Free energy analysis for adsorption-induced lattice transition of flexible coordination framework
| Autor: | Minoru T. Miyahara, Hideki Tanaka, Hayato Sugiyama, Hirobumi Adachi, Satoshi Watanabe |
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| Rok vydání: | 2009 |
| Předmět: |
chemistry.chemical_classification
Chemistry Monte Carlo method General Physics and Astronomy Polymer Energy analysis Condensed Matter::Soft Condensed Matter Maxima and minima Adsorption Chemical physics Lattice (order) Physics::Atomic and Molecular Clusters Physical chemistry Physical and Theoretical Chemistry Porous medium Grand canonical monte carlo |
| Zdroj: | The Journal of chemical physics. 130(16) |
| ISSN: | 1089-7690 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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