Solvation structure and energetics of single ions at the aqueous liquid-vapor interface
Solvation structure and energetics of single ions at the aqueous liquid-vapor interface
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DOI：
10.1016/j.cplett.2011.12.061
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发表时间：
2012-02-27
影响因子：
2.8
通讯作者：
Patel, Sandeep
中科院分区：
文献类型：
--
作者：
Bauer, Brad A.;Ou, Shuching;Patel, Sandeep
对于水-空气界面，计算了单一的、不可极化的一价卤化物阴离子和碱性阳离子的平均作用力势(使用可极化的TIP4P-FQ和TIP4P-QDP进行模拟)。碘和溴化物在TIP4P-FQ中表现出界面稳定性，而氯、溴和碘在TIP4P-QDP中表现出界面稳定性。随着离子向蒸气方向移动，配位数单调减少，溶剂水分子的各向异性分布日益增加；随着离子尺寸的增大/水化自由能的减小，这些影响最为明显。(C)2011爱思唯尔B.V.保留所有权利。
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.