Linking the loading dependence of the Maxwell–Stefan diffusivity of linear alkanes in zeolites with the thermodynamic correction factor |
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Authors: | R Krishna JM van Baten |
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Institution: | Van ‘t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands |
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Abstract: | Molecular dynamics simulations have been carried out to determine the Maxwell–Stefan diffusivity ? 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, ? is proportional to 1/Γ. In other zeolite topologies with smaller pore sizes, though such a direct proportionality is not observed, the ?–q dependence appears to be closely linked to the 1/Γ–q characteristics, especially when the latter exhibits strong inflection. |
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