含水フォージャサイト型ゼオライトの分子シミュレーション(J11-3 量子・分子熱流体工学(3),J11 量子・分子熱流体工学)

概要

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Molecular Dynamics (MD) simulations of hydrated zeolite NaX (Si/A1=1.0) and NaY (Si/A1=2.0) were done at. a temperature of 300 K. The variable, partial charge model of water molecules (SPC-FQ) were used and the effects of the dipole moments on the differential heat of adsorption and diffusion coefficient. The distributions of water molecules in a supercage of zeolites NaX and NaY were similar to those calcualted with the fixed charge model(SPC/E). However, from the low hydration state to the middle hydration state, the dipole moments were smaller than that of liquid water. The differential heats of adsorption calculated with this model-were in good agreement with the experimental values, but the dynamical properties,such as diffusion coefficients of adsorbed water molecules were not improved.
社団法人日本機械学会の論文
2004-09-04