UNIFAC
An implementation of the group contribution method of the Dortmund modification of UNIFAC. Calculates the activity coeficients of species in a mixture based on functional group parameters
""" from unifac import Unifac_Dortmund
Set system parameters
smiles_lst = ["CCO", "CC(=O)C","CC=CC"] # NA x_lst=[1/3, 1/3, 1/3] # NA T=298 # K
mixture=Unifac_Dortmund(smiles_lst,x_lst,T)
Returns activity coefficient of component 0 in the mixture, according to the order in which the components were passed.
print(mixture.gamma_singular(0))
Returns activity coefficient of all components in the mixture according to the order in which componenets were passed
print(mixture.gamma_total())
stability analysis
mixture.is_stable_local() # computes local stability (spinodal)
mixture.is_stable_global() # computes global stability (binodal)
mixture.is_stable() # computes first local stability (cheap), and only if that is True it proceeds to calculate global stability (expensive)
"""
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