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.
出处
《中国有色金属学会会刊：英文版》
EI
CSCD
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
关键词
镍
分子动力学模拟
离子选择性
薄膜
离子交换
nickel hexacyanoferrate
molecular dynamics simulation
ion selectivity
thin film
electrochemically switched ion exchange
