Generating a skeleton reaction network for reactions of large-scale ReaxFF MD pyrolysis simulations based on a machine learning predicted reaction class

-paraffins, iso-paraffins, cycloparaffins, olefins, and aromatics in RP-3 pyrolysis were obtained. The reaction class ratios and product species ratios in the obtained skeleton reaction network provide comprehensive intuitive insight into global pyrolysis chemistry. SRG-Reax has the potential to obtain relatively complete skeleton reaction networks for the pyrolysis of hydrocarbon fuel, polymers, biomass, coal, and more.