ArticleThe journal of physical chemistry. A2026
From Atomic Interactions to Molecular Miscibility and Philicity: Deciphering Enthalpic Driving Forces.
Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We present a numerical analysis on the nature of the interactions that determine the philicity of a molecule based on molecular dynamics simulations. Specifically, the focus is on a binary mixture of alkanes and perfluoroalkanes representing lipophilic and fluorophilic molecules. The enthalpic factors that lead to the mixing/demixing phase behavior are subject to study, as this phase behavior constitutes the basis of the concept of philicity. A particular feature of the present study is the application of an energy decomposition scheme, which enables the elucidation of the sensitivity of effective interaction strengths between atoms of a given species to variations in the elementary parameters of the pairwise interatomic interaction potentials (in our case, Lennard-Jones potentials).
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