The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study

Fuel

Volumn 124, Issue , 2014, Pages 85-90

  He, Zhenghua ^a,b   Li, Xi Bo ^b,c   Liu, Li Min ^b   Zhu, Wenjun ^a  

^a INSTITUTE OF FLUID PHYSICS   (China)

^b BEIJING COMPUTATIONAL SCIENCE RESEARCH CENTER   (China)

^c Chengdu Green Energy and Green Manufacturing Technology R and D Center   (China)

Author keywords

Chain reaction; DFT; Gas explosion; Oxidation mechanism; ReaxFF

Indexed keywords

EID: 84894527628     PISSN: 00162361     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fuel.2014.01.070     Document Type: Article

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