Investigation of the interaction between vitrinite and inertinite of Xinjiang Wucaiwan coal in pyrolysis by ReaxFF molecular dynamics simulation

Fuel Communications

Qun Yang¹  Junqi Li²  Kaiyuan Shen³  Haizhou Chang³  Hongxiao Deng⁴ 

[1] Corresponding author.;College of Basic Science, University of Shanghai for Science and Technology, Shanghai 200093, China;College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China;Department of Forensic Toxicology, Shanghai Key Laboratory of Forensic Medicine, Shanghai Forensic Service Platform, Institute of Forensic Science, Ministry of Justice, PRC, Shanghai, China;

关键词: Vitrinite;    Inertinite;    ReaxFF;    Pyrolysis;    Interaction;   

DOI  :  

来源: DOAJ

【 摘 要 】

The interaction mechanism between vitrinite and inertinite of Xinjiang Wucaiwan coal during coal pyrolysis was investigated via ReaxFF molecular dynamics simulation. The results indicated that the interaction reactions between vitrinite and inertinite of Wucaiwan coal could be divided into three categories: (1) two active hydrogen atoms respectively heated out of the two macromolecular structures and interacted with each other, producing H2; (2) the aliphatic hydrocarbon free radicals, oxygen-containing radicals and other small free radical fragments consisting of cyclic structure that are generated by the cracking of vitrinite macromolecule and interacted with radicals belonging to the inertinite macromolecule and formed new interaction products; (3) residual fragments of the vitrinite and inertinite macromolecules combined with each other and formed a large molecular structure interaction product with more than 40 carbon atoms.

【 授权许可】

Unknown