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Article | REF: J2114 V1

COSMO-RS: fundamentals and applications in chemical engineering thermodynamics

Authors: Théophile GAUDIN, Jean-Marie AUBRY

Publication date: July 10, 2022

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2. COSMO-RS: fundamental principles

2.1 Sigma-surfaces and sigma-profiles of polar and apolar molecules

COSMO: the "COnductor-like Screening MOdel" developed in 1993 is part of a family of models representing the interaction of a molecule with the surrounding medium using a charged molecular surface. COSMO approximates the surrounding medium as a conductor in the electrostatic sense. The laws of classical electrostatics (Gauss's relation and Poisson's law) are used to calculate...

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