Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response

Félix Mouhat (1) , David Bousquet (2) , Anne Boutin (2) , Lila Bouëssel Du Bourg (1) , François-Xavier Coudert (1) , Alain Fuchs (1)

1 IRCP - Institut de Recherche de Chimie Paris
2 PASTEUR - Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)

We demonstrate here that microporous materials can exhibit softening upon adsorption of guest molecules, at low to intermediate pore loading, in parallel to the pore shrinking that is well-known in this regime. This novel and counterintuitive mechanical response was observed through molecular simulations of both model pore systems (such as slit pore) and real metal–organic frameworks. It is contrary to common belief that adsorption of guest molecules necessarily leads to stiffening due to increased density, a fact that we show is the high-loading limit of a more complex behavior: a nonmonotonic softening-then-stiffening.

Domaines: Chimie théorique et/ou physique; Matériaux

Félix Mouhat, David Bousquet, Anne Boutin, Lila Bouëssel Du Bourg, François-Xavier Coudert, et al.. Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response. Journal of Physical Chemistry Letters, 2015, 6 (21), pp.4265-4269. ⟨10.1021/acs.jpclett.5b01965⟩. ⟨hal-02115286⟩