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Absorbed molecules in microporous hosts — Computational aspects

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Abstract

This review examines the computational tools that are available for modeling the behavior of absorbed molecules in microporous hosts such as the aluminosilicate zeolites. The role of quantum mechanical methods is briefly discussed, followed by a more detailed examination of approaches that utilize forcefields for both the zeolite host, itself, and the host-guest interactions. These approaches include molecular dynamics and Monte Carlo simulations. Several examples are presented, focusing on the behavior of benzene absorbed in zeolites belonging to the faujasite family. The development of an appropriate forcefield is described, and the utilization of this forcefield to study the structure, energetics, and dynamics of benzene in siliceous faujasite, Na-Y and sodium Na-X is explored. The results are compared with the available experimental data.

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Authors
  1. Neil J. Henson
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  2. Anthony K. Cheetham
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Henson, N.J., Cheetham, A.K. Absorbed molecules in microporous hosts — Computational aspects. J Incl Phenom Macrocycl Chem 21, 137–158 (1995). https://doi.org/10.1007/BF00709414

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