Theoretical and Computational Chemistry

Cosmoplex: Self-consistent Simulation of Self-organizing Inhomogeneous Systems Based on Cosmo-rs

Abstract

We report the rigorous extension of COSMO-RS to a self-consistent prediction of the structure and the free energies of molecules in self-organizing inhomogeneous systems. This extends the application range to many new areas, as the prediction of micellar structure and critical micelle concentrations, finite loading effects in micelles and biomembranes, free energies and structure of liquid interfaces, micro-emulsions, and many more of similar problems, which often are of huge practical importance.

Version notes

Revision1_Oct17_2018

Content

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Supplementary material

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COSMOplex SI rev1