COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

2010/06/11 by Andreas Klamt, Frank Eckert, Wolfgang Arlt · 1 citation
Physics and Astronomy · Chemical Engineering · Engineering · #Spectroscopy and Quantum Chemical Studies #Chemical and Physical Properties in Aqueous Solutions #Phase Equilibria and Thermodynamics

paper · doi:10.1146/annurev-chembioeng-073009-100903

openalex publication_date 2010/06/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The conductor-like screening model for realistic solvation (COSMO-RS) method has been established as a novel way to predict thermophysical data for liquid systems and has become a frequently used alternative to force field-based molecular simulation methods on one side and group contribution methods on the other. Through its unique combination of a quantum chemical treatment of solutes and solvents with an efficient statistical thermodynamics procedure for the molecular surface interactions, it enables the efficient calculation of many properties that other methods can barely predict. This review presents a short delineation of the theory, the application potential and limitations of COSMO-RS, and its most important application areas.

Citations

• An all-electron numerical method for solving the local density functional for polyatomic molecules
• Prediction of acidity in acetonitrile solution with COSMO‐RS
• Quantum Mechanical Continuum Solvation Models
• Electronic structure calculations on workstation computers: The program system turbomole
• van der Waals Volumes and Radii
• Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Cited by

• COSMO-RS [wikipedia]