Modification in COSMO-SAC

Authored by: Anand Bharti , Debashis Kundu , Dharamashi Rabari , Tamal Banerjee

Phase Equilibria in Ionic Liquid Facilitated Liquid–Liquid Extractions

Print publication date:  March  2017
Online publication date:  March  2017

Print ISBN: 9781498769488
eBook ISBN: 9781315367163
Adobe ISBN:

10.1201/9781315367163-5

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Abstract

On the basis of the COSMO framework, Lin and Sandler (2002) derived the variation of this model to accommodate nonideality in phase equilibria calculation and predict activity coefficients. In COSMO-SAC, the activity coefficients are calculated segmentwise and the chemical potential of each molecule is determined by summing up contributions of every segment. The solvation free energy ( Δ G _ sol ) was originally taken by Lin and Sandler as the summation of electrostatic contribution and van der Waals free energy. The electrostatic contribution originates due to the electrostatic interaction between solute and solvent. Van der Waals part takes cavity formation and dispersion interaction. Mathematically, it is written as

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