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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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| 出版年: | ACS Omega |
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| 主要な著者: | , , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
American Chemical Society
2020
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| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7581245/ https://ncbi.nlm.nih.gov/pubmed/33110979 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c03214 |
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