Cargando…
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...
| Autores principales: | , , , , , |
|---|---|
| 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 |