触媒設計のための仮想環境(<小特集>「バーチャルリアリティ-究極の人・機械インタフェース」)

概要

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The applicability of computer chemistry techniques, such as quantum chemistry, molecular dynamics (MD), Monte Carlo (MC), computer graphics, and virtual reality media to the investigation of various catalytic processes was demonstrated. We developed a novel computational system for catalysts design which integrated RYUGA for MD simulation, RYUKI for modeling of structure and MONTA for grand canonical MC simulation. Moreover, the virtual reality system for material design was developed. The mechanism of the reduction of NO_x on GaZSM -5 was inferred from density functional calculations of the elementary steps in catalytic activation of the adsorbed NO_x molecule. Catalytic combustion process was also investigated by analyzing the activation energy of the methane molecule adsorbed on PdO clusters. MD simulations of the permeation process of n-/iso-butane in a ZSM-5 type silicalite membrane were presented, and its dependence of organic molecule structure was discussed. The configuration of Mg-porphyrin in Y-type zeolite, which has attracted considerable attention as biomimetic catalysts, was examined, and the effect of the structure change of the Mg-porphyrin on catalytic activity was discussed. The adsorption of chlorofluorocarbons (CFCs) in Y type zeolite was also investigated, and its experimental adsorption isotherm was quantitatively reproduced by MC simulations.
日本シミュレーション学会の論文
1997-03-15