A priori prediction of complex liquid–liquid–liquid equilibria in organic systems using a continuum solvation model

2020 ◽  
Vol 22 (38) ◽  
pp. 22023-22034
Author(s):  
Priyotosh Bairagya ◽  
Debashis Kundu ◽  
Tamal Banerjee
Keyword(s):  
Activity Coefficient ◽  
A Priori ◽  
Continuum Solvation ◽  
Solvation Model ◽  
Screening Model ◽  
Organic Systems ◽  
Activity Coefficient Model ◽  
P Application ◽  
Complex Liquid ◽  
Model Segment

Application of Rachford–Rice LLLE (RRL3E) and Henley–Rosen LLLE (HRL3E) algorithms for the prediction of liquid–liquid–liquid equilibria phase behavior of ternary and quaternary systems invoking COnductor like Screening MOdel-Segment Activity Coefficient model.

Improved QSPR generalized interaction parameters for the nonrandom two-liquid activity coefficient model

2013 ◽  
Vol 339 ◽  
pp. 20-30 ◽  
Author(s):  
Solomon Gebreyohannes ◽  
Krishna Yerramsetty ◽  
Brian J. Neely ◽  
Khaled A.M. Gasem
Keyword(s):  
Activity Coefficient ◽  
Interaction Parameters ◽  
Activity Coefficient Model

Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

2007 ◽  
Vol 29 (4) ◽  
pp. 578-587 ◽  
Author(s):  
Flavio Forti ◽  
Xavier Barril ◽  
F. Javier Luque ◽  
Modesto Orozco
Keyword(s):  
Continuum Solvation ◽  
Solvation Model ◽  
Continuum Solvation Model
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