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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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| Auteurs principaux: | , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2012
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| 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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