Krishna, R. ; van Baten, J. M. (2005) Influence of isotherm inflection on the diffusivities of C5-C8 linear alkanes in MFI zeolite Chemical Physics Letters, 407 (1-3). pp. 159-165. 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/j.cplett.2005.03.073
Abstract
Molecular Dynamics (MD) simulations have been carried out to determine the Maxwell-Stefan (M-S) diffusivities Ð i for linear alkanes with 5, 6, 7 and 8 carbon atoms in MFI zeolite at 433 Κ for a range of molecular loadings Θ. The dependence of the MS diffusivities Ð i on the loading T was found to exhibit strong inflection behaviour; this is caused by the inflection in the corresponding sorption isotherm. The Ð i-Θ dependence follows the trend suggested by Krishna et al. [R. Krishna, J.M. van Baten, D. Dubbeldam, J. Phys. Chem. B 108 (2004) 14820]. The inflection behaviour also extends to diffusivities in binary mixtures.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 65369 |
| Deposited On: | 17 Oct 2011 03:23 |
| Last Modified: | 17 Oct 2011 03:23 |
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