Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session K45: Energy - Storage and Conversion at Interfaces
3:00 PM–5:48 PM,
Tuesday, March 7, 2023
Room: Room 315
Sponsoring
Unit:
GERA
Chair: Joseph Dura, National Institute of Standards and Technology
Abstract: K45.00011 : Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets*
5:00 PM–5:12 PM
Presenter:
J. Ilja Siepmann
(University of Minnesota)
Authors:
J. Ilja Siepmann
(University of Minnesota)
Roshan Patel
(University of Minnesota)
Jesse Prelesnik
(University of Minnesota)
Michael Tsapatsis
(Johns Hopkins University)
reactor−separator process. Monte Carlo simulations in the isobaric−isothermal Gibbs ensemble (GEMC) are used to probe the selective adsorption behavior for these mixtures. Molecular dynamics simulations in the canonical ensemble are carried out to examine the transport behavior at loadings obtained from the GEMC simulations. Our results show that bulk MFI and the nanosheets with explicit surface silanols are highly selective toward ammonia adsorption, but selectivity decreases with increasing temperature. Conversely, the diffusion selectivities toward ammonia are more favorable at process-relevant temperatures. Analysis of simulation trajectories provides insights on the higher selectivity observed for the nanosheets.
*This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Awards DE-SC0021268 (bulk MFI and single nanosheet)and DE-SC0023403 (nanosheet stacks). Computational resources, in part, were provided by the Minnesota Supercomputing Institute at the University of Minnesota.
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