Exploring the Thermodynamic Criteria for Responsive Adsorption Processes

18 March 2019, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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.


soft porous materials

Supplementary materials

article SI


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.