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 calculatePartialMolarVolume(self,elementMolarAmounts,endmemberMassDensityLaws, epsilon, constituentToEndmembersConverter=None):
#print(elementMolarAmounts, epsilon)
# suspend all other phases
oc.setPhasesStatus(('* ',), phStat.Suspended)
oc.setPhasesStatus(tuple(self.__phasenames), phStat.Entered, 1.0)
# set pressure
oc.setPressure(self.__P)
# set temperature
oc.setTemperature(self.__T)
# evaluate volume
oc.setElementMolarAmounts(elementMolarAmounts)
oc.calculateEquilibrium(gmStat.Off)
exactVolume = self.__calculateVolume(oc.getPhasesAtEquilibrium().getPhaseConstituentComposition(),oc.getConstituentsDescription(),endmemberMassDensityLaws, constituentToEndmembersConverter)
# evaluate (elementwise) partial molar volume (approximation of first order volume derivative by a second-order finite difference formula)
partialMolarVolumes={}
for element in elementMolarAmounts:
# evaluate volume for n[element]+epsilone
modifiedElementMolarAmounts=elementMolarAmounts.copy()
modifiedElementMolarAmounts[element] += epsilon
#print(element, modifiedElementMolarAmounts)
oc.setElementMolarAmounts(modifiedElementMolarAmounts)
oc.calculateEquilibrium(gmStat.Off)
volumePlus = self.__calculateVolume(oc.getPhasesAtEquilibrium().getPhaseConstituentComposition(),oc.getConstituentsDescription(),endmemberMassDensityLaws, constituentToEndmembersConverter)
# evaluate volume for n[element]-epsilone
modifiedElementMolarAmounts[element] -= 2.0*epsilon
#print(element, modifiedElementMolarAmounts)
oc.setElementMolarAmounts(modifiedElementMolarAmounts)
oc.calculateEquilibrium(gmStat.Off)
volumeMinus = self.__calculateVolume(oc.getPhasesAtEquilibrium().getPhaseConstituentComposition(),oc.getConstituentsDescription(),endmemberMassDensityLaws, constituentToEndmembersConverter)
partialMolarVolumes[element]=(volumePlus-volumeMinus)/(2.0*epsilon)
# calculate approximate volume from partial volumes
approxVolume = 0.0
for element, molarAmount in oc.getPhasesAtEquilibrium().getPhaseElementComposition()[list(oc.getPhasesAtEquilibrium().getPhaseElementComposition())[0]].items():
approxVolume+=molarAmount*partialMolarVolumes[element]
return partialMolarVolumes,exactVolume,approxVolume
def __eqfunc(self, x, phasesSuspended=True):
if (phasesSuspended):
# suspend all other phases
oc.setPhasesStatus(('* ',), phStat.Suspended)
oc.setPhasesStatus(tuple(self.__phasenames), phStat.Entered, 1.0)
else:
oc.setPhasesStatus(('* ',), phStat.Entered, 1.0)
# set temperature and pressure
oc.setTemperature(self.__T)
oc.setPressure(self.__P)
# set initial molar amounts
oc.setElementMolarAmounts(self.__calculateMolarAmounts(x))
# calculate equilibrium
oc.calculateEquilibrium(self.__gridMinimizerStatus)
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
def eqfunc(self, x):
"""Calculate Phase Equilibrium"""
# 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)
# tdb filepath
tdbFile=self.pathname+self.db
#print(tdbFile)
# reading tdb
oc.readtdb(tdbFile,self.comps)
oc.setPhasesStatus((self.phasename[0],self.phasename[1]),phStat.Entered)
#Equilibrium
variable = oc.setElementMolarAmounts(self.x)+ [oc.setTemperature(self.T), oc.setPressure(self.P)]
xs = [v.X(each) for each in self.comps if each != "VA"]
xxs = [xs[i] for i in range(1, len(xs))]
xxxs = xxs + [v.T, v.P]
var = {xxxs[i]: variable[i] for i in range(len(variable))}
eq_result = oc.calculateEquilibrium(self.db, self.comps, self.phasename, var)
return eq_result
# An example of Interfacil energy calculation
######
# oc setup
## 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(False)
## tdb filepath
tdbFile = os.environ.get('OCDATA') + '/feouzr.tdb'
## reading tdb
elems = ('O', 'U', 'ZR')
oc.readtdb(tdbFile, elems)
## suspend all phases except the liquid one
oc.setPhasesStatus(('*', ), phStat.Suspended)
oc.setPhasesStatus(('LIQUID', ), phStat.Entered)
## set pressure
oc.setPressure(1E5)
# mass density laws (from Barrachin2004)
coriumMassDensityLaws = {
'U1':
lambda T: 17270.0 - 1.358 * (T - 1408),
'ZR1':
lambda T: 6844.51 - 0.609898 * T + 2.05008E-4 * T**2 - 4.47829E-8 * T**3 +
3.26469E-12 * T**4,
'O2U1':
lambda T: 8860.0 - 9.285E-1 * (T - 3120),
'O2ZR1':
lambda T: 5150 - 0.445 * (T - 2983),
'O1':
lambda T:
1.141 # set to meaningless value but ok as, no 'free' oxygen in the considered mixtures