Structure and Self-Diffusion of Water Molecules in Chabazite: A Molecular Dynamics Study

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• 作者：Steffen Jost ; Parthapratim Biswas ; Andreas Schü ; ring ; Jö ; rg Kä ; rger ; Philippe A. Bopp ; Reinhold Haberlandt ; Siegfried Fritzsche
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：October 11, 2007
• 年：2007
• 卷：111
• 期：40
• 页码：14707 - 14712
• 全文大小：282K
• 年卷期：v.111,no.40(October 11, 2007)
• ISSN：1932-7455

文摘

Using classical molecular dynamics (MD) simulations, we have studied some structural and diffusive propertiesof water molecules adsorbed in chabazite. In particular, we have investigated the variation of the self-diffusioncoefficient of the water molecules as a function of their concentration and the nature of the hydration shellsof the extraframework Ca⁺⁺ ions with varying concentrations of water. Our study indicates that the well-defined and stable hydration shells of this ion play an important role in the diffusion process. The diffusionanisotropy is computed at T = 600 K. It is compared with theoretical results based on jump models andqualitatively compared with pulsed field gradient nuclear magnetic resonance (PFG NMR) experiments of asingle chabazite crystal at 293 K and with tracer diffusion studies.