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Journal of Chemical Physics / Volume 130 / Issue 16 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 130, 164707 (2009); http://dx.doi.org/10.1063/1.3122988 (5 pages)

Free energy analysis for adsorption-induced lattice transition of flexible coordination framework

Satoshi Watanabe, Hayato Sugiyama, Hirobumi Adachi, Hideki Tanaka, and Minoru T. Miyahara

Department of Chemical Engineering, Kyoto University, Katsura, Nishikyo, Kyoto 615-8510, Japan

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(Received 26 January 2009; accepted 30 March 2009; published online 27 April 2009)

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.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. MODEL AND METHOD
  3. RESULTS AND DISCUSSION
  4. CONCLUSION

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KEYWORDS and PACS

Keywords

adsorption, free energy, Monte Carlo methods, polymers, porous materials, solid-state phase transformations

PACS

  • 68.43.Mn

    Adsorption kinetics

  • 65.60.+a

    Thermal properties of amorphous solids and glasses: heat capacity, thermal expansion, etc.

  • 64.70.K-

    Solid-solid transitions

  • 61.43.Bn

    Structural modeling: serial-addition models, computer simulation

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3122988

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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    R. M. Wentzcovitch and H. Krakauer, Phys. Rev. B 42, 4563 (1990).


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