -79,7 +75,6 @@ RedlichKwongMFTP& RedlichKwongMFTP::operator=(const RedlichKwongMFTP& b)
MixtureFugacityTP::operator=(b);
// However, we have to handle data that we own.
m_standardMixingRules = b.m_standardMixingRules;
m_formTempParam = b.m_formTempParam;
m_b_current = b.m_b_current;
m_a_current = b.m_a_current;
@ -87,9 +82,6 @@ RedlichKwongMFTP& RedlichKwongMFTP::operator=(const RedlichKwongMFTP& b)
b_vec_Curr_ = b.b_vec_Curr_;
a_coeff_vec = b.a_coeff_vec;
m_pc_Species = b.m_pc_Species;
m_tc_Species = b.m_tc_Species;
m_vc_Species = b.m_vc_Species;
NSolns_ = b.NSolns_;
Vroot_[0] = b.Vroot_[0];
Vroot_[1] = b.Vroot_[1];
@ -116,6 +108,63 @@ int RedlichKwongMFTP::eosType() const
return cRedlichKwongMFTP;
}
void RedlichKwongMFTP::setSpeciesCoeffs(const std::string& species,
double a0, double a1, double b)
{
size_t k = speciesIndex(species);
if (k == npos) {
throw CanteraError("RedlichKwongMFTP::setSpeciesCoeffs",
"Unknown species '{}'.", species);
}
if (a1 != 0.0) {
m_formTempParam = 1; // expression is temperature-dependent
}
size_t counter = k + m_kk * k;
a_coeff_vec(0, counter) = a0;
a_coeff_vec(1, counter) = a1;
// standard mixing rule for cross-species interaction term
for (size_t j = 0; j < m_kk; j++) {
if (k == j) {
continue;
}
double a0kj = sqrt(a_coeff_vec(0, j + m_kk * j) * a0);
double a1kj = sqrt(a_coeff_vec(1, j + m_kk * j) * a1);
if (a_coeff_vec(0, j + m_kk * k) == 0) {
a_coeff_vec(0, j + m_kk * k) = a0kj;
a_coeff_vec(1, j + m_kk * k) = a1kj;
a_coeff_vec(0, k + m_kk * j) = a0kj;
a_coeff_vec(1, k + m_kk * j) = a1kj;
}
}
b_vec_Curr_[k] = b;
}
void RedlichKwongMFTP::setBinaryCoeffs(const std::string& species_i,
const std::string& species_j, double a0, double a1)
{
size_t ki = speciesIndex(species_i);
if (ki == npos) {
throw CanteraError("RedlichKwongMFTP::setBinaryCoeffs",
"Unknown species '{}'.", species_i);
}
size_t kj = speciesIndex(species_j);
if (kj == npos) {
throw CanteraError("RedlichKwongMFTP::setBinaryCoeffs",
"Unknown species '{}'.", species_j);
}
if (a1 != 0.0) {
m_formTempParam = 1; // expression is temperature-dependent
}
size_t counter1 = ki + m_kk * kj;
size_t counter2 = kj + m_kk * ki;
a_coeff_vec(0, counter1) = a_coeff_vec(0, counter2) = a0;
a_coeff_vec(1, counter1) = a_coeff_vec(1, counter2) = a1;
}
// ------------Molar Thermodynamic Properties -------------------------
doublereal RedlichKwongMFTP::enthalpy_mole() const
@ -554,10 +603,6 @@ bool RedlichKwongMFTP::addSpecies(shared_ptr<Species> spec)
a_coeff_vec.resize(2, m_kk * m_kk, 0.0);
m_pc_Species.push_back(0.0);
m_tc_Species.push_back(0.0);
m_vc_Species.push_back(0.0);
m_pp.push_back(0.0);
m_tmpV.push_back(0.0);
m_partialMolarVolumes.push_back(0.0);
@ -568,201 +613,101 @@ bool RedlichKwongMFTP::addSpecies(shared_ptr<Species> spec)
void RedlichKwongMFTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
// Check the model parameter for the Redlich-Kwong equation of state
// two are allowed
// RedlichKwong mixture of species, each of which are RK fluids
// RedlichKwongMFTP mixture of species with cross term coefficients
if (phaseNode.hasChild("thermo")) {
XML_Node& thermoNode = phaseNode.child("thermo");
std::string model = thermoNode["model"];
if (model == "RedlichKwong") {
m_standardMixingRules = 1;
} else if (model == "RedlichKwongMFTP") {
m_standardMixingRules = 0;
} else {
if (model != "RedlichKwong" && model != "RedlichKwongMFTP") {
throw CanteraError("RedlichKwongMFTP::initThermoXML",
"Unknown thermo model : " + model);
}
// Go get all of the coefficients and factors in the
// activityCoefficients XML block
XML_Node* acNodePtr = 0;
if (thermoNode.hasChild("activityCoefficients")) {
XML_Node& acNode = thermoNode.child("activityCoefficients");
acNodePtr = &acNode;
size_t nC = acNode.nChildren();
// Loop through the children getting multiple instances of
// parameters
for (size_t i = 0; i < nC; i++) {
XML_Node& xmlACChild = acNodePtr->child(i);
for (size_t i = 0; i < acNode.nChildren(); i++) {
XML_Node& xmlACChild = acNode.child(i);
if (ba::iequals(xmlACChild.name(), "purefluidparameters")) {
readXMLPureFluid(xmlACChild);
}
}
if (m_standardMixingRules == 1) {
applyStandardMixingRules();
}
// Loop through the children getting multiple instances of
// parameters
for (size_t i = 0; i < nC; i++) {
XML_Node& xmlACChild = acNodePtr->child(i);
if (ba::iequals(xmlACChild.name(), "crossfluidparameters")) {
} else if (ba::iequals(xmlACChild.name(), "crossfluidparameters")) {
readXMLCrossFluid(xmlACChild);
}
}
}
}
for (size_t i = 0; i < m_kk; i++) {
double a0coeff = a_coeff_vec(0, i*m_kk + i);
double aTcoeff = a_coeff_vec(1, i*m_kk + i);
double ai = a0coeff + aTcoeff * 500.;
double bi = b_vec_Curr_[i];
calcCriticalConditions(ai, bi, a0coeff, aTcoeff, m_pc_Species[i], m_tc_Species[i], m_vc_Species[i]);
}
MixtureFugacityTP::initThermoXML(phaseNode, id);
}
void RedlichKwongMFTP::readXMLPureFluid(XML_Node& pureFluidParam)
{
vector_fp vParams;
string xname = pureFluidParam.name();
if (xname != "pureFluidParameters") {
throw CanteraError("RedlichKwongMFTP::readXMLPureFluid",
"Incorrect name for processing this routine: " + xname);
}
// Read the species. Find the index of the species in the current phase.
// It's not an error to not find the species
string iName = pureFluidParam.attrib("species");
if (iName == "") {
throw CanteraError("RedlichKwongMFTP::readXMLPureFluid", "no species attribute");
}
size_t iSpecies = speciesIndex(iName);
if (iSpecies == npos) {
return;
}
size_t counter = iSpecies + m_kk * iSpecies;
size_t nParamsExpected, nParamsFound;
size_t num = pureFluidParam.nChildren();
for (size_t iChild = 0; iChild < num; iChild++) {
double a0 = 0.0;
double a1 = 0.0;
double b = 0.0;
for (size_t iChild = 0; iChild < pureFluidParam.nChildren(); iChild++) {
XML_Node& xmlChild = pureFluidParam.child(iChild);
string nodeName = ba::to_lower_copy(xmlChild.name());
if (nodeName == "a_coeff") {
vector_fp vParams;
string iModel = ba::to_lower_copy(xmlChild.attrib("model"));
if (iModel == "constant") {
nParamsExpected = 1;
} else if (iModel == "linear_a") {
nParamsExpected = 2;
if (m_formTempParam == 0) {
m_formTempParam = 1;
}
} else {
throw CanteraError("RedlichKwongMFTP::readXMLPureFluid", "unknown model");
}
getFloatArray(xmlChild, vParams, true, "Pascal-m6/kmol2", "a_coeff");
nParamsFound = vParams.size();
if (nParamsFound != nParamsExpected) {
throw CanteraError("RedlichKwongMFTP::readXMLPureFluid(for a_coeff" + iName + ")",
"wrong number of params found");
if (iModel == "constant" && vParams.size() == 1) {
a0 = vParams[0];
a1 = 0;
} else if (iModel == "linear_a" && vParams.size() == 2) {
a0 = vParams[0];
a1 = vParams[1];
} else {
throw CanteraError("RedlichKwongMFTP::readXMLPureFluid",
"unknown model or incorrect number of parameters");
}
for (size_t i = 0; i < nParamsFound; i++) {
a_coeff_vec(i, counter) = vParams[i];
}
} else if (nodeName == "b_coeff") {
getFloatArray(xmlChild, vParams, true, "m3/kmol", "b_coeff");
nParamsFound = vParams.size();
if (nParamsFound != 1) {
throw CanteraError("RedlichKwongMFTP::readXMLPureFluid(for b_coeff" + iName + ")",
"wrong number of params found");
}
b_vec_Curr_[iSpecies] = vParams[0];
}
}
}
void RedlichKwongMFTP::applyStandardMixingRules()
{
int nParam = 2;
for (size_t i = 0; i < m_kk; i++) {
size_t icounter = i + m_kk * i;
for (size_t j = 0; j < m_kk; j++) {
if (i != j) {
size_t counter = i + m_kk * j;
size_t jcounter = j + m_kk * j;
for (int n = 0; n < nParam; n++) {
a_coeff_vec(n, counter) = sqrt(a_coeff_vec(n, icounter) * a_coeff_vec(n, jcounter));
}
}
b = getFloatCurrent(xmlChild, "toSI");
}
}
setSpeciesCoeffs(pureFluidParam.attrib("species"), a0, a1, b);
}
void RedlichKwongMFTP::readXMLCrossFluid(XML_Node& CrossFluidParam)
{
vector_fp vParams;
string xname = CrossFluidParam.name();
if (xname != "crossFluidParameters") {
throw CanteraError("RedlichKwongMFTP::readXMLCrossFluid",
"Incorrect name for processing this routine: " + xname);
}
// Read the species. Find the index of the species in the current phase.
// It's not an error to not find the species
string iName = CrossFluidParam.attrib("species1");
if (iName == "") {
throw CanteraError("RedlichKwongMFTP::readXMLCrossFluid", "no species1 attribute");
}
size_t iSpecies = speciesIndex(iName);
if (iSpecies == npos) {
return;
}
string jName = CrossFluidParam.attrib("species2");
if (iName == "") {
throw CanteraError("RedlichKwongMFTP::readXMLCrossFluid", "no species2 attribute");
}
size_t jSpecies = speciesIndex(jName);
if (jSpecies == npos) {
return;
}
size_t counter = iSpecies + m_kk * jSpecies;
size_t counter0 = jSpecies + m_kk * iSpecies;
size_t nParamsExpected, nParamsFound;
size_t num = CrossFluidParam.nChildren();
for (size_t iChild = 0; iChild < num; iChild++) {
XML_Node& xmlChild = CrossFluidParam.child(iChild);
string nodeName = ba::to_lower_copy(xmlChild.name());
if (nodeName == "a_coeff") {
string iModel = ba::to_lower_copy(xmlChild.attrib("model"));
if (iModel == "constant") {
nParamsExpected = 1;
} else if (iModel == "linear_a") {
nParamsExpected = 2;
if (m_formTempParam == 0) {
m_formTempParam = 1;
}
} else {
throw CanteraError("RedlichKwongMFTP::readXMLCrossFluid", "unknown model");
}
vector_fp vParams;
getFloatArray(xmlChild, vParams, true, "Pascal-m6/kmol2", "a_coeff");
nParamsFound = vParams.size();
if (nParamsFound != nParamsExpected) {
throw CanteraError("RedlichKwongMFTP::readXMLCrossFluid(for a_coeff" + iName + ")",
"wrong number of params found");
}
for (size_t i = 0; i < nParamsFound; i++) {
a_coeff_vec(i, counter) = vParams[i];
a_coeff_vec(i, counter0) = vParams[i];
string iModel = ba::to_lower_copy(xmlChild.attrib("model"));
if (iModel == "constant" && vParams.size() == 1) {
setBinaryCoeffs(iName, jName, vParams[0], 0.0);
} else if (iModel == "linear_a") {
setBinaryCoeffs(iName, jName, vParams[0], vParams[1]);
} else {
throw CanteraError("RedlichKwongMFTP::readXMLCrossFluid",
"unknown model ({}) or wrong number of parameters ({})",
iModel, vParams.size());
}
}
}

31
test/thermo/phaseConstructors.cpp
View file

@ -3,6 +3,7 @@
#include "cantera/thermo/FixedChemPotSSTP.h"
#include "cantera/thermo/PureFluidPhase.h"
#include "cantera/thermo/WaterSSTP.h"
#include "cantera/thermo/RedlichKwongMFTP.h"
#include "cantera/thermo/NasaPoly2.h"
#include "cantera/thermo/ShomatePoly.h"
#include "cantera/thermo/IdealGasPhase.h"
@ -114,15 +115,15 @@ public:
sO2->thermo.reset(new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs));
sOH->thermo.reset(new NasaPoly2(200, 3500, 101325, oh_nasa_coeffs));
sCO->thermo.reset(new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs));
sCO2->thermo.reset(new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs));
sCO2->thermo.reset(new ShomatePoly2(200, 3500, 101325, co2_shomate_coeffs));
}
IdealGasPhase p;
shared_ptr<Species> sH2O, sH2, sO2, sOH, sCO, sCO2;
};
TEST_F(ConstructFromScratch, AddElements)
{
IdealGasPhase p;
p.addElement("H");
p.addElement("O");
ASSERT_EQ((size_t) 2, p.nElements());
@ -132,6 +133,7 @@ TEST_F(ConstructFromScratch, AddElements)
TEST_F(ConstructFromScratch, AddSpeciesDefaultBehavior)
{
IdealGasPhase p;
p.addElement("H");
p.addElement("O");
p.addSpecies(sH2O);
@ -151,6 +153,7 @@ TEST_F(ConstructFromScratch, AddSpeciesDefaultBehavior)
TEST_F(ConstructFromScratch, ignoreUndefinedElements)
{
IdealGasPhase p;
p.addElement("H");
p.addElement("O");
p.ignoreUndefinedElements();
@ -168,6 +171,7 @@ TEST_F(ConstructFromScratch, ignoreUndefinedElements)
TEST_F(ConstructFromScratch, addUndefinedElements)
{
IdealGasPhase p;
p.addElement("H");
p.addElement("O");
p.addUndefinedElements();
@ -187,6 +191,29 @@ TEST_F(ConstructFromScratch, addUndefinedElements)
ASSERT_DOUBLE_EQ(0.5, p.massFraction("CO2"));
}
TEST_F(ConstructFromScratch, RedlichKwongMFTP)
{
RedlichKwongMFTP p;
p.addUndefinedElements();
p.addSpecies(sCO2);
p.addSpecies(sH2O);
p.addSpecies(sH2);
double fa = toSI("bar-cm6/mol2");
double fb = toSI("cm3/mol");
p.setBinaryCoeffs("H2", "H2O", 4 * fa, 40 * fa);
p.setSpeciesCoeffs("CO2", 7.54e7 * fa, -4.13e4 * fa, 27.80 * fb);
p.setBinaryCoeffs("CO2", "H2O", 7.897e7 * fa, 0.0);
p.setSpeciesCoeffs("H2O", 1.7458e8 * fa, -8e4 * fa, 18.18 * fb);
p.setSpeciesCoeffs("H2", 30e7 * fa, -330e4 * fa, 31 * fb);
p.initThermo();
p.setMoleFractionsByName("CO2:0.9998, H2O:0.0002");
p.setState_TP(300, 200 * OneAtm);
EXPECT_NEAR(p.pressure(), 200 * OneAtm, 1e-5);
// Arbitrary regression test values
EXPECT_NEAR(p.density(), 892.421, 2e-3);
EXPECT_NEAR(p.enthalpy_mole(), -404848642.3797, 1e-3);
}
TEST(PureFluidFromScratch, CarbonDioxide)
{
PureFluidPhase p;