Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

BACKGROUND: Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite [α-Fe(OOH)]. Ab initio molecular dynamics (AIMD) simulations of the goethite α-FeOOH (100) surface and the structure, water bond formation and d...

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Detalles Bibliográficos
Autores principales: Chen, Ying, Bylaska, Eric J., Weare, John H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5374091/
https://www.ncbi.nlm.nih.gov/pubmed/29086806
http://dx.doi.org/10.1186/s12932-017-0040-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5374091/
https://www.ncbi.nlm.nih.gov/pubmed/29086806
http://dx.doi.org/10.1186/s12932-017-0040-5

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