2009年4月
Free energy analysis for adsorption-induced lattice transition of flexible coordination framework
JOURNAL OF CHEMICAL PHYSICS
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- 巻
- 130
- 号
- 16
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1063/1.3122988
- 出版者・発行元
- AMER INST PHYSICS
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. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3122988]
- リンク情報
- ID情報
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- DOI : 10.1063/1.3122988
- ISSN : 0021-9606
- PubMed ID : 19405616
- Web of Science ID : WOS:000266885200063