Molecular Simulation of Ion Transport at the Water/Vapor Interface

作     者：Jalal Dweik Mahmoud Srour Khaled Karaky Marwan Kobeissi Wissam Joumaa Khalil Abou-Saleh 

作者机构：Département de Physique et Chimie Faculté des Sciences Université Libanaise Nabatieh Liban Institut Européen des Membranes CNRS UMR 5635 Université Montpellier II ENSCM Montpellier France Laboratoire de Physiotoxcicité Environnementale EDST017 Faculté des Sciences Université Libanaise Nabatieh Liban 

出 版 物：《Open Journal of Physical Chemistry》 (物理化学期刊（英文）)

年 卷 期：2012年第2卷第3期

页      面：147-155页

学科分类：07[理学] 0703[理学-化学] 

主　　题：Molecular Dynamics Ions Interface Interaction potentials Solvation Polarization 

摘      要：Molecular dynamics was used to quantify the role of the size, charge and polarisability of F–, Cl–, Br–, I– and Na+ ions in their distribution in the water/vapour interface system. Our results show that the larger polarizable anions I– and Br– is attracted to the surface which is traced back to surface-modified ion hydration, while the F– was repelled from the interface and the Cl– occupied the total volume of the water slab. Moreover, by artificially increasing the ions charge, anions were localized to the center of the water slab. These results demonstrate that the effect of polarizability cannot be neglected in the transport mechanism.