title: Free energy analysis for adsorption-induced lattice transition of flexible coordination framework.
abstract: 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.
authors.affiliation: Department of Chemical Engineering, Kyoto University, Katsura, Nishikyo, Kyoto 615-8510, Japan.
authors.forename: Satoshi
authors.initials: S
authors.lastname: Watanabe
authors.forename: Hayato
authors.initials: H
authors.lastname: Sugiyama
authors.forename: Hirobumi
authors.initials: H
authors.lastname: Adachi
authors.forename: Hideki
authors.initials: H
authors.lastname: Tanaka
authors.forename: Minoru T
authors.initials: MT
authors.lastname: Miyahara