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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...

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Detalles Bibliográficos
Autores principales:	Wang, Wenqing, Li, Zongxiang, Ding, Cong, Lu, Bing, Yu, Jingxiao, Zhang, Hongjie
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

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