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A comparative molecular dynamics study of diffusion of n-decane and 3-methyl pentane in Y zeolite

Pazzona, FG and Borah, BJ and Demontis, P and Suffritti, GB and Yashonath, S (2009) A comparative molecular dynamics study of diffusion of n-decane and 3-methyl pentane in Y zeolite. In: Journal of chemical sciences, 121 (5). pp. 921-927.

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Molecular dynamics simulations are reported on the structure and dynamics of n-decane and 3-methylpentane in zeolite NaY. We have calculated several properties such as the center of mass-center of mass rdf, the end-end distance distribution, bond angle distribution and dihedral angle distribution. We have also analysed trajectory to obtain diffusivity and velocity autocorrelation function (VACF). Surprisingly, the diffusivity of 3-methylpentane which is having larger cross-section perpendicular to the long molecular axis is higher than n-decane at 300 K. Activation energies have been obtained from simulations performed at 200 K, 300 K, 350 K, 400 K and 450 K in the NVE ensemble. These results can be understood in terms of the previously known levitation effect. Arrhenious plot has higher value of slope for n-decane (5 center dot 9 kJ/mol) than 3-methylpentane (3 center dot 7 kJ/mol) in agreement with the prediction of levitation effect.

Item Type: Journal Article
Additional Information: copyright of this article belongs to Indian Academy of Sciences.
Keywords: Hydrocarbon;diffusion;levitation effect;zeolite;separation.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Users 920 not found.
Date Deposited: 15 Jan 2010 09:02
Last Modified: 05 Nov 2018 11:49
URI: http://eprints.iisc.ac.in/id/eprint/25154

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