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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 13, Number 3
BKCSDE 13(3)
March 20, 1992 

Molecular Dynamics Simulation Studies of Zeolite-A. Ⅰ. Structure and Dynamics of Na+ Ions in Rigid Dehydrated Zeolite-A Framework
Gyeong Keun Moon, Sang Gu Choi, Han Soo Kim, Song Hi Lee*
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 NaⅠ type ions are found to be less diffusive than NaⅡ and NaⅢ. At 600.0 K, the unstable NaⅢ type ion pushes down one of nearest NaⅠ ions into the β-cage and sits on the stable site Ⅰ, and the captured ion in the β-cage wanders over and attacks one of 8 NaⅠ type ions.
317 - 324
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