Study on Pyrolysis Characteristics of SF(6) in a Trace-Oxygen (O(2)) Environment: ReaxFF(SFO) Force Field Optimization and Reactive Molecular Dynamics Simulation

[Image: see text] The ReaxFF(SFO) force field for a SF(6)–O(2) system is developed based on the density functional theory (DFT) calculation data. Then, a series of molecular dynamics (MD) simulations were performed. The results show that the main oxygen-containing compounds that appeared in the MD s...

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Detalles Bibliográficos
Autores principales: Liu, Heng, Wang, Jian, Wang, Jingrui, Hu, Qi, Chang, Yanan, Li, Qingmin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7581245/
https://www.ncbi.nlm.nih.gov/pubmed/33110979
http://dx.doi.org/10.1021/acsomega.0c03214

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7581245/
https://www.ncbi.nlm.nih.gov/pubmed/33110979
http://dx.doi.org/10.1021/acsomega.0c03214

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