Krishna, Rajamani ; van Baten, Jasper M. (2011) A molecular dynamics investigation of the unusual concentration dependencies of Fick diffusivities in silica mesopores Microporous and Mesoporous Materials, 138 (1-3). pp. 228-234. ISSN 1387-1811
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.micromeso.2010.09.032
Abstract
Molecular Dynamics (MD) simulations were carried out to determine the self-diffusivitiy, Di,self, the Maxwell-Stefan diffusivity, Di, and the Fick diffusivity, Di, for methane (C1), ethane (C2), propane (C3), n-butane (nC4), n-pentane (nC5), n-hexane (nC6), n-heptane (nC7), and cyclohexane (cC6) in cylindrical silica mesopores for a range of pore concentrations. The MD simulations show that zero-loading diffusivity Ði(0) is consistently lower, by up to a factor of 20, than the values anticipated by the classical Knudsen formula. The concentration dependence of the Fick diffusivity, Di is found to be unusually complex, and displays a strong minimum in some cases; this characteristic can be traced to molecular clustering.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Maxwell-Stefan Diffusivity; Fick Diffusivity; Self Diffusivity; Knudsen Diffusivity; Molecular Clustering |
| ID Code: | 65306 |
| Deposited On: | 17 Oct 2011 03:32 |
| Last Modified: | 17 Oct 2011 03:32 |
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