On the effects of the external surface on the equilibrium transport in zeolite crystals

Nils E. R. Zimmermann, Berend Smit & Frerich Keil
With the aid of molecular simulation techniques (molecular dynamics [MD], Grand-Canonical Monte Carlo [GCMC], and reactive flux correlation function [RFCF]), the influence of the external surface on the equilibrium permeation of methane and ethane into and out of an AFI-type zeolite crystal has been studied. In particular, “extended dynamically corrected transition state theory”, that has been proven to describe the transport of tracers in periodic crystals correctly, has been applied to surface problems. The results...
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