Issue 19, 2019

Exploring the thermodynamic criteria for responsive adsorption processes


We describe a general model to explore responsive adsorption processes in flexible porous materials. This model combines mean field formalism of the osmotic potential, classical density functional theory of adsorption in slit pore models and generic potential functions which represent the Helmholtz free energy landscape of a porous system. Using this model, we focus on recreating flexible adsorption phenomena observed in prototypical metal–organic frameworks, especially the recently discovered effect of negative gas adsorption (NGA). We identify the key characteristics required for the model to generate unusual adsorption processes and subsequently employ an extensive parametric study to outline conditions under which gate-opening and NGA are observed. This powerful approach will guide the design of responsive porous materials and the discovery of entirely new adsorption processes.

Graphical abstract: Exploring the thermodynamic criteria for responsive adsorption processes

Supplementary files

Article information

Article type
Edge Article
15 Mar 2019
29 Mar 2019
First published
15 Apr 2019
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2019,10, 5011-5017

Exploring the thermodynamic criteria for responsive adsorption processes

J. D. Evans, S. Krause, S. Kaskel, M. B. Sweatman and L. Sarkisov, Chem. Sci., 2019, 10, 5011 DOI: 10.1039/C9SC01299K

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