Hexane Isomers in Faujasite: Anomalous Diffusion and Kinetic Separation

Thomas, Angela Mary and Subramanian, Yashonath (2017) Hexane Isomers in Faujasite: Anomalous Diffusion and Kinetic Separation. In: JOURNAL OF PHYSICAL CHEMISTRY C, 121 (27). pp. 14745-14756.

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Abstract

Adsorption and diffusion properties of the five hexane isomers in zeolite Y have been obtained from molecular dynamic simulations. The self-diffusivities (D-s) of the isomers exhibit an anomalous dependence on their molecular diameter, where the larger-sized doubly branched hexane isomer 2,2- dimethylbutane shows the maximum D-s among all the isomers. This anomalous dependence of D-s as well as the computed activation energies E-a are in excellent agreement with the predictions of the levitation effect. These findings also explain the trends in E-a of hexane isomers in zeolite BEA, which was observed by Barcia et al. in their experimental study. The order of exit of different isomers from a zeolite Y column depends on the order of their D-s, at different temperature ranges. n-Hexane shows a tendency to bend by increasing its gauche conformer population in order to reduce the energetic barrier it experiences at the 12-ring window of the zeolite Y cage.

Item Type:	Journal Article
Publication:	JOURNAL OF PHYSICAL CHEMISTRY C
Additional Information:	Copy right for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	12 Aug 2017 04:57
Last Modified:	12 Aug 2017 04:57
URI:	http://eprints.iisc.ac.in/id/eprint/57610

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