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 Gm_bulkphase(temperature, elementMolarAmounts):
# set temperature
oc.setTemperature(temperature)
oc.setElementMolarAmounts(elementMolarAmounts)
Gm_bulkphase = {}
Gm_bulkphase = oc.calculateEquilibrium(gmStat.On)
G = oc.getScalarResult('G')
phase_description = oc.getPhasesAtEquilibrium(
).getPhaseConstituentComposition()
chemicalpotential = oc.getComponentAssociatedResult('MU')
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
def __calculateVolume(self,phaseConstituentComposition,constituentsDescription,endmemberMassDensityLaws, constituentToEndmembersConverter):
if (len(phaseConstituentComposition) != 1):
print('error: not a single phase (%s) at equilibrium for molar volume calculation' % list(phaseConstituentComposition.keys()))
exit()
constituentMolarFractions=phaseConstituentComposition[list(phaseConstituentComposition.keys())[0]]
# mass fractions from molar fractions
if (constituentToEndmembersConverter==None):
# endmembers are assumed to be the constituents (true if only one sublattice)
endmemberMassFractions=self.__convertConstituentMolarToMassFractions(constituentMolarFractions,constituentsDescription)
else:
# an external converter from constituent molar fractions to endmembers mass fractions is used
endmemberMassFractions=constituentToEndmembersConverter(constituentMolarFractions, constituentsDescription)
#print(endmemberMassFractions)
# ideal mixing law to evaluate mixture density
density=0.0
for endmember, massFraction in endmemberMassFractions.items():
density += massFraction/endmemberMassDensityLaws[endmember](self.__T)
density=1.0/density
# total mass (mass is 'B' in OC)
mass=oc.getScalarResult('B')
return mass*1E-3/density
def calculateChemicalPotentialsAndMolarVolumes(tdbFile, suffix):
print('### calculate U-O chemical potentials ###\n')
# components
comps = ['O', 'U']
# mass density laws (from Barrachin2004)
constituentDensityLaws = {
'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
}
constituentDensityLaws['U'] = constituentDensityLaws['U1']
constituentDensityLaws['ZR'] = constituentDensityLaws['ZR1']
constituentDensityLaws['O'] = constituentDensityLaws['O1']
# phase names
phasenames = ['LIQUID', 'LIQUID']
# pressure
P = 1E5
# temperature
T = 2800
# composition range (mole fraction of U)
xmin = 0.4
xmax = 0.99
xRange = np.linspace(xmin, xmax, num=60, endpoint=True)
results = pd.DataFrame(
columns=['xU', 'muU', 'muO', 'VmU', 'VmO', 'mueqU', 'mueqO'])
# calculate global equilibrium and retrieve associated chemical potentials
CoherentGibbsEnergy_OC.initOC(tdbFile, comps)
model = CoherentGibbsEnergy_OC(T, 1E5, phasenames)
mueq = model.chemicalpotential([0.5 * (xmin + xmax)])
# calculate single-phase equilibrium and retrieve associated chemical potentials
CoherentGibbsEnergy_OC.initOC(tdbFile, comps)
model = CoherentGibbsEnergy_OC(T, 1E5, phasenames[0])
for x in xRange:
print('**** xU=', x)
mu = model.chemicalpotential([x])
gibbsEnergy = oc.getScalarResult('G') / oc.getScalarResult('N')
if ('TAF' in tdbFile):
functions = model.constantPartialMolarVolumeFunctions(
[x], constituentDensityLaws, 1E-5,
constituentToEndmembersConverter)
else:
functions = model.constantPartialMolarVolumeFunctions(
[x], constituentDensityLaws, 1E-5)
results = results.append(
{
'xU': x,
'muU': mu[1],
'muO': mu[0],
'VmU': functions[1](T),
'VmO': functions[0](T),
'mueqU': mueq[1],
'mueqO': mueq[0],
'Gm': gibbsEnergy
},
ignore_index=True)
# write csv result file
results.to_csv('macro_liquidMG_UO_chemicalPotentialsAndMolarVolumes' +
suffix + '.csv')
# set pressure
oc.setPressure(1E5)
# set temperature
oc.setTemperature(2773)
'''------------------------------------------------------------
COHERENT GIBBS ENERGY CALCUATIONS
------------------------------------------------------------'''
oc.setElementMolarAmounts(x0)
# calculate equilibrium without the grid-minimizer (equilibrium record = eq2)
oc.calculateEquilibrium(gmStat.Off)
phasesAtEquilibrium = oc.getPhasesAtEquilibrium()
pcc = phaseConstituentComposition = phasesAtEquilibrium.getPhaseConstituentComposition(
)
mass = oc.getScalarResult('B')
#
#
#cge = CoherentGibbsEnergy(T, P, db, comps, x0, phasenames, setverb, pathname)
#cge.eqfunc('Off')
#cd=cge.getConstituentsDescription()
#pcc=cge.getPhaseConstituentComposition()
#mass=cge.getMass()
print(mass)