Abstract
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 (5·9 kJ/mol) than 3-methylpentane (3·7 kJ/mol) in agreement with the prediction of levitation effect.
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Dedicated to the memory of the late Professor S K Rangarajan
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Pazzona, F.G., Borah, B.J., Demontis, P. et al. A comparative molecular dynamics study of diffusion of n-decane and 3-methyl pentane in Y zeolite. J Chem Sci 121, 921–927 (2009). https://doi.org/10.1007/s12039-009-0109-5
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DOI: https://doi.org/10.1007/s12039-009-0109-5