Molecular dynamics simulation of ion selectivity traits of nickel hexacyanoferrate thin films

作     者：郝晓刚 YU Qiu-ming JIANG Shao-yi D. T. SCHWARTZ 

作者机构：Department of Chemical Engineering Taiyuan University of Technology Taiyuan 030024 China Department of Chemical Engineering University of Washington Seattle Washington 98195-1750 USA 

出 版 物：《中国有色金属学会会刊：英文版》 (Transactions of Nonferrous Metals Society of China)

年 卷 期：2006年第16卷第4期

页      面：897-902页

核心收录：

学科分类：07[理学] 0806[工学-冶金工程] 070205[理学-凝聚态物理] 08[工学] 0818[工学-地质资源与地质工程] 0815[工学-水利工程] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0813[工学-建筑学] 0703[理学-化学] 0814[工学-土木工程] 0702[理学-物理学] 

基　　金：Project (20006011) supported by the National Natural Science Foundation of China Project (20021017) by the Natural Science Foundation of Shanxi Province Project (2004-24) by the Scholarship Council Foundation of Shanxi Province 

主　　题：镍 分子动力学模拟 离子选择性 薄膜 离子交换 

摘      要：The ion selectivity of nickel hexacyanoferrate thin film to alkali cations in ESIX (electrochemically switched ion exchange) processes was investigated using molecular dynamics(MD) techniques; water and cation (Na+ and Cs+) intercalation, configuration, and dynamics in reduced nickel hexacyanoferrate structures with different cation combinations were studied and compared with the experimental results. In the simulations, water was represented by an extended simple point-charge(SPC/E) model, and all other atomic interactions were represented by a universal force field(UFF). The potential energies of various cations combination (Cs+ and Na+) in reduced i-NiHCF and 1 mol/L Cs/NaCl mixed solution were obtained. In most cases, the total potential energy of the solid is reduced when water is intercalated into the various reduced NiHCF structures. Combining the solid and the solution simulation results, it is shown that the solid composition of 3Cs+/1Na+ is the stablest structure form (NaCs3Ni4[Fe(CN)6]3) over a range of solution compositions.