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Solvation Structure and Energetics of Single Ions at the Aqueous Liquid-Vapor Interface

Potentials of mean force for single, nonpolarizable monovalent halide anions and alkali cations are computed for transversing the water-air interface (modeling using polarizable TIP4P-FQ and TIP4P-QDP). Iodide and bromide in TIP4P-FQ show interfacial stability, whereas chloride, bromide, and iodide...

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Détails bibliographiques
Auteurs principaux: Bauer, Brad A., Ou, Shuching, Patel, Sandeep
Format: Artigo
Langue:Inglês
Publié: 2012
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC3488351/
https://ncbi.nlm.nih.gov/pubmed/23136448
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2011.12.061
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