Molecular simulation of alkene adsorption in zeolites

Adsorption of alkanes, alkenes and their mixtures in single-walled carbon nanotubes and bundles

“…These authors showed that the isosteric heat of adsorption of ethene and 1-butene is also determined by this relation. Jakobtorweihen et al [24] confirmed these findings by simulations of a broad variety of alkanes and alkenes in silicalite-1. Bruce et al [43] found this result also for graphitized black powders.…”

“…Close to this value is the maximum of the adsorption isotherm of ethane. These maxima were also observed by Jiang et al [4] and Heyden et al [22] for carbon nanotubes and by Jakobtorweihen et al [24] for zeolites, among others. Note that Jiang et al [4] have also observed distinct maxima in the selectivities for mixtures of C5 isomers.…”

“…It must be stressed that the displaced component is not necessarily the larger molecule. Similar effects were also observed by Jakobtorweihen et al [24] A survey of computational techniques for carbon nanotubes was presented by RafiiTabar [25].…”

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

“…For this parameter, the adsorption isotherm does have a plateau, but irrespective of the energy parameter, the plateau is much too large. The important observation of Dubbeldam et An extension of this approach to alkenes has been made by Jakobtorweihen et al 98 and Liu et al 99 It is instructive to compare the approached of Pascual and co-workers with the one of Dubbeldam et al The method Pascual has as important advantage that the parameters are transferable; once these values have been fixed, they, in theory, can be transferred to any other hydrocarbon group, e.g. alkenes.…”

A New United Atom Force Field for Adsorption of Alkenes in Zeolites

“…However, to the best of our knowledge, there are only two UA force fields dealing with the adsorption of alkenes in zeolites. 14,18 The first one was developed by Jakobtorweihen et al 14 This force field accurately describes the adsorption properties of alkenes in the Silicalite (MFI) zeolite as well as in the Theta-1 (TON) and DD3R (DDR) zeolites. This force field, however, uses tail corrections which make it less practical to use in inhomogeneous systems.…”