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Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study

The effects of external electric field (Efield) on chemical reactions were studied with the reactive molecular dynamics (ReaxFF MD) simulations by using the oxidation of toluene as a model system. We observed that Efields may greatly enhance the oxidation rate of toluene. The initial reaction time o...

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Detalles Bibliográficos
Autores principales:	Tan, Shen, Xia, Tao, Shi, Yao, Pfaendtner, Jim, Zhao, Shuangliang, He, Yi
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5431755/ https://www.ncbi.nlm.nih.gov/pubmed/28490798 http://dx.doi.org/10.1038/s41598-017-01945-4

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