| Effect of temperature on the diffusion mechanism of xylene isomers in a FAU zeolite: a molecular dynamics study. | |
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MedLine Citation:
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PMID: 22531835 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The diffusion of o-, m-, and p-xylene in a FAU zeolite at 300-900 K was investigated using molecular dynamics simulations. Calculated self-diffusion coefficients of xylene isomers showed that the mobility of p-xylene was the fastest, m-xylene the second fastest, and o-xylene the slowest in the FAU zeolite at the same temperature. The diffusion activation energy of o-xylene, m-xylene and p-xylene was, respectively, determined to be 9.04, 7.45 and 6.44 kJ mol(-1) within the temperature range of 400 to 900 K, while to be 14.12, 13.59 and 15.47 kJ mol(-1) within the temperature range of 300 to 400 K. Xylene density profiles and orientational analysis suggested that this can be attributed to the xylene molecules that diffuse in the FAU zeolite by two different mechanisms at high and low temperatures. The behavior of motion for xylene in the FAU zeolite exhibits a "fluid-like" mode at high temperatures and exhibits a "jump-like" mode at low temperatures. |
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Authors:
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Dong Zhai; Liang Zhao; Jinsen Gao; Chunming Xu |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-4-24 |
Journal Detail:
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Title: Physical chemistry chemical physics : PCCP Volume: - ISSN: 1463-9084 ISO Abbreviation: - Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-4-25 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100888160 Medline TA: Phys Chem Chem Phys Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing, 102249, P. R. China. liangzhao@cup.edu.cn. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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