Evaluating performance of the approximate 3D-RISM-KH molecular solvation theory for solvation free energies in alkanes and alkane-water partition coefficients

Journal of Molecular Liquids（2023）

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摘要

•Liquid alkane solvation models were optimized for 3D-RISM applications.•Liquid structures were compared between 3D-RISM-KH and DFT-D3 computations.•Solvation free energy calibrations for 3D-RISM-KH were done using a universal correction type scheme.•Alkane-water partition coefficients of organic compounds were calculated via the 3D-RISM-KH theory.

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关键词

Straight chain alkanes,Cyclohexane,3D-RISM-KH,Molecular solvation theory,Force field validation,Dispersion corrected density functional theory,Alkane-water partition coefficients

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