New PDF release: Adsorption and Diffusion in Zeolites: A Computational Study

By Franse J.J.M.

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The maximum displacement was taken such that 50% of the moves were accepted. ¯ rotation of a chain; a chain is selected at random and given a random rotation around the center of mass. The maximum rotation was selected such that 50% of the moves were accepted. ¯ partly regrowing of a chain; a chain is selected at random and part of the molecule is regrown using the CBMC scheme. It is decided at random which part of the chain is regrown and with which segment the regrowing is started. ¯ regrowing of the chain (only for the case of ÆÎÌ-simulations); a chain is selected at random and is completely regrown at a randomly selected position.

This comparison indicates that the results do not differ significantly and gave a very good prediction of the vapor-liquid curves for all tested sets. The details of the alkanes model we have used in this work are given in appendix A. Following Kiselev and co-workers [24], the zeolite is modeled as a rigid crystal [140]. This allows the use of interpolation techniques to determine the interaction of an alkane atom with the zeolite and avoids having to consider all zeolite atoms [107, 141]. The interactions of the alkane atoms with the zeolite atoms are dominated by the dispersive interactions with the oxygen atoms [24], these interactions are described with a Lennard-Jones potential.

2 Efficiency of RG compared to CBMC To test the efficiency of our algorithm, we have simulated the following systems at Ì 1. Æ ½¼, ¼ ,Å ¼ 2. Æ ½¼, ¼ ¾, Å ¾¼ 3. Æ ¾¼, ¼ ,Å ¾¼ 4. Æ ¾¼, ¼ ¾, Å ½¼ 5. Æ ¼, ¼ ,Å ½¼ 6. Æ ¼, ¼ ¾, Å ¼: Note that is the segment density. In all our simulations, we have used Ö cut ½ . The length of our cubic simulation box was ½¼ ¼. We have simulated all systems using CBMC ( ½¼, ½¼ ½ ) and RG ( , ½ ¾ ¿ ,Ð ½ ¾ ¿ ). Note that, in principle, itself can be a stochastic variable [111] - but here we have kept it fixed.

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Adsorption and Diffusion in Zeolites: A Computational Study by Franse J.J.M.


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