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)

"""