MD Simulation of the Dynamics of Water Molecules in Zeolite-NaA.

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  • ＮａＡ型ゼオライト内の水分子の挙動に関する分子動力学シミュレーション
  • NaAガタ ゼオライト ナイ ノ ミズブンシ ノ キョドウ ニ カンスル ブン

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In order to investigate the structure and the dynamics of zeolite-NaA including Na+ ions, molecular dynamics simulation was performed using a flexible framework and a central force potential model. The radial distribution functions, mean-square displacements of zeolite atoms and the Si-O-Al bond angles were obtained from the MD simulation, and were found to agree well with the available zeolite-NaA structure data. In addition, the dynamic behavior of water molecules in the flexible zeolite framework, especially adsorption and diffusion, was simulated using two types of central force potential models of water molecules ; that is, a pair potential model and a 3-body potential model. Although the sites of water adsorption coincided with the X-ray diffraction experiments in both models, only the 3-body potential model could simulate the diffusion of water molecules in the zeolite.

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