Simulating the adsorption of alkanes in zeolites

Berend Smit, J. Ilja Siepmann

Research output: Contribution to journalArticlepeer-review

105 Scopus citations

Abstract

The configurational-bias Monte Carlo technique is applied to simulate the adsorption of long chain alkanes in zeolites. This simulation technique is several orders of magnitude more efficient than conventional methods that can be used to simulate the adsorption of long chain alkanes. The calculated heats of adsorption are found to be in excellent agreement with experimental data. The results show a surprising chain length dependence of the heats of adsorption. This dependence has a simple molecular explanation in terms of preferential siting of the long chain alkanes.

Original languageEnglish (US)
Pages (from-to)1118-1120
Number of pages3
JournalScience
Volume264
Issue number5162
DOIs
StatePublished - 1994

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