research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[Input] Create LatticePhase and LatticeSolidPhase from YAML definitions

Browse source
This commit is contained in:
Ray Speth 2019-02-05 15:40:33 -05:00
parent f1937bfada
commit 088e0031fd
6 changed files with 145 additions and 48 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

2
include/cantera/thermo/LatticePhase.h
View file

@ -606,6 +606,8 @@ public:
//! Set the density of lattice sites [kmol/m^3]
void setSiteDensity(double sitedens);
virtual void initThermo();
//! Set equation of state parameter values from XML entries.
/*!
* This method is called by function importPhase() when processing a phase

42
src/thermo/LatticePhase.cpp
View file

@ -237,11 +237,26 @@ bool LatticePhase::addSpecies(shared_ptr<Species> spec)
m_g0_RT.push_back(0.0);
m_cp0_R.push_back(0.0);
m_s0_R.push_back(0.0);
if (spec->extra.hasKey("molar_volume")) {
m_speciesMolarVolume.push_back(spec->extra["molar_volume"].asDouble());
} else {
m_speciesMolarVolume.push_back(1.0 / m_site_density);
double mv = 1.0 / m_site_density;
if (spec->input.hasKey("equation-of-state")) {
auto& eos = spec->input["equation-of-state"].as<AnyMap>();
if (eos.getString("model", "") != "constant-volume") {
throw CanteraError("LatticePhase::initThermo",
"lattice model requires constant-volume species model "
"for species '{}'", spec->name);
}
if (eos.hasKey("density")) {
mv = molecularWeight(m_kk-1) / eos.convert("density", "kg/m^3");
} else if (eos.hasKey("molar-density")) {
mv = 1.0 / eos.convert("molar-density", "kmol/m^3");
} else if (eos.hasKey("molar-volume")) {
mv = eos.convert("molar-volume", "m^3/kmol");
}
} else if (spec->extra.hasKey("molar_volume")) {
// from XML
mv = spec->extra["molar_volume"].asDouble();
}
m_speciesMolarVolume.push_back(mv);
}
return added;
}
@ -249,6 +264,18 @@ bool LatticePhase::addSpecies(shared_ptr<Species> spec)
void LatticePhase::setSiteDensity(double sitedens)
{
m_site_density = sitedens;
for (size_t k = 0; k < m_kk; k++) {
if (species(k)->extra.hasKey("molar_volume")) {
continue;
} else if (species(k)->input.hasKey("equation-of-state")) {
auto& eos = species(k)->input["equation-of-state"];
if (eos.hasKey("molar-volume") || eos.hasKey("density")
|| eos.hasKey("molar-density")) {
continue;
}
}
m_speciesMolarVolume[k] = 1.0 / m_site_density;
}
}
void LatticePhase::_updateThermo() const
@ -264,6 +291,13 @@ void LatticePhase::_updateThermo() const
}
}
void LatticePhase::initThermo()
{
if (m_input.hasKey("site-density")) {
setSiteDensity(m_input.convert("site-density", "kmol/m^3"));
}
}
void LatticePhase::setParametersFromXML(const XML_Node& eosdata)
{
eosdata._require("model", "Lattice");

87
src/thermo/LatticeSolidPhase.cpp
View file

@ -288,46 +288,19 @@ void LatticeSolidPhase::getGibbs_ref(doublereal* g) const
void LatticeSolidPhase::initThermo()
{
size_t kk = 0;
size_t kstart = 0;
lkstart_.resize(m_lattice.size() + 1);
size_t loc = 0;
for (size_t n = 0; n < m_lattice.size(); n++) {
shared_ptr<ThermoPhase>& lp = m_lattice[n];
vector_fp constArr(lp->nElements());
const vector_fp& aws = lp->atomicWeights();
for (size_t es = 0; es < lp->nElements(); es++) {
addElement(lp->elementName(es), aws[es], lp->atomicNumber(es),
lp->entropyElement298(es), lp->elementType(es));
}
kstart = kk;
for (size_t k = 0; k < lp->nSpecies(); k++) {
addSpecies(lp->species(k));
kk++;
}
// Add in the lattice stoichiometry constraint
if (n > 0) {
string econ = fmt::format("LC_{}_{}", n, id());
size_t m = addElement(econ, 0.0, 0, 0.0, CT_ELEM_TYPE_LATTICERATIO);
size_t mm = nElements();
size_t nsp0 = m_lattice[0]->nSpecies();
for (size_t k = 0; k < nsp0; k++) {
m_speciesComp[k * mm + m] = -theta_[0];
}
for (size_t k = 0; k < lp->nSpecies(); k++) {
size_t ks = kstart + k;
m_speciesComp[ks * mm + m] = theta_[n];
if (m_input.hasKey("composition") && m_input.hasKey("__file__")) {
AnyMap infile = AnyMap::fromYamlFile(m_input["__file__"].asString());
auto phaseNodes = infile["phases"].asMap("name");
compositionMap composition = m_input["composition"].asMap<double>();
for (auto& item : composition) {
if (phaseNodes.count(item.first)) {
addLattice(newPhase(*phaseNodes.at(item.first), infile));
} else {
throw CanteraError("LatticeSolidPhase::initThermo",
"Could not find component phase named '{}'.", item.first);
}
}
size_t nsp = m_lattice[n]->nSpecies();
lkstart_[n] = loc;
for (size_t k = 0; k < nsp; k++) {
m_x[loc] =m_lattice[n]->moleFraction(k) / (double) m_lattice.size();
loc++;
}
lkstart_[n+1] = loc;
setLatticeStoichiometry(composition);
}
setMoleFractions(m_x.data());
@ -336,22 +309,35 @@ void LatticeSolidPhase::initThermo()
bool LatticeSolidPhase::addSpecies(shared_ptr<Species> spec)
{
bool added = ThermoPhase::addSpecies(spec);
if (added) {
m_x.push_back(0.0);
tmpV_.push_back(0.0);
}
return added;
// Species are added from component phases in addLattice()
return false;
}
void LatticeSolidPhase::addLattice(shared_ptr<ThermoPhase> lattice)
{
m_lattice.push_back(lattice);
if (lkstart_.empty()) {
lkstart_.push_back(0);
}
lkstart_.push_back(lkstart_.back() + lattice->nSpecies());
if (theta_.size() == 0) {
theta_.push_back(1.0);
} else {
theta_.push_back(0.0);
}
for (size_t k = 0; k < lattice->nSpecies(); k++) {
ThermoPhase::addSpecies(lattice->species(k));
vector_fp constArr(lattice->nElements());
const vector_fp& aws = lattice->atomicWeights();
for (size_t es = 0; es < lattice->nElements(); es++) {
addElement(lattice->elementName(es), aws[es], lattice->atomicNumber(es),
lattice->entropyElement298(es), lattice->elementType(es));
}
m_x.push_back(lattice->moleFraction(k));
tmpV_.push_back(0.0);
}
}
void LatticeSolidPhase::setLatticeStoichiometry(const compositionMap& comp)
@ -359,6 +345,19 @@ void LatticeSolidPhase::setLatticeStoichiometry(const compositionMap& comp)
for (size_t i = 0; i < m_lattice.size(); i++) {
theta_[i] = getValue(comp, m_lattice[i]->name(), 0.0);
}
// Add in the lattice stoichiometry constraint
for (size_t i = 1; i < m_lattice.size(); i++) {
string econ = fmt::format("LC_{}_{}", i, id());
size_t m = addElement(econ, 0.0, 0, 0.0, CT_ELEM_TYPE_LATTICERATIO);
size_t mm = nElements();
for (size_t k = 0; k < m_lattice[0]->nSpecies(); k++) {
m_speciesComp[k * mm + m] = -theta_[0];
}
for (size_t k = 0; k < m_lattice[i]->nSpecies(); k++) {
size_t ks = lkstart_[i] + k;
m_speciesComp[ks * mm + m] = theta_[i];
}
}
}
void LatticeSolidPhase::_updateThermo() const

2
src/thermo/ThermoFactory.cpp
View file

@ -63,7 +63,9 @@ ThermoFactory::ThermoFactory()
reg("PureFluid", []() { return new PureFluidPhase(); });
m_synonyms["pure-fluid"] = "PureFluid";
reg("LatticeSolid", []() { return new LatticeSolidPhase(); });
m_synonyms["compound-lattice"] = "LatticeSolid";
reg("Lattice", []() { return new LatticePhase(); });
m_synonyms["lattice"] = "Lattice";
reg("HMW", []() { return new HMWSoln(); });
m_synonyms["HMW-electrolyte"] = "HMW";
reg("IdealSolidSolution", []() { return new IdealSolidSolnPhase(); });

41
test/data/thermo-models.yaml
View file

@ -191,6 +191,18 @@ phases:
species: [{ISSP-species: all}]
state: {T: 500, P: 2 bar, X: {sp1: 0.1, sp2: 0.89, sp3: 0.01}}
- name: Li7Si3(s)
species: [{lattice-species: [Li7Si3(s)]}]
thermo: fixed-stoichiometry
- name: Li7Si3-interstitial
species: [{lattice-species: [Li(i), V(i)]}]
thermo: lattice
site-density: 1.046344e-2 gmol/cm^3
state: {T: 725 K, P: 10 atm, X: {Li(i): 0.01, V(i): 0.99}}
- name: Li7Si3_and_interstitials
thermo: compound-lattice
composition: {Li7Si3(s): 1.0, Li7Si3-interstitial: 1.0}
state: {T: 725 K, P: 10 atm}
species:
- name: NaCl(s)
@ -653,3 +665,32 @@ ISSP-species:
equation-of-state:
model: constant-volume
molar-volume: 0.1
lattice-species:
- name: Li7Si3(s)
composition: {Li: 7, Si: 3}
thermo:
model: Shomate
temperature-ranges: [250, 700, 2700]
data:
- [295.73961, -6.753295, -44.538551, 29.738846, -1.022387, -348.88919, 554.35647]
- [250.51429, 51.125155, -28.341244, 6.242135, 1.346861, -328.46578, 498.84106]
equation-of-state:
model: constant-volume
density: 1.39 g/cm^3
- name: Li(i)
composition: {Li: 1}
thermo:
model: constant-cp
T0: 298.15
s0: 20 J/mol/K
cp0: 20 J/mol/K
equation-of-state:
model: constant-volume
molar-volume: 0.2
- name: V(i)
composition: {}
thermo:
model: constant-cp
h0: 89.8 J/mol

19
test/thermo/thermoFromYaml.cpp
View file

@ -348,3 +348,22 @@ TEST(ThermoFromYaml, IdealSolidSolnPhase)
EXPECT_NEAR(thermo->enthalpy_mass(), -15642803.3884617, 1e-4);
EXPECT_NEAR(thermo->gibbs_mole(), -313642293.1654253, 1e-4);
}
TEST(ThermoFromYaml, Lattice)
{
auto thermo = newThermo("thermo-models.yaml", "Li7Si3_and_interstitials");
// Regression test based on modified version of Li7Si3_ls.xml
EXPECT_NEAR(thermo->enthalpy_mass(), -2077821.9295456698, 1e-6);
double mu_ref[] = {-4.62717474e+08, -4.64248485e+07, 1.16370186e+05};
double vol_ref[] = {0.09557086, 0.2, 0.09557086};
vector_fp mu(thermo->nSpecies());
vector_fp vol(thermo->nSpecies());
thermo->getChemPotentials(mu.data());
thermo->getPartialMolarVolumes(vol.data());
for (size_t k = 0; k < thermo->nSpecies(); k++) {
EXPECT_NEAR(mu[k], mu_ref[k], 1e-7*fabs(mu_ref[k]));
EXPECT_NEAR(vol[k], vol_ref[k], 1e-7);
}
}