Ghorai, Pradip Kr and Yashonath, S (2004) Translational and rotational diffusion of SF6 in zeolite NaY. In: Journal of Chemical Physics, 120 (11). pp. 5315-5321.
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Temperature dependence of equilibrium as well as dynamical properties of SF6 in zeolite NaY have been investigated by molecular dynamics simulation. By about 200 K, SF6 begins to have increased mobility. Strong orientational preference is exhibited by SF6 during its passage through the 12-ring window, the bottleneck for diffusion. The preference is for orientation with C3 followed by C2 and then C4 molecular symmetry axis perpendicular to the window plane. Translational motion is diffusive with an activation energy of 5.5 kJ/mol. Rotational-diffusion coefficient has an activation energy of 2.83 kJ/mol. Rotational motion is facile within the \alpha -cage. Translational motion is hindered during passage through the 12-ring window when C4 is perpendicular to the window plane. Orientational correlation functions P1 and P2 around C2, C3 and C4 are reported. Only the long time decay of C4 shows oscillations. This is attributed to the hindered rotation during intercage migration while passing through the 12-ring window.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to American Institute of Physics (AIP).|
|Department/Centre:||Division of Chemical Sciences > Solid State & Structural Chemistry Unit|
|Date Deposited:||13 Jan 2005|
|Last Modified:||01 Mar 2012 10:18|
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