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Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces

[Image: see text] We introduce a nonbonded three-body harmonic potential energy term for Mg–O–H interactions for improved edge surface stability in molecular simulations. The new potential term is compatible with the Clayff force field and is applied here to brucite, a layered magnesium hydroxide mi...

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Detalles Bibliográficos
Autores principales:	Zeitler, Todd R., Greathouse, Jeffery A., Gale, Julian D., Cygan, Randall T.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3993912/ https://www.ncbi.nlm.nih.gov/pubmed/24803972 http://dx.doi.org/10.1021/jp411092b

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