Cargando…
Study on Reaction Sites of Active Structures in Coal Based on the ReaxFF Reactive Force Field
[Image: see text] To study the reaction paths and reaction mechanisms of the active structures in coal during the oxidation process, the oxygen-free pyrolysis and oxygen-containing combustion were simulated for nine active structures in coal based on the ReaxFF MD method. A separate simulation analy...
| Autores principales: | , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753503/ https://www.ncbi.nlm.nih.gov/pubmed/36530293 http://dx.doi.org/10.1021/acsomega.2c05796 |