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Implement MaskellSolidSolnPhase::getPartialMolarVolumes()

Browse source 
User VPStandardStateVP as base class and just return
the standard state molar volumes.
This commit is contained in:
Victor Brunini 2014-03-06 20:23:23 +00:00
parent b328e396b0
commit 5898bf025f
4 changed files with 52 additions and 60 deletions
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5
include/cantera/thermo/MaskellSolidSolnPhase.h
View file

@ -16,6 +16,7 @@
#include "mix_defs.h"
#include "ThermoPhase.h"
#include "VPStandardStateTP.h"
#include "ThermoFactory.h"
#include "SpeciesThermo.h"
@ -30,7 +31,7 @@ namespace Cantera
*
* @ingroup thermoprops
*/
class MaskellSolidSolnPhase : public ThermoPhase
class MaskellSolidSolnPhase : public VPStandardStateTP
{
public:
/**
@ -137,6 +138,8 @@ public:
*/
virtual void setDensity(const doublereal rho);
virtual void calcDensity();
/**
* Overwritten setMolarDensity() function is necessary because the
* density is not an independent variable.

22
src/thermo/MaskellSolidSolnPhase.cpp
View file

@ -21,7 +21,6 @@ namespace Cantera
{
//=====================================================================================================
MaskellSolidSolnPhase::MaskellSolidSolnPhase() :
ThermoPhase(),
m_Pref(OneAtm),
m_Pcurrent(OneAtm),
m_tlast(-1.0),
@ -34,7 +33,6 @@ MaskellSolidSolnPhase::MaskellSolidSolnPhase() :
}
//=====================================================================================================
MaskellSolidSolnPhase::MaskellSolidSolnPhase(const MaskellSolidSolnPhase& b) :
ThermoPhase(),
m_Pref(OneAtm),
m_Pcurrent(OneAtm),
m_tlast(-1.0),
@ -51,7 +49,7 @@ MaskellSolidSolnPhase& MaskellSolidSolnPhase::
operator=(const MaskellSolidSolnPhase& b)
{
if (this != &b) {
ThermoPhase::operator=(b);
VPStandardStateTP::operator=(b);
}
return *this;
}
@ -110,6 +108,21 @@ setDensity(const doublereal rho)
}
}
void MaskellSolidSolnPhase::
calcDensity()
{
const vector_fp & vbar = getStandardVolumes();
vector_fp moleFracs(m_kk);
Phase::getMoleFractions(&moleFracs[0]);
doublereal vtotal = 0.0;
for (size_t i = 0; i < m_kk; i++) {
vtotal += vbar[i] * moleFracs[i];
}
doublereal dd = meanMolecularWeight() / vtotal;
Phase::setDensity(dd);
}
void MaskellSolidSolnPhase::setPressure(doublereal p)
{
m_Pcurrent = p;
@ -180,6 +193,7 @@ getPartialMolarCp(doublereal* cpbar) const
void MaskellSolidSolnPhase::
getPartialMolarVolumes(doublereal* vbar) const
{
getStandardVolumes(vbar);
}
void MaskellSolidSolnPhase::
@ -254,7 +268,7 @@ void MaskellSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string
* Call the base initThermo, which handles setting the initial
* state.
*/
ThermoPhase::initThermoXML(phaseNode, id_);
VPStandardStateTP::initThermoXML(phaseNode, id_);
}
void MaskellSolidSolnPhase::_updateThermo() const

36
test/data/MaskellSolidSolnPhase_valid.xml
View file

@ -29,17 +29,12 @@
<species name="H(s)">
<atomArray> H:1 He:2 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="800." Tmin="250.0">
<floatArray size="1">
1.,
1.,
1.,
1.,
1.,
1.,
1.,
</floatArray>
</Shomate>
<const_cp Pref="1 bar" Tmax="800." Tmin="250.0">
<t0>1</t0>
<h0>0</h0>
<s0>0</s0>
<cp0>0</cp0>
</const_cp>
</thermo>
<standardState model="constant_incompressible">
<molarVolume units="m3/kmol"> 0.005 </molarVolume>
@ -49,20 +44,15 @@
<species name="He(s)">
<atomArray> H:0 He:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="800." Tmin="250.0">
<floatArray size="1">
6.94544000E+01,
6.94544000E+01,
6.94544000E+01,
6.94544000E+01,
6.94544000E+01,
6.94544000E+01,
6.94544000E+01,
</floatArray>
</Shomate>
<const_cp Pref="1 bar" Tmax="800." Tmin="250.0">
<t0>1</t0>
<h0>1000</h0>
<s0>0</s0>
<cp0>0</cp0>
</const_cp>
</thermo>
<standardState model="constant_incompressible">
<molarVolume units="m3/kmol"> 0.005 </molarVolume>
<molarVolume units="m3/kmol"> 0.01 </molarVolume>
</standardState>
</species>
</speciesData>

49
test/thermo/MaskellSolidSolnPhase_Test.cpp
View file

@ -1,6 +1,7 @@
#include "gtest/gtest.h"
#include "cantera/thermo/MaskellSolidSolnPhase.h"
#include "cantera/thermo/SimpleThermo.h"
#include "cantera/thermo/VPSSMgr_General.h"
#include "cantera/thermo/ThermoFactory.h"
#include <iostream>
@ -16,37 +17,6 @@ public:
~MaskellSolidSolnPhase_Test() { delete test_phase; }
void initializeTestPhaseWithSimpleThermo()
{
test_phase = new MaskellSolidSolnPhase();
test_phase->addElement("A", 1.);
test_phase->addElement("B", 2.);
std::vector<double> comp(2);
comp[0] = 1.;
comp[1] = 0.;
test_phase->addSpecies("A", &comp[0], 0., 1.);
comp[0] = 0.;
comp[1] = 1.;
test_phase->addSpecies("B", &comp[0], 0., 1.);
// Setup simple thermo so that the standard state enthalpy and
// gibbs free energies are always 0 so that we can just test the
// additional contribution from the Maskell model
SimpleThermo * spec_thermo = new SimpleThermo();
std::vector<double> coeffs(4);
coeffs[0] = 1;
coeffs[1] = 0;
coeffs[2] = 0;
coeffs[3] = 0;
spec_thermo->install("A", 0, 0, &coeffs[0], 0., 1000., 1.);
coeffs[1] = 1000;
spec_thermo->install("B", 1, 0, &coeffs[0], 0., 1000., 1.);
test_phase->setSpeciesThermo(spec_thermo);
test_phase->setState_TP(298., 1.);
set_r(0.5);
}
void initializeTestPhaseWithXML(const std::string & filename)
{
test_phase = newPhase(filename.c_str(), "");
@ -87,7 +57,10 @@ TEST_F(MaskellSolidSolnPhase_Test, construct_from_xml)
TEST_F(MaskellSolidSolnPhase_Test, chem_potentials)
{
initializeTestPhaseWithSimpleThermo();
const std::string valid_file("../data/MaskellSolidSolnPhase_valid.xml");
initializeTestPhaseWithXML(valid_file);
test_phase->setState_TP(298., 1.);
set_r(0.5);
MaskellSolidSolnPhase * maskell_phase = dynamic_cast<MaskellSolidSolnPhase *>(test_phase);
@ -104,4 +77,16 @@ TEST_F(MaskellSolidSolnPhase_Test, chem_potentials)
check_chemPotentials(expected_result_minus_5000);
}
TEST_F(MaskellSolidSolnPhase_Test, partialMolarVolumes)
{
const std::string valid_file("../data/MaskellSolidSolnPhase_valid.xml");
initializeTestPhaseWithXML(valid_file);
ASSERT_TRUE(dynamic_cast<MaskellSolidSolnPhase *>(test_phase) != NULL);
std::vector<double> pmv(2);
test_phase->getPartialMolarVolumes(&pmv[0]);
EXPECT_EQ(0.005, pmv[0]);
EXPECT_EQ(0.01, pmv[1]);
}
};