Kim, Hyungjun and Deng, Wei-Qiao and Goddard, William A., III and Jang, Seung Soon and Davis, Mark E. and Yan, Yushan (2009) Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation. Journal of Physical Chemistry C, 113 (3). pp. 819-826. ISSN 1932-7447. doi:10.1021/jp804873s. https://resolver.caltech.edu/CaltechAUTHORS:KIMjpcc09
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Abstract
To investigate the effect of hydration on the diffusion of sodium ions through the aluminum-doped zeolite BEA system (Si/Al = 30), we used the grand canonical Monte Carlo (GCMC) method to predict the water absorption into aluminosilicate zeolite structure under various conditions of vapor pressure and temperature, followed by molecular dynamics (MD) simulations to investigate how the sodium diffusion depends on the concentration of water molecules. The predicted absorption isotherm shows first-order-like transition, which is commonly observed in hydrophobic porous systems. The MD trajectories indicate that the sodium ions diffuse through zeolite porous structures via hopping mechanism, as previously discussed for similar solid electrolyte systems. These results show that above 15 wt % hydration (good solvation regime) the formation of the solvation cage dramatically increases sodium diffusion by reducing the hopping energy barrier by 25% from the value of 3.8 kcal/mol observed in the poor solvation regime.
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Additional Information: | © 2008 American Chemical Society. Publication Date (Web): December 24, 2008. This research was supported in part by the Department of Energy (DE-FG02-05ER15716, William S. Millman). The facilities of the Materials and Process Simulation Center used for these studies were supported by DURIP-ARO, DURIP-ONR. | ||||||||||
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Subject Keywords: | MOLECULAR-DYNAMICS SIMULATIONS; POLYMER ELECTROLYTE MEMBRANES; FUEL-CELLS; NANOPHASE-SEGREGATION; BETA-ALUMINA; FORCE-FIELD; ADSORPTION; TRANSPORT; HYDRATION; NA+-ZEOLITE-4A | ||||||||||
Issue or Number: | 3 | ||||||||||
DOI: | 10.1021/jp804873s | ||||||||||
Record Number: | CaltechAUTHORS:KIMjpcc09 | ||||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:KIMjpcc09 | ||||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||
ID Code: | 13531 | ||||||||||
Collection: | CaltechAUTHORS | ||||||||||
Deposited By: | Jason Perez | ||||||||||
Deposited On: | 04 May 2009 21:55 | ||||||||||
Last Modified: | 08 Nov 2021 22:38 |
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