A molecular dynamics study of methane in zeolite NaY

Yashonath, Subramanian ; Demontis, Pierfranco ; Klein, Michael L. (1988) A molecular dynamics study of methane in zeolite NaY Chemical Physics Letters, 153 (6). pp. 551-556. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0009-2614(88)85259-X


Molecular dynamics calculations have been used to investigate the effect of temperature on the mobility of methane in faujasite. At room temperature, methane molecules reside mostly in the vicinity of the supercage walls. Migration between supercages of the zeolite structure occurs predominantly via surface diffusion.

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ID Code:55850
Deposited On:19 Aug 2011 05:36
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