Krishna (1998)

R. Krishna, B. Smit, and T. J. H. Vlugt, Sorption-induced diffusion-selective separation of hydrocarbon isomers using   silicalite J. Phys. Chem. A 102, 7727 (1998) http://dx.doi.org/10.1021/jp982438f

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Abstract: In this paper we demonstrate a new principle for separation of linear and branched (2-methyl)alkanes, in the five to seven carbon atom range, by means of permeation through a silicalite membrane. The permeation selectivity relies on subtle interplay between sorption and diffusion. The required sorption isotherms for the pure components and mixtures are generated using configurational-bias Monte Carlo (CBMC) simulations. The CBMC simulations of the mixture isotherm show a curious maximum in the loading of 2-methyl alkane; this loading decreases to almost zero with increased pressures. The high sorption selectivity for the linear alkane is due to entropic effects; the linear alkane has a higher “packing” efficiency than the branched alkane within the zeolite structure. Calculations for a 50−50 mixture of n-hexane (n-C6) and 2-methylpentane (2MP), for example, show that the higher sorption selectivity for the linear alkane has the effect of enhancing the flux of n-C6 through the silicalite membrane by up to a factor of 60 above that of 2MP. Experimental evidence to support our new separation principle is provided by permeation data of Funke et al.

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