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Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char
Hong, Dikun1; Si, Ting1; Li, Xiaoxia2; Guo, Xin1
2020-03-01
Source PublicationFUEL PROCESSING TECHNOLOGY
ISSN0378-3820
Volume199Pages:10
AbstractIn 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.
KeywordOxy-fuel combustion Zhundong coal char CO2 gasification Reactive force field
DOI10.1016/j.fuproc.2019.106305
Language英语
WOS KeywordPULVERIZED COAL ; FORCE-FIELD ; HIGH-TEMPERATURE ; SULFUR REMOVAL ; PETROLEUM COKE ; LIGNITE-CHAR ; REAXFF ; PYROLYSIS ; KINETICS ; MECHANISMS
Funding ProjectNational Natural Science Foundation of China[51876073] ; National Key R&D Program of China[2016YFE0102500] ; Foundation of State Key Laboratory of Coal Combustion[FSKLCCA1903]
WOS Research AreaChemistry ; Energy & Fuels ; Engineering
WOS SubjectChemistry, Applied ; Energy & Fuels ; Engineering, Chemical
Funding OrganizationNational Natural Science Foundation of China ; National Key R&D Program of China ; Foundation of State Key Laboratory of Coal Combustion
WOS IDWOS:000513295200035
PublisherELSEVIER
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/39333
Collection中国科学院过程工程研究所
Corresponding AuthorGuo, Xin
Affiliation1.Huazhong Univ Sci & Technol, Sch Energy & Power Engn, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
Recommended Citation
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.
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