LAUSR

Deep understanding of the detailed coal pyrolysis process is very important for clean coal utilization. The overall stages in coal pyrolysis were investigated by ReaxFF MD simulations of large-scale coal models combined with reaction analysis of a cheminformatics approach. Analysis of slow heat-up ReaxFF molecular dynamics (MD) simulations shows that the Liulin coal pyrolysis process can be divided into four stages based on the thermal cleavage of bridge bonds: the activation stage of the coal structure (Stage-I), the primary pyrolysis stage (Stage-IIA), the secondary pyrolysis stage (Stage-IIB), and the recombination dominated stage (Stage-III). The transition from the dominant cleavage of the ether bridged bond into breaking of the aliphatic bridged bonds corresponds to the transition of Stage-IIA to Stage-IIB in Liulin bituminous coal pyrolysis. Further investigation of the relationship between radicals and gas production suggests that temperatures for the transition of gas generation rates can be used...