2024年6月12日 · COSMO-RS combines a quantum chemical treatment of molecules with a statistical thermodynamics procedure for molecular interactions to calculate the chemical potential of components in the liquid phase and related thermodynamic properties using the molecular structure of the components.

In its first applications to ionic liqs. the COSMO-RS method has shown to yield good qual. and satisfying quant. predictions for the activity coeffs. of neutral compds. in ionic liqs. and for binary mixts. of ionic liqs. and neutral solvents.

The applicability of the COSMO-RS method to the goal of solvent screening is demonstrated at various examples of vapor-liq.-, liq.-liq.-, solid-liq.-equil. and vapor-pressure predictions. >> More from SciFinder ®

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2020年4月9日 · Mixing of Ionic liquids (ILs) changes their physicochemical properties nonlinearly. In this study, we analyzed changes in CO 2 absorption abilities of ILs caused by mixing using quantum chemical theory.

2012年1月25日 · COSMO-RS is a widely accepted method to calculate thermodynamic properties like partition coefficients, VLE-, and LLE-data. At present COSMO-RS cannot account for long-range ion–ion interactions. Further, the element specific COSMO-radii for cations like lithium or potassium have not been optimized.

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2022年4月18日 · The COSMO-RS method provides the intermolecular interaction (electrostatic, hydrogen bond, and van der Waals) contribution to the excess enthalpy of the solute + solvent mixture, allowing for the rational design of the IL structure to promote the chemical affinity between the components in absorption media.