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 

机构地区：[1]Department of Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China [2]Department of Chemical Engineering, University of Washington, Seattle, Washington 98195-1750, USA

出　　处：《中国有色金属学会会刊：英文版》2006年第4期897-902,共6页Transactions of Nonferrous Metals Society of China

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

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.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.

关 键 词：镍 分子动力学模拟 离子选择性 薄膜 离子交换 

分 类 号：TB383.2[一般工业技术—材料科学与工程]