水溶液-气相界面处单离子的溶剂化结构与能量学
Solvation Structure and Energetics of Single Ions at the Aqueous Liquid-Vapor Interface.
作者信息
Bauer Brad A, Ou Shuching, Patel Sandeep
机构信息
Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, USA.
出版信息
Chem Phys Lett. 2012 Feb 27;527:22-26. doi: 10.1016/j.cplett.2011.12.061.
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.
摘要
利用可极化的TIP4P - FQ和TIP4P - QDP模型，计算了单个、不可极化的单价卤化物阴离子和碱金属阳离子穿过水 - 空气界面的平均力势。在TIP4P - FQ中，碘离子和溴离子表现出界面稳定性，而在TIP4P - QDP中，氯离子、溴离子和碘离子都表现出界面稳定性。研究表明，随着离子向气相条件移动，配位数目单调减少，溶剂化水分子的分布越来越呈现各向异性；随着离子尺寸增大/水化自由能绝对值减小，这些效应最为明显。
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