Configurational-Bias Monte Carlo (CB-MC) Calculations of n-Alkane Sorption in Zeolites Rho and Fer

A newly-developed Monte Carlo method is used to simulate the energetics, location and conformation of n-alkanes from butane to decane inside all-silica polymorphs of zeolites rho and ferrierite. Sorption in ferrierite yields far larger heats of adsorption than in rho. In rho, the alkanes adopt highl...

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Bibliographic Details
Published in:Molecular simulation 1997-10, Vol.19 (5-6), p.301-318
Main Authors: Bates, Simon P., Van Well, Willy J. M., Van Santen, Rutger A., Smit, Berend
Format: Article
Language:English
Subjects:
Monte carlo
n-alkanes
simulations
zeolites
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Summary:A newly-developed Monte Carlo method is used to simulate the energetics, location and conformation of n-alkanes from butane to decane inside all-silica polymorphs of zeolites rho and ferrierite. Sorption in ferrierite yields far larger heats of adsorption than in rho. In rho, the alkanes adopt highly coiled conformations within the α-cages of the structure, whereas in ferrierite they are confined to all-trans conformations within the 10-ring channel. Only butane is distributed over both the 8-ring and 10-ring channels of ferrierite in the approximate ratio of 1:2. An increase in temperature to 498 K has little effect on the heats of adsorption, locations or conformations of the alkanes.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927029708024159