website

address : Imbacher Weg 46
D-51379 Leverkusen
GERMANY

phone : +49 221 29740108

Approval date : 28/8/2002

Since May 2021, 3DS is the organization carrying a Corporate Associate Membership in CO-LaN with Dr Frank ECKERT as its representative. He represents the Solvation Chemistry R&D group within the BIOVIA brand of 3DS. COSMOlogic GmbH & Co. KG, the predecessor organization of the BIOVIA Solvation Chemistry has been an Associate Member of CO-LaN since August 28, 2002. It was acquired by Dassault Systèmes in 2019.

The core research area of BIOVIA Solvation Chemistry is the prediction of thermodynamic equilibrium properties of fluid phases. The COSMO-RS method of Andreas KLAMT as implemented in the BIOVIA COSMOtherm program allows for the efficient prediction of the chemical potential of almost any molecular species in pure solvents and solvent mixtures based on first-principles quantum chemical calculations of the molecules involved. A broad variety of physicochemical properties can be predicted, such as activity coefficients, solubility, partition coefficients, vapor pressure, dissociation constants, kinetic constants, and many more. Thus COSMO-RS allows for a robust and widely applicable first-principles physics based thermodynamic property prediction.

The thermodynamic property predictions from the BIOVIA Solvation Chemistry programs currently are available in CAPE-OPEN property packages via the COSMOSPLIT tool of AmsterCHEM.

CAPE-OPEN activities

Dr Frank ECKERT presents on 3DS and CAPE-OPEN at the CAPE-OPEN 2021 Annual Meeting.