Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions

In this manuscript, we use a combination of Car–Parrinello molecular dynamics (CPMD) and ReaxFF reactive molecular dynamics (ReaxFF-MD) simulations to study the brown coal–water interactions and coal oxidation. Our Car–Parrinello molecular dynamics simulation results reveal that hydrogen bonds domin...

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Detalles Bibliográficos
Autores principales: Yu, Shi, Chu, Ruizhi, Li, Xiao, Wu, Guoguang, Meng, Xianliang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8774729/
https://www.ncbi.nlm.nih.gov/pubmed/35052097
http://dx.doi.org/10.3390/e24010071

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8774729/
https://www.ncbi.nlm.nih.gov/pubmed/35052097
http://dx.doi.org/10.3390/e24010071

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