4.6 Article

Solvation structure and energetics of single ions at the aqueous liquid-vapor interface

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CHEMICAL PHYSICS LETTERS
卷 527, 期 -, 页码 22-26

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ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.12.061

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  1. National Institutes of Health at University of Delaware, Department of Chemistry and Biochemistry [COBRE: 5P20RR017716-07]
  2. University of Delaware

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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 show interfacial stability in TIP4P-QDP. A monotonic decrease in coordination number and an increasingly anisotropic distribution of solvating water molecules is shown to accompany movement of the ions towards vapor conditions; these effects are most noticeable with increases in ion size/decreases in magnitude of hydration free energy. (C) 2011 Elsevier B. V. All rights reserved.

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