TEST(LatticeSolidPhase, fromScratch)
{
auto base = make_shared<StoichSubstance>();
base->setName("Li7Si3(S)");
base->setDensity(1390.0);
auto sLi7Si3 = make_shomate2_species("Li7Si3(S)", "Li:7 Si:3", li7si3_shomate_coeffs);
base->addSpecies(sLi7Si3);
base->initThermo();
auto interstital = make_shared<LatticePhase>();
interstital->setName("Li7Si3_Interstitial");
auto sLii = make_const_cp_species("Li(i)", "Li:1", 298.15, 0, 2e4, 2e4);
auto sVac = make_const_cp_species("V(i)", "", 298.15, 8.98e4, 0, 0);
sLii->extra["molar_volume"] = 0.2;
interstital->setSiteDensity(10.46344);
interstital->addSpecies(sLii);
interstital->addSpecies(sVac);
interstital->initThermo();
interstital->setMoleFractionsByName("Li(i):0.01 V(i):0.99");
LatticeSolidPhase p;
p.addLattice(base);
p.addLattice(interstital);
p.setLatticeStoichiometry(parseCompString("Li7Si3(S):1.0 Li7Si3_Interstitial:1.0"));
p.initThermo();
p.setState_TP(725, 10 * OneAtm);
// Regression test based on modified version of Li7Si3_ls.xml
EXPECT_NEAR(p.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(p.nSpecies());
vector_fp vol(p.nSpecies());
p.getChemPotentials(mu.data());
p.getPartialMolarVolumes(vol.data());
for (size_t k = 0; k < p.nSpecies(); k++) {
EXPECT_NEAR(mu[k], mu_ref[k], 1e-7*fabs(mu_ref[k]));
EXPECT_NEAR(vol[k], vol_ref[k], 1e-7);
}
}
//====================================================================================================================
FixedChemPotSSTP::FixedChemPotSSTP(std::string Ename, doublereal val) :
SingleSpeciesTP(),
chemPot_(0.0)
{
std::string pname = Ename + "Fixed";
setID(pname);
setName(pname);
setNDim(3);
addUniqueElement(Ename, -12345.);
freezeElements();
vector_fp ecomp(nElements(), 0.0);
ecomp[0] = 1.0;
double chrg = 0.0;
SpeciesThermo* spth = new SimpleThermo();
setSpeciesThermo(spth);
addUniqueSpecies(pname, &ecomp[0], chrg, 0.0);
double c[4];
c[0] = 298.15;
c[1] = val;
c[2] = 0.0;
c[3] = 0.0;
m_spthermo->install(pname, 0, SIMPLE, c, 0.0, 1.0E30, OneAtm);
freezeSpecies();
initThermo();
m_p0 = OneAtm;
m_tlast = 298.15;
setChemicalPotential(val);
// Create an XML_Node entry for this species
XML_Node* s = new XML_Node("species", 0);
s->addAttribute("name", pname);
std::string aaS = Ename + ":1";
s->addChild("atomArray", aaS);
XML_Node& tt = s->addChild("thermo");
XML_Node& ss = tt.addChild("Simple");
ss.addAttribute("Pref", "1 bar");
ss.addAttribute("Tmax", "5000.");
ss.addAttribute("Tmin", "100.");
ss.addChild("t0", "298.15");
ss.addChild("cp0", "0.0");
std::string sval = fp2str(val);
ss.addChild("h", sval);
ss.addChild("s", "0.0");
saveSpeciesData(0, s);
delete s;
s = 0;
}
PDSS_Water::PDSS_Water(VPStandardStateTP* tp, int spindex,
const XML_Node& speciesNode,
const XML_Node& phaseRoot, bool spInstalled) :
PDSS(tp, spindex),
m_waterProps(&m_sub),
m_dens(1000.0),
m_iState(WATER_LIQUID),
EW_Offset(0.0),
SW_Offset(0.0),
m_verbose(0),
m_allowGasPhase(false)
{
m_pdssType = cPDSS_WATER;
std::string id= "";
constructPDSSXML(tp, spindex, phaseRoot, id);
initThermo();
m_spthermo = 0;
m_minTemp = 200.;
m_maxTemp = 10000.;
}
TEST(IonsFromNeutralConstructor, fromScratch)
{
auto neutral = make_shared<MargulesVPSSTP>();
auto sKCl = make_shomate_species("KCl(L)", "K:1 Cl:1", kcl_shomate_coeffs);
neutral->addSpecies(sKCl);
std::unique_ptr<PDSS_ConstVol> ssKCl(new PDSS_ConstVol());
ssKCl->setMolarVolume(0.03757);
neutral->installPDSS(0, std::move(ssKCl));
neutral->initThermo();
IonsFromNeutralVPSSTP p;
p.setNeutralMoleculePhase(neutral);
auto sKp = make_shared<Species>("K+", parseCompString("K:1"), 1);
auto sClm = make_shared<Species>("Cl-", parseCompString("Cl:1"), -1);
sClm->extra["special_species"] = true;
p.addSpecies(sKp);
p.addSpecies(sClm);
std::unique_ptr<PDSS_IonsFromNeutral> ssKp(new PDSS_IonsFromNeutral());
std::unique_ptr<PDSS_IonsFromNeutral> ssClm(new PDSS_IonsFromNeutral());
ssKp->setNeutralSpeciesMultiplier("KCl(L)", 1.2);
ssClm->setNeutralSpeciesMultiplier("KCl(L)", 1.5);
ssClm->setSpecialSpecies();
p.installPDSS(0, std::move(ssKp));
p.installPDSS(1, std::move(ssClm));
p.initThermo();
ASSERT_EQ((int) p.nSpecies(), 2);
p.setState_TPX(500, 2e5, "K+:0.1, Cl-:0.1");
vector_fp mu(p.nSpecies());
p.getChemPotentials(mu.data());
// Values for regression testing only -- same as XML test
EXPECT_NEAR(p.density(), 1984.3225978174073, 1e-6);
EXPECT_NEAR(p.enthalpy_mass(), -8035317241137.971, 1e-1);
EXPECT_NEAR(mu[0], -4.66404010e+08, 1e1);
EXPECT_NEAR(mu[1], -2.88157298e+06, 1e-1);
}
FixedChemPotSSTP::FixedChemPotSSTP(const std::string& Ename, doublereal val) :
chemPot_(0.0)
{
std::string pname = Ename + "Fixed";
setID(pname);
setName(pname);
setNDim(3);
addElement(Ename);
auto sp = make_shared<Species>(pname, parseCompString(Ename + ":1.0"));
double c[4] = {298.15, val, 0.0, 0.0};
shared_ptr<SpeciesThermoInterpType> stit(
newSpeciesThermoInterpType("const_cp", 0.1, 1e30, OneAtm, c));
sp->thermo = stit;
addSpecies(sp);
initThermo();
m_p0 = OneAtm;
m_tlast = 298.15;
setChemicalPotential(val);
// Create an XML_Node entry for this species
XML_Node s("species", 0);
s.addAttribute("name", pname);
std::string aaS = Ename + ":1";
s.addChild("atomArray", aaS);
XML_Node& tt = s.addChild("thermo");
XML_Node& ss = tt.addChild("Simple");
ss.addAttribute("Pref", "1 bar");
ss.addAttribute("Tmax", "5000.");
ss.addAttribute("Tmin", "100.");
ss.addChild("t0", "298.15");
ss.addChild("cp0", "0.0");
std::string sval = fp2str(val);
ss.addChild("h", sval);
ss.addChild("s", "0.0");
saveSpeciesData(0, &s);
}
/*!
Constructor
\param parent Parent widget
\param name Object name
*/
QwtThermo::QwtThermo(QWidget *parent, const char *name):
QWidget(parent, name)
{
initThermo();
}
/*!
Constructor
\param parent Parent widget
*/
QwtThermo::QwtThermo(QWidget *parent):
QWidget(parent)
{
initThermo();
}
void WaterSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
/*
* Do initializations that don't depend on knowing the XML file
*/
initThermo();
/*
* Calculate the molecular weight. Note while there may
* be a very good calculated weight in the steam table
* class, using this weight may lead to codes exhibiting
* mass loss issues. We need to grab the elemental
* atomic weights used in the Element class and calculate
* a consistent H2O molecular weight based on that.
*/
size_t nH = elementIndex("H");
if (nH == npos) {
throw CanteraError("WaterSSTP::initThermo",
"H not an element");
}
double mw_H = atomicWeight(nH);
size_t nO = elementIndex("O");
if (nO == npos) {
throw CanteraError("WaterSSTP::initThermo",
"O not an element");
}
double mw_O = atomicWeight(nO);
m_mw = 2.0 * mw_H + mw_O;
setMolecularWeight(0,m_mw);
double one = 1.0;
setMoleFractions(&one);
/*
* Set the baseline
*/
doublereal T = 298.15;
Phase::setDensity(7.0E-8);
Phase::setTemperature(T);
doublereal presLow = 1.0E-2;
doublereal oneBar = 1.0E5;
doublereal dd = m_sub.density(T, presLow, WATER_GAS, 7.0E-8);
setDensity(dd);
setTemperature(T);
SW_Offset = 0.0;
doublereal s = entropy_mole();
s -= GasConstant * log(oneBar/presLow);
if (s != 188.835E3) {
SW_Offset = 188.835E3 - s;
}
s = entropy_mole();
s -= GasConstant * log(oneBar/presLow);
doublereal h = enthalpy_mole();
if (h != -241.826E6) {
EW_Offset = -241.826E6 - h;
}
h = enthalpy_mole();
/*
* Set the initial state of the system to 298.15 K and
* 1 bar.
*/
setTemperature(298.15);
double rho0 = m_sub.density(298.15, OneAtm, WATER_LIQUID);
setDensity(rho0);
m_waterProps.reset(new WaterProps(&m_sub));
/*
* We have to do something with the thermo function here.
*/
delete m_spthermo;
m_spthermo = 0;
/*
* Set the flag to say we are ready to calculate stuff
*/
m_ready = true;
}