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[Input] Create RedlichKwongMFTP objects from YAML definitions

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This commit is contained in:
Ray Speth 2019-02-02 22:36:44 -05:00
parent 0d1196bd46
commit 9e98aef969
7 changed files with 174 additions and 48 deletions
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1
include/cantera/base/AnyMap.h
View file

@ -64,6 +64,7 @@ public:
template<class T>
bool is() const;
bool isScalar() const;
explicit AnyValue(const std::string& value);
explicit AnyValue(const char* value);

1
include/cantera/thermo/RedlichKwongMFTP.h
View file

@ -177,6 +177,7 @@ public:
virtual void setParametersFromXML(const XML_Node& thermoNode);
virtual void setToEquilState(const doublereal* lambda_RT);
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
virtual void initThermo();
//! Retrieve a and b coefficients by looking up tabulated critical parameters
/*!

4
src/base/AnyMap.cpp
View file

@ -304,6 +304,10 @@ std::string AnyValue::type_str() const {
return demangle(type());
}
bool AnyValue::isScalar() const {
return is<double>() || is<long int>() || is<std::string>() || is<bool>();
}
AnyValue::AnyValue(const std::string& value) : m_value(new boost::any{value}) {}
AnyValue::AnyValue(const char* value) : m_value(new boost::any{std::string(value)}) {}

147
src/thermo/RedlichKwongMFTP.cpp
View file

@ -577,74 +577,125 @@ void RedlichKwongMFTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
"Unknown thermo model : " + model);
}
// Reset any coefficients which may have been set using values from
// 'critProperties.xml' as part of non-XML initialization, so that
// off-diagonal elements can be correctly initialized
a_coeff_vec.data().assign(a_coeff_vec.data().size(), NAN);
// Go get all of the coefficients and factors in the
// activityCoefficients XML block
if (thermoNode.hasChild("activityCoefficients")) {
XML_Node& acNode = thermoNode.child("activityCoefficients");
// Count the number of species with parameters provided in the
// input file:
size_t nParams = 0;
// Loop through the children and read out fluid parameters. Process
// all the pureFluidParameters, first:
for (size_t i = 0; i < acNode.nChildren(); i++) {
XML_Node& xmlACChild = acNode.child(i);
if (caseInsensitiveEquals(xmlACChild.name(), "purefluidparameters")) {
readXMLPureFluid(xmlACChild);
nParams += 1;
}
}
// If any species exist which have undefined pureFluidParameters,
// search the database in 'critProperties.xml' to find critical
// temperature and pressure to calculate a and b.
// Loop through all species in the CTI file
size_t iSpecies = 0;
for (size_t i = 0; i < m_kk; i++) {
string iName = speciesName(i);
// Get the index of the species
iSpecies = speciesIndex(iName);
// Check if a and b are already populated (only the diagonal elements of a).
size_t counter = iSpecies + m_kk * iSpecies;
// If not, then search the database:
if (isnan(a_coeff_vec(0, counter))) {
vector<double> coeffArray;
// Search the database for the species name and calculate
// coefficients a and b, from critical properties:
// coeffArray[0] = a0, coeffArray[1] = b;
coeffArray = getCoeff(iName);
// Check if species was found in the database of critical properties,
// and assign the results
if (!isnan(coeffArray[0])) {
//Assuming no temperature dependence (i,e a1 = 0)
setSpeciesCoeffs(iName, coeffArray[0], 0.0, coeffArray[1]);
}
}
}
// Loop back through the "activityCoefficients" children and process the
// crossFluidParameters in the XML tree:
for (size_t i = 0; i < acNode.nChildren(); i++) {
XML_Node& xmlACChild = acNode.child(i);
if (caseInsensitiveEquals(xmlACChild.name(), "crossfluidparameters")) {
if (caseInsensitiveEquals(xmlACChild.name(), "purefluidparameters")) {
readXMLPureFluid(xmlACChild);
} else if (caseInsensitiveEquals(xmlACChild.name(), "crossfluidparameters")) {
readXMLCrossFluid(xmlACChild);
}
}
}
// If any species exist which have undefined pureFluidParameters,
// search the database in 'critProperties.xml' to find critical
// temperature and pressure to calculate a and b.
// Loop through all species in the CTI file
size_t iSpecies = 0;
for (size_t i = 0; i < m_kk; i++) {
string iName = speciesName(i);
// Get the index of the species
iSpecies = speciesIndex(iName);
// Check if a and b are already populated (only the diagonal elements of a).
size_t counter = iSpecies + m_kk * iSpecies;
// If not, then search the database:
if (isnan(a_coeff_vec(0, counter))) {
vector<double> coeffArray;
// Search the database for the species name and calculate
// coefficients a and b, from critical properties:
// coeffArray[0] = a0, coeffArray[1] = b;
coeffArray = getCoeff(iName);
// Check if species was found in the database of critical properties,
// and assign the results
if (!isnan(coeffArray[0])) {
//Assuming no temperature dependence (i,e a1 = 0)
setSpeciesCoeffs(iName, coeffArray[0], 0.0, coeffArray[1]);
}
}
}
}
MixtureFugacityTP::initThermoXML(phaseNode, id);
}
void RedlichKwongMFTP::initThermo()
{
for (auto& item : m_species) {
// Read a and b coefficients from species 'input' information (i.e. as
// specified in a YAML input file)
if (item.second->input.hasKey("equation-of-state")) {
auto eos = item.second->input["equation-of-state"].as<AnyMap>();
if (eos.getString("model", "") != "Redlich-Kwong") {
throw CanteraError("RedlichKwongMFTP::initThermo",
"Expected species equation of state to be 'Redlich-Kwong', "
"but got '{}' instead", eos.getString("model", ""));
}
double a0 = 0, a1 = 0;
if (eos["a"].isScalar()) {
a0 = eos.convert("a", "Pa*m^6/kmol^2*K^0.5");
} else {
auto avec = eos["a"].asVector<AnyValue>(2);
a0 = eos.units().convert(avec[0], "Pa*m^6/kmol^2*K^0.5");
a1 = eos.units().convert(avec[1], "Pa*m^6/kmol^2/K^0.5");
}
double b = eos.convert("b", "m^3/kmol");
setSpeciesCoeffs(item.first, a0, a1, b);
if (eos.hasKey("binary-a")) {
AnyMap& binary_a = eos["binary-a"].as<AnyMap>();
const UnitSystem& units = binary_a.units();
for (auto& item2 : binary_a) {
double a0 = 0, a1 = 0;
if (item2.second.isScalar()) {
a0 = units.convert(item2.second, "Pa*m^6/kmol^2*K^0.5");
} else {
auto avec = item2.second.asVector<AnyValue>(2);
a0 = units.convert(avec[0], "Pa*m^6/kmol^2*K^0.5");
a1 = units.convert(avec[1], "Pa*m^6/kmol^2/K^0.5");
}
setBinaryCoeffs(item.first, item2.first, a0, a1);
}
}
} else {
// Check if a and b are already populated for this species (only the
// diagonal elements of a). If not, then search 'critProperties.xml'
// to find critical temperature and pressure to calculate a and b.
size_t k = speciesIndex(item.first);
if (isnan(a_coeff_vec(0, k + m_kk * k))) {
// coeffs[0] = a0, coeffs[1] = b;
vector<double> coeffs = getCoeff(item.first);
// Check if species was found in the database of critical
// properties, and assign the results
if (!isnan(coeffs[0])) {
// Assuming no temperature dependence (i.e. a1 = 0)
setSpeciesCoeffs(item.first, coeffs[0], 0.0, coeffs[1]);
}
}
}
}
}
vector<double> RedlichKwongMFTP::getCoeff(const std::string& iName)
{
vector_fp spCoeff{NAN, NAN};

1
src/thermo/ThermoFactory.cpp
View file

@ -81,6 +81,7 @@ ThermoFactory::ThermoFactory()
reg("Redlich-Kister", []() { return new RedlichKisterVPSSTP(); });
reg("RedlichKwong", []() { return new RedlichKwongMFTP(); });
m_synonyms["RedlichKwongMFTP"] = "RedlichKwong";
m_synonyms["Redlich-Kwong"] = "RedlichKwong";
reg("MaskellSolidSolnPhase", []() { return new MaskellSolidSolnPhase(); });
m_synonyms["Maskell-solid-solution"] = "MaskellSolidSolnPhase";
reg("PureLiquidWater", []() { return new WaterSSTP(); });

55
test/data/thermo-models.yaml
View file

@ -169,6 +169,12 @@ phases:
A_Debye: variable
interactions: *hmw-ineractions
- name: CO2-RK
species: [{rk-species: [CO2, H2O, H2]}]
thermo: Redlich-Kwong
state: {T: 300, P: 200 atm, mole-fractions: {CO2: 0.9998, H2O: 0.0002}}
species:
- name: NaCl(s)
composition: {Na: 1, Cl: 1}
@ -428,6 +434,55 @@ gas-species:
- [3.28253784, 0.00148308754, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
-1088.45772, 5.45323129]
rk-species:
- name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
-917.935173, 0.683010238]
- [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
-950.158922, -3.20502331]
equation-of-state:
model: Redlich-Kwong
units: {length: cm, pressure: bar, quantity: mol}
a: [3.0e+08, -3.30e+06]
b: 31.0
- name: H2O
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [4.19864056, -0.0020364341, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
-30293.7267, -0.849032208]
- [3.03399249, 0.00217691804, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
-30004.2971, 4.9667701]
equation-of-state:
model: Redlich-Kwong
a: [1.7458e+08 bar*cm^6/mol^2*K^0.5, -8.0e+04 bar*cm^6/mol^2*K^-0.5]
b: 18.18 cm^3/mol
binary-a:
H2: [4 bar*cm^6/mol^2*K^0.5, 40 bar*cm^6/mol^2*K^-0.5]
CO2: 7.897e7 bar*cm^6/mol^2*K^0.5
- name: CO2
composition: {C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [2.35677352, 0.00898459677, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
-48371.9697, 9.90105222]
- [3.85746029, 0.00441437026, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
-48759.166, 2.27163806]
equation-of-state:
model: Redlich-Kwong
units: {length: cm, pressure: bar, quantity: mol}
a: [7.54e7, -4.13e4]
b: 27.80
HMW-species:
- name: H2O(L)

13
test/thermo/thermoFromYaml.cpp
View file

@ -311,3 +311,16 @@ TEST(ThermoFromYaml, HMWSoln_HKFT)
EXPECT_NEAR(acoeff[k], acoeffRef[k], 2e-8);
}
}
TEST(ThermoFromYaml, RedlichKwong_CO2)
{
auto thermo = newThermo("thermo-models.yaml", "CO2-RK");
EXPECT_NEAR(thermo->density(), 892.420938853, 1e-8);
EXPECT_NEAR(thermo->enthalpy_mass(), -9199743.7500511, 1e-6);
EXPECT_NEAR(thermo->cp_mass(), 2219.899777820, 1e-8);
thermo->setState_TPX(350, 180*OneAtm, "CO2:0.6, H2O:0.02, H2:0.38");
EXPECT_NEAR(thermo->density(), 181.567887542, 1e-8);
EXPECT_NEAR(thermo->enthalpy_mass(), -8872890.9496462, 1e-6);
EXPECT_NEAR(thermo->cp_mass(), 3358.439021094, 1e-8);
}