Tschauner, O. and Kiefer, B. and Nicol, M. and Sinogeikin, S. and Kumar, R. and Cornelius, A. (2011) Lithium hydroxide dihydrate: A new type of icy material at elevated pressure. Journal of Chemical Physics, 134 (4). Art. No. 044526. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:20110318-102539449
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Abstract
We show that, in addition to the known monohydrate, LiOH forms a dihydrate at elevated pressure. The dihydrate involves a large number of H-bonds establishing chains along the <001> direction. In addition, the energy surface exhibits a saddle point for proton locations along certain O interatomic distances, a feature characteristic for superprotonic conductors. However, MD simulations indicate that LiOH·2H_2O is not a superprotonic conductor and suggest the relevant interpolyhedral O–O distances being too large to allow for proton transfer between neighboring Li-coordinated polyhedra at least on the time scale of the MD-simulations.
| Item Type: | Article | ||||||||
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| Additional Information: | © 2011 American Institute of Physics. Received 19 August 2010; accepted 29 December 2010; published online 28 January 2011. This work was supported through the NNSA Cooperative Agreement DE-FC52–06NA27684 and Department of Energy (DOE) Award DE-FG36–05GO08502 for hydrogen fuel cells and storage technology. Use of the HPCAT facility was supported by DOE-BES, DOE-NNSA, National Science Foundation (NSF), DOD-TACOM, and the W.M. Keck Foundation. APS is supported by DOE-BES under Contract No. W-31–109-Eng-38. | ||||||||
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| Subject Keywords: | bond lengths, chemical exchanges, hydrogen bonds, lithium compounds, molecular dynamics method | ||||||||
| Classification Code: | PACS: 34.20.Cf, 33.15.Dj, 33.15.Fm | ||||||||
| Record Number: | CaltechAUTHORS:20110318-102539449 | ||||||||
| Persistent URL: | http://resolver.caltech.edu/CaltechAUTHORS:20110318-102539449 | ||||||||
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| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||
| ID Code: | 22973 | ||||||||
| Collection: | CaltechAUTHORS | ||||||||
| Deposited By: | Benjamin Perez | ||||||||
| Deposited On: | 18 Mar 2011 21:59 | ||||||||
| Last Modified: | 26 Dec 2012 13:05 |
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