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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...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | Sci Rep |
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| Κύριοι συγγραφείς: | , , , , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
Nature Publishing Group UK
2017
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5431755/ https://ncbi.nlm.nih.gov/pubmed/28490798 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-01945-4 |
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