Lithium Hydroxide Dihydrate: A New Type of Icy Material at Elevated Pressure
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 di...
Main Authors: | , , , , , |
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Other Authors: | |
Format: | Text |
Language: | English |
Published: |
2011
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Subjects: | |
Online Access: | http://www.dtic.mil/docs/citations/ADA555769 http://oai.dtic.mil/oai/oai?&verb=getRecord&metadataPrefix=html&identifier=ADA555769 |
Summary: | 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 2H2O 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. Pub. in the Journal of Chemical Physics, v134, p044526-1/044526-5, 2011. Sponsored in part by DOE grant no. |
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