Exploring the thermodynamic criteria for responsive adsorption processes
Evans JD, Krause S, Kaskel S, Sweatman MB, Sarkisov L (2019)
Publication Type: Journal article
Publication year: 2019
Journal
Book Volume: 10
Pages Range: 5011-5017
Journal Issue: 19
DOI: 10.1039/c9sc01299k
Abstract
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.
Involved external institutions
Germany (DE)
United Kingdom (GB)How to cite
APA:
Evans, J.D., Krause, S., Kaskel, S., Sweatman, M.B., & Sarkisov, L. (2019). Exploring the thermodynamic criteria for responsive adsorption processes. Chemical Science, 10(19), 5011-5017. https://doi.org/10.1039/c9sc01299k
MLA:
Evans, Jack D., et al. "Exploring the thermodynamic criteria for responsive adsorption processes." Chemical Science 10.19 (2019): 5011-5017.
BibTeX: Download