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

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 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.