Transport in nanoporous zeolites: Relationships between sorbate size, entropy, and diffusivity

Molecular dynamics simulations have been performed on monatomic sorbates confined within zeolite NaY to obtain the dependence of entropy and self-diffusivity on the sorbate diameter. Previously, molecular dynamics simulations by Santikary and Yashonath [ J. Phys. Chem. 98 , 6368 ( 1994 )] , theoreti...

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Veröffentlicht in:	The Journal of chemical physics 2012-05, Vol.136 (17), p.174510-174510-8
Hauptverfasser:	Borah, Bhaskar J., Maiti, Prabal K, Chakravarty, Charusita, Yashonath, S.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorbents Entropy Molecular dynamics Nanocomposites Nanostructure Simulation Sorbates Zeolites
Online-Zugang:	Volltext
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