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COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS.

Andreas Klamt¹, Johannes Schwöbel, Uwe Huniar

¹COSMOlogic GmbH & Co KG, Imbacher Weg 46, D-51379 Leverkusen, Germany. andreas.KLAMT@3ds.com.

Physical Chemistry Chemical Physics : PCCP

|April 18, 2019

Summary

The COSMO-RS method now self-consistently predicts structures and free energies in self-organizing systems. This advance expands its use to micelles, membranes, and interfaces, crucial for practical applications.

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Area of Science:

Computational Chemistry
Physical Chemistry
Chemical Thermodynamics

Background:

The COSMO-RS method combines quantum chemistry and statistical thermodynamics for predicting molecular free energies in liquids.
Previous applications were limited to homogeneous systems or required predefined structures for inhomogeneous systems like micelles and biomembranes.

Purpose of the Study:

To rigorously extend the COSMO-RS method for self-consistent prediction of structures and free energies in self-organizing inhomogeneous systems.
To broaden the applicability of COSMO-RS to complex systems with practical importance.

Main Methods:

Rigorous extension of the COSMO-based quantum chemical calculations and statistical thermodynamics approach.
Self-consistent prediction of both molecular free energies and the structural organization of inhomogeneous systems.

Main Results:

Successful development of a method for self-consistent structure and free energy prediction in self-organizing systems.
Demonstrated applicability to diverse systems including micelles, biomembranes, liquid interfaces, and microemulsions.

Conclusions:

The extended COSMO-RS method significantly broadens the scope of predictive modeling for complex molecular systems.
This advancement enables accurate predictions for phenomena like micelle formation, critical micelle concentrations, and interfacial behavior.