Metadata-Version: 2.4
Name: unifac
Version: 0.1.0
Summary: A Python implementation of the UNIFAC-Dortmund group contribution method
Author-email: Emil Kongsbach <emil.cheme@gmail.com>
License: MIT
Project-URL: Homepage, https://github.com/Emil-Kongsbach/UNIFAC
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: ugropy
Requires-Dist: openpyxl
Requires-Dist: scipy
Dynamic: license-file

# 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)  

 """
