These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
2 files

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

submitted on 17.10.2018, 14:29 and posted on 18.10.2018, 13:26 by Andreas Klamt, Larissa Koch, Selman Terzi, Uwe Huniar, Johannes Schwöbel, Theophile Gaudin
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.


Email Address of Submitting Author


COSMOlogic GmbH&CoKG



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare the following competing financial interests: Andreas Klamt is chief executive officer, and all other authors are or were employees of COSMOlogic. COSMOlogic commercially distributes the software used in this paper.

Version Notes