Exploring the thermodynamic criteria for responsive adsorption processes

Jack D. Evans, Simon Krause, Stefan Kaskel, Martin B. Sweatman, Lev Sarkisov

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)5011-5017
JournalChemical Science
Issue number19
Publication statusPublished - 21 May 2019


Dive into the research topics of 'Exploring the thermodynamic criteria for responsive adsorption processes'. Together they form a unique fingerprint.

Cite this