Adsorption thermodynamics plays an important role in applications of nanoporous zeolites and metal-organic frameworks (MOFs) in areas such as molecular separations, gas storage, and catalysis. Atmospheric water harvesting and carbon capture are important potential applications of nanoporous materials where adsorption of water plays an important role. Water adsorption isotherms often display hysteresis, in which the adsorption and desorption branches of the adsorption isotherm do not trace one another. Adsorption of water can also be sensitive to adsorbent flexibility, either local or global (as in framework phase transitions). This talk will discuss how molecular simulation can provide new insights into adsorption hysteresis and the effects of framework flexibility on adsorption of water and other species in MOFs and related materials. Connections between adsorption thermodynamics and the thermodynamics of more familiar bulk vapor-liquid equilibria will be highlighted.
Randy Snurr is the John G. Searle Professor of Chemical and Biological Engineering at Northwestern University, where he served as Department Chair from 2017 to 2023. He holds BSE and PhD degrees in chemical engineering from the University of Pennsylvania and the University of California, Berkeley, respectively. He performed post-doctoral research at the University of Leipzig in Germany supported by a fellowship from the Alexander von Humboldt Foundation. Other honors include the Institute Award for Excellence in Industrial Gases Technology from the American Institute of Chemical Engineers, the Ernest W. Thiele Award from the Chicago Section of AIChE, and election as a corresponding member of the Saxon Academy of Sciences and Humanities. He has been named a Highly Cited Researcher by Clarivate Analytics from 2014 to 2023. He served as a Senior Editor for the Journal of Physical Chemistry and is currently on the advisory boards of several journals. His research interests include development of new nanoporous materials for solving energy and sustainability problems, molecular simulation, machine learning, adsorption separations, diffusion in nanoporous materials, and catalysis.