Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response

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• 作者：F茅lix Mouhat ; David Bousquet ; Anne Boutin ; Lila Bou毛ssel du Bourg ; Fran莽ois-Xavier Coudert ; Alain H. Fuchs
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：November 5, 2015
• 年：2015
• 卷：6
• 期：21
• 页码：4265-4269
• 全文大小：319K
• ISSN：1948-7185

文摘

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鈥搊rganic 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.