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

By Franse J.J.M.

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A similar agreement with the data of Sun et al. 6). For these systems more experimental data is available which is consistent with the data of Sun et al. This suggests that the Silicalite used by Rakhmatkariev et al. and Dubinin et al. may suffer from pore blocking. 6 the experimental isotherms for hexane of Stach et al. [124], Richard and Rees [128], and Sun et al. [131] are compared with the simulation results using the model of June et al. and the model developed in this work. 3) it was already clear that the model of June et al.

This means 38 Recoil growth algorithm for chain molecules with continuous interactions that every processor is doing roughly the same amount of work. Therefore, the distribution in CPU time for the construction of a chain should be as small as possible. 2). Note that in CBMC, a chain is only discarded for numerical reasons when the Rosenbluth weight is in the order of the machine accuracy of the computer (roughly ¾ ¢ ½¼¹¿¼ for the computer used in this study). For the Boltzmann factor of a Lennard¯ ¬ ½, this corresponds to a pair separation of Ö ¼ .

In this chapter, we will use these techniques to study the adsorption of linear and branched alkanes in the zeolite Silicalite. Adsorption isotherms provide information on the amount of hydrocarbons adsorbed in these porous materials at a given pressure and temperature. Recent studies have revealed some interesting characteristics of the adsorption isotherms of hydrocarbons. For example, the isotherms of most linear hydrocarbons in the zeolite Silicalite show simple Langmuir behavior [124]. The isotherms of heptane and hexane, however, show an inflection point.

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