論文

査読有り
2012年3月

Adsorption-Induced Structural Transition of an Interpenetrated Porous Coordination Polymer: Detailed Exploration of Free Energy Profiles

LANGMUIR
  • Hayato Sugiyama
  • ,
  • Satoshi Watanabe
  • ,
  • Hideki Tanaka
  • ,
  • Minoru T. Miyahara

28
11
開始ページ
5093
終了ページ
5100
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/la205063f
出版者・発行元
AMER CHEMICAL SOC

Specific types of coordination polymers show an adsorption-induced structural transition, or so-called "gate adsorption", in which a host framework is said to change its structure from a "closed" nonporous phase to an "open" porous one for guest molecules. To identify the pathway for such a structural transition, we perform grand canonical Monte Carlo simulations for the adsorption of guest molecules in a host interpenetrated framework and calculate the free energy profiles of the structural changes in a complete three-dimensional space. In addition to the open phase found in our previous analyses along a fixed one-dimensional path, we reveal the existence of another open configuration. Each of the two open phases yields the status of global minimum to the other depending on the external pressure, resulting in a two-step isotherm. Moreover, the shape of adsorption hysteresis associated with the structural transition can change depending on the energy barrier between a metastable and a stable state that the system can overcome. Our simulations not only give a comprehensive understanding of stepped isotherms observed empirically but also suggest that isotherms with hysteretic gate adsorption is closely related to the thermal fluctuation of the system.

リンク情報
DOI
https://doi.org/10.1021/la205063f
J-GLOBAL
https://jglobal.jst.go.jp/detail?JGLOBAL_ID=201202217743501396
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/22369431
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000301636900025&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/la205063f
  • ISSN : 0743-7463
  • J-Global ID : 201202217743501396
  • PubMed ID : 22369431
  • Web of Science ID : WOS:000301636900025

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