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...

Ausführliche Beschreibung

Bibliografische Detailangaben

Hauptverfasser:	Shi Yu, Ruizhi Chu, Xiao Li, Guoguang Wu, Xianliang Meng
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	MDPI AG 2021-12-01
Schriftenreihe:	Entropy
Schlagworte:	ReaxFF CPMD brown coal oxidation ab initio molecular dynamics
Online-Zugang:	https://www.mdpi.com/1099-4300/24/1/71
Tags:	Tag hinzufügen Keine Tags, Fügen Sie das erste Tag hinzu!