粘土鉱物のダイナミックスとゼオライト中の有機分子の吸着挙動 : 分子動力学法とコンピュータグラフィックスによる検討

概要

論文の詳細を見る
Molecular dynamics (MD) and computer graphics (CG) methods were demonstrated to be effective for the investigation of the structure and dynamics of clays as well as the adsorption properties of organic molecules inside zeolites. The structure and dynamics of various clay materials were reproduced by the MD simulations. In particular, the ion-exchange and hydrational properties were understood by the local structure around the exchanged cation in K-vermiculite. The dynamics of the adsorption process of aromatic hydrocarbons, such as toluene, p-xylene, m-xylene, and 1,3,5-trimethylbenzene in faujasites was also investigated. The configuration of the adsorbed molecules in faujasite supercage was characterized by Si/Al ratio of the zeolitic framework, exchanged cationic species as well as the shape and number of the incorporated molecules.
日本粘土学会の論文
1994-12-30