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Rotational dynamics of propane in Na-Y zeolite: A molecular dynamics and quasielastic neutron-scattering study

Mukhopadhyay, R and Sayeed, Ahmed and Mitra, S and Kumar, Anil AV and Rao, Mala N and Yashonath, S and Chaplot, SL (2002) Rotational dynamics of propane in Na-Y zeolite: A molecular dynamics and quasielastic neutron-scattering study. In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 66 (6). 61201-1-8.

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Abstract

We report results from molecular dynamics (MD) simulations and quasielastic neutron-scattering (QENS) measurements on the rotational dynamics of propane in Na-Y zeolite at room temperature with a loading of four molecules per a cage. Rotational part of the intermediate scattering function F(Q,t) obtained from the MD simulation suggests that rotational motion is faster relative to the translational motion. Various rotational models fitted to the MD data suggest that rotation is isotropic. It is found that the hydrogen atoms lie, on the average, on a sphere of radius 1.8860.05 Å, which is also the average distance of the hydrogen atoms from the center of mass of the propane molecule. Results from QENS measurements are in excellent agreement with those obtained from MD, suggesting that the intermolecular potential employed in the MD simulation provides a realistic description of propane motion within faujasite. The rotational diffusion constant DR is 1.05 +- 0.09x10 to the power 12 sec-1 from the QENS data, which may be compared with that obtained from the MD data (0.82 +- 0.05x10 to the power 12 sec-1).

Item Type: Journal Article
Additional Information: The DOI is currently only displayed. Copyright for this article belongs to American Physical Society (APS)
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 21 Jul 2004
Last Modified: 19 Sep 2010 04:14
URI: http://eprints.iisc.ernet.in/id/eprint/1087

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