Abstract: Abstract 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 ra...
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Topics: 
Organic chemistry