Paschek, D. ; Krishna, R. (2000) Monte Carlo simulations of self- and transport-diffusivities of 2-methylhexane in silicalite Physical Chemistry Chemical Physics, 2 (10). pp. 2389-2394. ISSN 1463-9076
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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2000...
Related URL: http://dx.doi.org/10.1039/B000718H
Abstract
We report kinetic Monte Carlo (KMC) simulations of self- and transport-diffusivities of 2-methylhexane (2MH) in silicalite. The hopping rates of 2MH along the straight and zig-zag channels were chosen based on the calculations of Smit (Faraday Discuss., 1997, 106, 93). The self-diffusivity tensor was found to exhibit anisotropy and strongly dependent on the occupancy or loading. The degree of anisotropy of the self-diffusivity tensor decreases with loading, a hitherto unreported result. The loading dependence is shown to be due to correlation effects. Such correlation effects, do not however influence the behavior of the transport-diffusivity which exhibits a predictable Langmuirian dependence on loading.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| ID Code: | 65488 |
| Deposited On: | 17 Oct 2011 03:06 |
| Last Modified: | 17 Oct 2011 03:06 |
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