Molecular simulations of liquid aliphatic carboxylic acids (C1-C6) using the 3D-RISM-KH molecular solvation theory

Journal of Molecular Liquids（2022）

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摘要

•Liquid straight chain aliphatic carboxylic acids were studied with various computational methods.•Ordered multimeric structures were found to exist in the bulk liquids for liquid acids.•All-atom MD and united atom RISM calculations provided comparable distributions of solvent sites.•Hydrated forms of the acetic acid and perhalo acetic acids were explored.•Density functional theory calculations provide structural insights of the neat and hydrated acid clusters.

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关键词

Aliphatic Carboxylic Acids,Aqueous Mixture,Molecular Solvation Theory,Three-Dimensional Reference Interaction Site Model,Molecular Dynamics,Density Functional Theory

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