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

Brad A. Bauer, Shuching Ou, Sandeep Patel

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)22-26
Number of pages5
JournalChemical Physics Letters
Volume527
DOIs
StatePublished - Feb 27 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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