Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Dynamics Simulation Studies of Zeolite-A. Ⅰ. Structure and Dynamics of $Na^+$ Ions in Rigid Dehydrated Zeolite-A Framework

  • Moon Gyeong Keun (Department of Chemistry, Kyungsung University) ;
  • Choi Sang Gu (Department of Industrial Safety, Yangsan Junior College) ;
  • Kim Han Soo (Daesung Cryogenic Research Institute, Daesung Sanso Co.) ;
  • Lee Song Hi (Department of Chemistry, Kyungsung University)
  • Published : 1992.06.20
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Abstract

Structure and dynamics of $Na^+$ ions are investigated by molecular dynamics simulations of rigid dehydrated zeolite-A at several temperatures using a simple Lennard-Jones potential plus Coulomb potential. A best-fitted set of electrostatic charges is chosen from the results of simulation at 298.15 K and Ewald summation technique is used for the long-ranged character of Coulomb interaction. The calculated x, y, and z coordinates of $Na^+$ ions are in good agreement with the positions determined by X-ray crystallography within statistical errors, their random movings in different types of closed cages are well described by time-correlation functions, and $Na_Ⅰ$ type ions are found to be less diffusive than $Na_Ⅱ$ and $Na_{III}$. At 600.0 K, the unstable $Na_{III}$ type ion pushes down one of nearest $Na_{I}$ ions into the $\beta-cage$ and sits on the stable site Ⅰ, and the captured ion in the $\beta-cage$ wanders over and attacks one of 8 $Na_{I}$ type ions.

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