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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 16    No. 4    August 2006

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Molecular dynamics simulation of ion selectivity traits of nickel hexacyanoferrate thin films
HAO Xiao-gang(郝晓刚)1, YU Qiu-ming2, JIANG Shao-yi2, D. T. SCHWARTZ2

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

Abstract: 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.

 

Key words: nickel hexacyanoferrate; molecular dynamics simulation; ion selectivity; thin film; electrochemically switched ion exchange

ISSN 1672-7029
CN 43-1423/U

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