def calculateEquilibria(self, gmStat, setverb, T, P, x0):
# setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(setverb)
# set pressure
oc.setPressure(P)
# set temperature
oc.setTemperature(T)
# set initial molar amounts
oc.setElementMolarAmounts(x0)
#Equilibrium
if gmStat == 'Off':
oc.calculateEquilibrium(gmstat.Off)
elif gmStat == 'On':
oc.calculateEquilibrium(gmstat.On)
else:
raise ValueError(
'No suitable parameter for gmstat found: Choose from On/Off')
self.gibbs = oc.getGibbsEnergy()
self.mu = oc.getChemicalPotentials()
self.cd = oc.getConstituentsDescription()
self.mass = oc.getScalarResult('B')
phasesAtEquilibrium = oc.getPhasesAtEquilibrium()
self.pec = phasesAtEquilibrium.getPhaseElementComposition()
self.pcc = phasesAtEquilibrium.getPhaseConstituentComposition()
self.ps = phasesAtEquilibrium.getPhaseSites()
self.ma = phasesAtEquilibrium.getPhaseMolarAmounts()
def phase(self, x, **kwargs):
"""
The string name of the phase in equilibrium at the conditions.
"""
phasearray = self.eqfunc(x).Phase.sel(P=self.P, T=self.T, **kwargs)
return phasearray.values.flatten()
phasesAtEquilibrium=oc.getPhasesAtEquilibrium()
self.pec = phasesAtEquilibrium.getPhaseElementComposition()
self.pcc = phasesAtEquilibrium.getPhaseConstituentComposition()
self.ps = phasesAtEquilibrium.getPhaseSites()
self.ma = phasesAtEquilibrium.getPhaseMolarAmounts()
self.mu = oc.getChemicalPotentials()
self.cd = oc.getConstituentsDescription()
self.mass=oc.getScalarResult('B')
def eqfunc(self, x, calc_value):
# setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(self.setverb)
# set pressure
oc.setPressure(self.P)
# set temperature
oc.setTemperature(self.T)
# set initial molar amounts
oc.setElementMolarAmounts(x)
#Equilibrium
oc.calculateEquilibrium(gmstat.Off)
if calc_value == 'gibbs':
self.eq_val = oc.getGibbsEnergy()
elif calc_value == 'mu':
self.eq_val = oc.getChemicalPotentials()
elif calc_value == 'cd':
self.eq_val = oc.getConstituentsDescription()
elif calc_value == 'mass':
self.eq_val = oc.getScalarResult('B')
elif calc_value == 'pec':
self.eq_val = oc.getPhasesAtEquilibrium(
).getPhaseElementComposition()
elif calc_value == 'pcc':
self.eq_val = oc.getPhasesAtEquilibrium(
).getPhaseConstituentComposition()
elif calc_value == 'ps':
self.eq_val = oc.getPhasesAtEquilibrium().getPhaseSites()
elif calc_value == 'ma':
self.eq_val = oc.getPhasesAtEquilibrium().getPhaseMolarAmounts()
return self.eq_val
oc.setTemperature(2800)
## suspend all phases except the liquid one
oc.setPhasesStatus(('* ', ), phStat.Suspended)
oc.setPhasesStatus(('LIQUID', ), phStat.Entered)
oc.setElementMolarAmounts(x0)
# calculate equilibrium
oc.changeEquilibriumRecord('eq2')
oc.calculateEquilibrium(gmStat.Off)
# retrieving mu data
phasesAtEquilibrium = oc.getPhasesAtEquilibrium()
phaseConstituentComposition = phasesAtEquilibrium.getPhaseConstituentComposition(
)
mueq_inf = oc.getChemicalPotentials()
# calculate equilibrium with the grid-minimizer (equilibrium record = default equilibrium)
oc.changeEquilibriumRecord()
oc.calculateEquilibrium()
# retrieving mu data
phasesAtEquilibrium = oc.getPhasesAtEquilibrium()
phaseConstituentComposition = phasesAtEquilibrium.getPhaseConstituentComposition(
)
mueq = oc.getChemicalPotentials()
# Use of molarVolume class
epsilon = 0.1
molar_vol = MolarVolume_OC()
partialMolarVolumes, exactVolume, approxVolume = molar_vol.calculatePartialMolarVolume(
def getChemicalPotentials(self):
mu = oc.getChemicalPotentials()
self.__eq_val = [ mu[comp] for comp in self.__comps if comp != 'VA' ]
return self.__eq_val