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Article Dans Une Revue Computational and Theoretical Chemistry Année : 2023

Robust definition and prediction of dispersive Hansen solubility parameter ?D with COSMO-RS

Résumé

A simple approach to predict dispersive Hansen solubility parameter δD is proposed, taking advantage of the separation of energies in the COnductor-like Screening MOdel for Realistic Solvation (COSMO-RS). The “COSMOmorph”, that is, the COSMO file(s) with all surface charge densities and dielectric energy equal to zero, allows an unambiguous splitting of energies and choice of structures and removes the requirement for the experimental existence of a homomorph. Reasonable agreement between δD of COSMOmorph and published δD for 89 solvents is obtained, with a standard deviation of 1.0 MPa1/2. Note that perfect agreement is not expected due to the shortcomings of the historical method.

Domaines

Chimie organique
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Dates et versions

hal-04143170 , version 1 (27-06-2023)

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Citer

Théophile Gaudin, Adrien Benazzouz, Jean-Marie Aubry. Robust definition and prediction of dispersive Hansen solubility parameter ?D with COSMO-RS. Computational and Theoretical Chemistry, 2023, Computational and Theoretical Chemistry, 1221, ⟨10.1016/j.comptc.2023.114023⟩. ⟨hal-04143170⟩
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