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

Brad A. Bauer; Shuching Ou; Sandeep Patel

doi:10.1016/j.cplett.2011.12.061

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

Brad A. Bauer, Shuching Ou, Sandeep Patel

Research output: Contribution to journal › Article › peer-review

12 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 language	English (US)
Pages (from-to)	22-26
Number of pages	5
Journal	Chemical Physics Letters
Volume	527
DOIs	https://doi.org/10.1016/j.cplett.2011.12.061
State	Published - Feb 27 2012
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2011.12.061

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title = "Solvation structure and energetics of single ions at the aqueous liquid-vapor interface",

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.",

author = "Bauer, {Brad A.} and Shuching Ou and Sandeep Patel",

note = "Funding Information: The authors acknowledge support from the National Institutes of Health at the University of Delaware, Department of Chemistry and Biochemistry (COBRE: 5P20RR017716-07). B.A.B. acknowledges additional support from a Graduate Fellows Award at the University of Delaware. ",

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AU - Bauer, Brad A.

AU - Ou, Shuching

AU - Patel, Sandeep

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N2 - 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.

AB - 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.

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

Abstract

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