| Free energy analysis for adsorption-induced lattice transition of flexible coordination framework. | |
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MedLine Citation:
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PMID: 19405616 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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We conduct grand canonical Monte Carlo simulations and free energy analysis for a gate adsorption phenomenon, which is experimentally observed in flexible frameworks of porous coordination polymers. Our calculations demonstrate that the stabilization provided by the guest adsorption drives the structural transition, surmounting the energy cost in creating the adsorption space due to the movement of the host framework. Furthermore, the existence of an energy barrier between two local minima in the free-energy landscape is found to result in hysteretic adsorption. |
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Authors:
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Satoshi Watanabe; Hayato Sugiyama; Hirobumi Adachi; Hideki Tanaka; Minoru T Miyahara |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 130 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2009 Apr |
Date Detail:
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Created Date: 2009-05-01 Completed Date: 2009-07-06 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 164707 Citation Subset: - |
Affiliation:
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Department of Chemical Engineering, Kyoto University, Katsura, Nishikyo, Kyoto 615-8510, Japan. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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