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

Abstract 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 reacti...

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Autores principales:	Shen Tan, Tao Xia, Yao Shi, Jim Pfaendtner, Shuangliang Zhao, Yi He
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/22311c8d0a744e6383bfc9735231f036
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spelling	oai:doaj.org-article:22311c8d0a744e6383bfc9735231f0362021-12-02T11:51:02ZEnhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study10.1038/s41598-017-01945-42045-2322https://doaj.org/article/22311c8d0a744e6383bfc9735231f0362017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01945-4https://doaj.org/toc/2045-2322Abstract 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 of toluene is also reduced remarkably in Efields. A stronger Efield leads to a faster oxidation rate of toluene. Further studies reveal that the applying of a Efield may result in the oxidation of toluene at 2100 K which is otherwise not able to happen when the Efield is not present. The oxidation rate of toluene at 2100 K in a Efield is comparable with the oxidation rate of toluene at 2900 K when the Efield is not applied. In addition, Efields were observed to significantly enhance the occurrence of the initial radical generation for different pathways of toluene oxidation but they do not seem to favor any of the pathways. Finally, Efields do not seem to enhance the polarization of toluene during its transition state, which suggests that a polarizable charge equilibration method (PQEq) method might be needed to take the effects of Efields into consideration.Shen TanTao XiaYao ShiJim PfaendtnerShuangliang ZhaoYi HeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Shen Tan Tao Xia Yao Shi Jim Pfaendtner Shuangliang Zhao Yi He Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study
description	Abstract 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 of toluene is also reduced remarkably in Efields. A stronger Efield leads to a faster oxidation rate of toluene. Further studies reveal that the applying of a Efield may result in the oxidation of toluene at 2100 K which is otherwise not able to happen when the Efield is not present. The oxidation rate of toluene at 2100 K in a Efield is comparable with the oxidation rate of toluene at 2900 K when the Efield is not applied. In addition, Efields were observed to significantly enhance the occurrence of the initial radical generation for different pathways of toluene oxidation but they do not seem to favor any of the pathways. Finally, Efields do not seem to enhance the polarization of toluene during its transition state, which suggests that a polarizable charge equilibration method (PQEq) method might be needed to take the effects of Efields into consideration.
format	article
author	Shen Tan Tao Xia Yao Shi Jim Pfaendtner Shuangliang Zhao Yi He
author_facet	Shen Tan Tao Xia Yao Shi Jim Pfaendtner Shuangliang Zhao Yi He
author_sort	Shen Tan
title	Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study
title_short	Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study
title_full	Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study
title_fullStr	Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study
title_full_unstemmed	Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study
title_sort	enhancing the oxidation of toluene with external electric fields: a reactive molecular dynamics study
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/22311c8d0a744e6383bfc9735231f036
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Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study

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