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서지반출
Molecular Dynamics Simulation Studies of Zeolite-A. Ⅰ. Structure and Dynamics of $Na^+$ Ions in Rigid Dehydrated Zeolite-A Framework
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  • Molecular Dynamics Simulation Studies of Zeolite-A. Ⅰ. Structure and Dynamics of $Na^+$ Ions in Rigid Dehydrated Zeolite-A Framework
  • Molecular Dynamics Simulation Studies of Zeolite-A. Ⅰ. Structure and Dynamics of $Na^+$ Ions in Rigid Dehydrated Zeolite-A Framework
저자명
Moon. Gyeong Keun,Choi. Sang Gu,Kim. Han Soo,Lee. Song Hi
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1992년|13권 3호|pp.317-324 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

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 $eta-cage$ and sits on the stable site Ⅰ, and the captured ion in the $eta-cage$ wanders over and attacks one of 8 $Na_{I}$ type ions.