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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 19, Number 4
BKCSDE 19(4)
April 20, 1998 

Molecular Dynamics Simulation Studies of Zeolite A. VI. Vibrational Motion of Non-rigid Zeolite-A Framework
Song Hi Lee*, Sang Gu Choi
In the present paper, we report a molecular dynamics (MD) simulation of non-rigid zeolite-A framework only as the base case for a consistent study of the role of intraframework interaction on several zeolite-A systems using the same technique in our previous studies of rigid zeolite-A frameworks. Usual bond stretching, bond angle bending, torsional rotational, and non-bonded Lennard-Jones and electrostatic interactions are considered as intraframework interaction potentials. The comparison of experimental and calculated structural parameters confirms the validity of our MD simulation for zeolite-A framework. The radial distribution functions of non-rigid zeolite-A framework atoms characterize the vibrational motion of the framework atoms. Mean square displacements are all periodic with a short period of 0.08 ps and a slow change in the amplitude of the vibration with a long period of 0.53 ps. The displacement auto-correlation (DAC) and neighbor-correlation (DNC) functions describe the up-and-down motion of the framework atoms from the center of α-cage and the back-and-forth motion on each ring window from the center of each window. The DAC and DNC functions of the framework atoms from the center of α-cage at the 8-ring windows have the same period of the up-and-down motion, but those functions from the center of 8-ring window at the 8-ring windows are of different periods of the back-and-forth motion.
422 - 428
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