title: Prediction of breathing and gate-opening transitions upon binary mixture adsorption in metal-organic frameworks.
abstract: Among the numerous applications of metal-organic frameworks (MOFs), a topical class of nanoporous materials, adsorptive separation is gaining considerable attention. Some of the most exciting candidates for gas separation processes exhibit structural transitions, such as breathing and gate opening. While predictive analytical methods are crucial in separation science and have been widely used for rigid nanoporous solids, a lack exists for materials that exhibit flexibility. We propose here a general method predicting, for the first time, the evolution of structural transitions and selectivity upon adsorption of gas mixtures in flexible nanoporous solids.
authors.affiliation: Chimie ParisTech, CNRS and Université Pierre et Marie Curie, 11 rue Curie, F-75005 Paris, France. fx.coudert@enscp.fr
authors.forename: François-Xavier
authors.initials: FX
authors.lastname: Coudert
authors.forename: Caroline
authors.initials: C
authors.lastname: Mellot-Draznieks
authors.forename: Alain H
authors.initials: AH
authors.lastname: Fuchs
authors.forename: Anne
authors.initials: A
authors.lastname: Boutin