ArticlePhysical chemistry chemical physics : PCCP2022
Anion-cation contrast of small molecule solvation in salt solutions.
Article in Physical chemistry chemical physics : PCCP, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects.Chemical science · 2024Article
- Salt Effects on Caffeine across Concentration Regimes.The journal of physical chemistry. B · 2023Article
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4 authors.
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Abstract
The contributions from anions and cations from salt are inseparable in their perturbation of molecular systems by experimental and computational methods, rendering it difficult to dissect the effects exerted by the anions and cations individually. Here we investigate the solvation of a small molecule, caffeine, and its perturbation by monovalent salts from various parts of the Hofmeister series. Using molecular dynamics and the energy-representation theory of solvation, we estimate the solvation free energy of caffeine and decompose it into the contributions from anions, cations, and water. We also decompose the contributions arising from the solute-solvent and solute-ions interactions and that from excluded volume, enabling us to pin-point the mechanism of salt. Anions and cations revealed high contrast in their perturbation of caffeine solvation, with the cations
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