Exploring the Thermodynamic Criteria for Responsive Adsorption Processes

Jack Evans, Simon Krause, S. Kaskel, Martin Sweatman, Lev Sarkisov

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

We describe a simple 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 simple 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 certain metal-organic frameworks, especially the recently discovered effect of negative gas adsorption (NGA). We identify the key parameters required for
the model to generate interesting 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 new responsive porous materials and the discovery of entirely new
adsorption processes.
Original languageEnglish
JournalChemical Science
DOIs
Publication statusPublished - Apr 2019

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