Linking the loading dependence of the Maxwell-Stefan diffusivity of linear alkanes in zeolites with the thermodynamic correction factor

Krishna, R. ; van Baten, J. M. (2006) Linking the loading dependence of the Maxwell-Stefan diffusivity of linear alkanes in zeolites with the thermodynamic correction factor Chemical Physics Letters, 420 (4-6). pp. 545-549. 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.2006.01.039

Abstract

Molecular dynamics simulations have been carried out to determine the Maxwell-Stefan diffusivity Ð of C1-C4 linear alkanes for a range of molecular loadings, q, in AFI, MOR, MTW, and MFI zeolites. Configurational-Bias Monte Carlo simulations were used to determine the thermodynamic correction factor, Γ ≡ ∂ ln f/∂ ln q. For diffusion in the large 1D pores of AFI, Ð is proportional to 1/Γ . In other zeolite topologies with smaller pore sizes, though such a direct proportionality is not observed, the Ð −q dependence appears to be closely linked to the 1/Γ−q characteristics, especially when the latter exhibits strong inflection.

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