Molecular simulation of methane and butane in silicalite

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

“…To illustrate this, Figure 13 compares the different sets of parameters for methane adsorbed in silicalite (MFI) that have been published in the literature, 74,90,91,93,94 in which methane is described as a united atom. Such a model has exactly two parameters, with the ε and σ of the Lennard-Jones interactions describing the dispersive interactions with the oxygen of the zeolite.…”

“…90 The crossing of the lines gives the parameters for which both the Henry coefficient and heat of adsorption agree with the experimental results. For comparison, the stars are the parameters of the model proposed by Bezus et al, 74 Goodbody et al, 91 Hufton et al, 92 and Demontis et al 93,74,[91][92][93] The triangle gives the model of Dubbeldam et al 94 Pascual and co-workers 95,96 used an approach that relies less on the availability of accurate experimental data. This method relies on the assumption that alkane-zeolite interactions can be estimated from the Lorentz-Berthelot mixing rules for the anisotropic united-atom model:…”

“…Many simulations studies have been published for the linear alkanes in MFI. 18,47,50,51,65,90,91,117,138, A detailed overview of adsorption studies has been compiled some time ago by Fuchs and Cheetham. 166 At this point we would like to emphasize that besides hydrocarbons the adsorption in MFI of other molecules (e.g., CO 2 , 22,167-169 water, 170,171 etc.)…”

“…[47][48][49]91,141,156,294,315,[325][326][327][328][329][330][331][332][333][334][335] From a computational point of view, this is an attractive system, since the diffusion coefficients are sufficiently high to be computed using conventional molecular dynamics simulations. An illustration of the rapid increase in CPU power is that in 1992 state of the art supercomputers allowed June et al 47 to simulate butane and hexane, while in 1997 Runnebaum and Maginn 48 could simulate chains as long as n-C 20 .…”

Diffusion in Confinement: Agreement between Experiments Better than Expected

“…Although there are over 130 different known zeolite topologies, most groups focus on the understanding of the diffusion in silicalite (MFI) because this material is very well characterized and the MFI structure is used in many industrial applications. [1][2][3][4][5][6][7][8][9][10][11][12] Talu et al 1 made a comparison of the various techniques used to measure diffusion in confinement. Figure 1 is based on their results.…”