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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Bibliografiske detaljer

Principais autores:	Shi Yu, Ruizhi Chu, Xiao Li, Guoguang Wu, Xianliang Meng
Format:	Artigo
Sprog:	Inglês
Udgivet:	MDPI AG 2021-12-01
Serier:	Entropy
Fag:	ReaxFF CPMD brown coal oxidation ab initio molecular dynamics
Online adgang:	https://www.mdpi.com/1099-4300/24/1/71
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