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

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

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 mineral. Comparisons...

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Bibliographic Details
Main Authors:	Zeitler, T., Greathouse, J., Gale, Julian, Cygan, R.
Format:	Journal Article
Published:	American Chemical Society 2014
Online Access:	http://hdl.handle.net/20.500.11937/41234

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