Chmelik, C. ; Heinke, L. ; Kärgera, J. ; Schmidt, W. ; Shah, D. B. ; van Baten, J. M. ; Krishna, R. (2008) Inflection in the loading dependence of the Maxwell-Stefan diffusivity of iso-butane in MFI zeolite Chemical Physics Letters, 459 (1-6). pp. 141-145. 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.2008.05.023
Abstract
Configurational-bias Monte Carlo simulations of the adsorption isotherm for iso-butane (iC4) in MFI zeolite shows a strong inflection at a loading Θ = 4 molecules per unit cell. The consequence of the isotherm inflection on the loading dependence of the Maxwell-Stefan (M-S) diffusivity, Ð, was investigated using infra-red microscopy (IRM). The experimental data show that Ð decreases nearly linearly as Θ is increased to 4; further increase in T results in a sharp increase in Ð, with a cusp at Θ = 4. Kinetic Monte Carlo (KMC) simulations are used to rationalize the experimental observations. The simulations indicate that significant inter-molecular repulsions are present for Θ > 4.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 65349 |
| Deposited On: | 17 Oct 2011 03:28 |
| Last Modified: | 17 Oct 2011 03:28 |
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