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

被引：13

作者：

Bauer, Brad A. ^{[1
]}

Ou, Shuching ^{[1
]}

Patel, Sandeep ^{[1
]}

机构：

[1] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 527卷

基金：

美国国家卫生研究院;

关键词：

AIR/WATER INTERFACE; MOLECULAR-DYNAMICS; FREE-ENERGY; WATER-SURFACE; SIMULATIONS; SALT; CHEMISTRY; MODELS; VIEW;

D O I：

10.1016/j.cplett.2011.12.061

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：22 / 26

页数：5

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