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Three-dimensional Monte Carlo calculations of diffusion and reaction phenomena in zeolites

✍ Scribed by Jürgen Hinderer; Frerich J. Keil

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
432 KB
Volume
51
Category
Article
ISSN
0009-2509

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✦ Synopsis

A three-dimensional model ~ zeolite structures b de~ribed. The calculation of diffmivities as • function or" temperature and intracrysudline concagmion taking into acommt mrbete/sodmte intemctiom is baaed on the Monte Carlo meflmd. Without a fitting parameter the diffusivities calculated in filioalite give • goed approximation af expe~aemal data taken from the literature. In contrast to mole~alar dynamics methods simulation or" muhiq:omponent systems accompanied by complex chemical reactions is feasible even for a large number of molecules. This is demonstrated for the MethanoI-To-Olefm (Ivl'l'O) sy~sis.

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