ArticleThe journal of physical chemistry. B2013
Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations.
Article in The journal of physical chemistry. B, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Metal cations promote coupled ion-electron transfer during deposition and corrosion.Chemical science · 2026Article
- Multiscale Modeling of Aqueous Electric Double Layers.Chemical reviews · 2024Review
- An Electrochemical Perspective on the Interfacial Width between Two Immiscible Liquid Phases.Current opinion in electrochemistry · 2023Article
- Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution.Communications chemistry · 2022Article
- Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations.Journal of molecular modeling · 2017Article
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Authors and funding
6 authors.
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Abstract
We introduce the novel concept of an intrinsic free energy profile, allowing one to remove the artificial smearing caused by thermal capillary waves, which renders difficulties for the calculation of free energy profiles across fluid interfaces in computer simulations. We apply this concept to the problem of a chloride ion crossing the interface between water and 1,2-dichloroethane and show that the present approach is able to reveal several important features of the free energy profile which are not detected with the usual, nonintrinsic calculations. Thus, in contrast to the nonintrinsic profile, a free energy barrier is found at the aqueous side of the (intrinsic) interface, which is attributed to the formation of a water "finger" the ion pulls with itself upon approaching the organic phase. Further, by the presence of a nonsampled region, the intrinsic free energy profile clearly indicates the coextraction of the first hydration shell water molecules of the ion when entering the organic phase.
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