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

preprint
submitted on 17.10.2018 and posted on 18.10.2018 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.

History

Email Address of Submitting Author

klamt@cosmologic.de

Institution

COSMOlogic GmbH&CoKG

Country

Germany

ORCID For Submitting Author

0000-0002-5320-6219

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

Revision1_Oct17_2018

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