Paschek, D. ; Krishna, R. (2001) Monte Carlo simulations of sorption and diffusion of isobutane in silicalite Chemical Physics Letters, 342 (1-2). pp. 148-154. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0009-2614(01)00382-7
Abstract
We report kinetic Monte Carlo (KMC) and configurational-biased Monte Carlo (CBMC) simulations of isobutane adsorbed in zeolite silicalite. The CBMC simulations provide evidence for the presence of repulsive interactions between molecules adsorbed at adjacent intersection and straight-channel sites. KMC simulations show that even weak repulsive interactions have a strong influence on the diffusivities at higher loadings and therefore could serve as a possible explanation for the experimentally observed change of the apparent activation energy of self- and Maxwell-Stefan diffusion coefficients in this regime.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 65468 |
| Deposited On: | 17 Oct 2011 03:12 |
| Last Modified: | 17 Oct 2011 03:12 |
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