Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char

doi:10.1016/j.fuproc.2019.106305

	Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char
	Hong, Dikun 2; Si, Ting 2; Li, Xiaoxia 1; Guo, Xin 2
刊名	FUEL PROCESSING TECHNOLOGY
	2020-03-01
卷号	199 页码:10
关键词	Oxy-fuel combustion Zhundong coal char CO2 gasification Reactive force field
ISSN号	0378-3820
DOI	10.1016/j.fuproc.2019.106305
英文摘要	In this paper, the effect of CO2 gasification on the oxy-fuel combustion of Zhundong coal char was studied by reactive molecular dynamic (ReaxFF-MD) method combined with experiments. The structural representation of Zhundong coal char was constructed based on experimental analysis. ReaxFF simulations of char combustion in O-2/N-2 and O-2/CO2 environments at various conditions were carried out to investigate the effect of CO2 on the conversion of char. The flat-flame entrained flow experiments were also performed to compare with the ReaxFF MD simulations. The results showed that CO2 reduced the diffusion rate of O-2 and thus inhibited the oxidation rate of char. However, the total carbon consumption of char was found to be increased by the CO2 gasification reaction, especially at low O-2 concentration at high temperatures. The contributions of CO2 gasification to the total carbon consumption of char at 3500 K were 51.38%, 34.74% and 19.88% in 5%, 10% and 20% O-2 concentrations, respectively. The activation energy of CO2 gasification was determined as 250 kJ/mol in the temperature range of 3000-3500 K. Finally, the detailed and dynamical description of CO2 gasification reaction pathways were revealed in atomic scale. CO2 molecule was initially adsorbed on the active carbon site, and then the C-O bond broken resulting in the formation of CO.
资助项目	National Natural Science Foundation of China[51876073] ; National Key R&D Program of China[2016YFE0102500] ; Foundation of State Key Laboratory of Coal Combustion[FSKLCCA1903]
WOS关键词	PULVERIZED COAL ; FORCE-FIELD ; HIGH-TEMPERATURE ; SULFUR REMOVAL ; PETROLEUM COKE ; LIGNITE-CHAR ; REAXFF ; PYROLYSIS ; KINETICS ; MECHANISMS
WOS研究方向	Chemistry ; Energy & Fuels ; Engineering
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000513295200035
资助机构	National Natural Science Foundation of China ; National Key R&D Program of China ; Foundation of State Key Laboratory of Coal Combustion
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/39332]
专题	中国科学院过程工程研究所
通讯作者	Guo, Xin
作者单位	1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Energy & Power Engn, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
推荐引用方式 GB/T 7714	Hong, Dikun,Si, Ting,Li, Xiaoxia,et al. Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char[J]. FUEL PROCESSING TECHNOLOGY,2020,199:10.
APA	Hong, Dikun,Si, Ting,Li, Xiaoxia,&Guo, Xin.(2020).Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char.FUEL PROCESSING TECHNOLOGY,199,10.
MLA	Hong, Dikun,et al."Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char".FUEL PROCESSING TECHNOLOGY 199(2020):10.