Study on the Influence of Porous Gel on Coal Pyrolysis Performance Based on Experiments and Molecular Simulation

Studying the kinetics of pyrolysis in pure coals and mixed coals (coals treated with porous gel) holds immense significance in effectively preventing and controlling the spontaneous combustion occurrences in coal. Firstly, porous gel materials were prepared based on physical mixing and chemical crosslinking reaction. Then, based on the thermogravimetric analysis method, the pyrolysis mechanism of porous gel in coal was studied using Flynn-Wall-Ozawa(FWO), Kissinger-Akahira-Sunose(KAS) and Coats Redfern models. Determine the mechanism of coal pyrolysis reaction using the Reaxx FF MD reaction mechanics model. Finally, the inhibition mechanism of porous gel on coal is analyzed through leading temperature rise experiment. The main reaction mechanisms of coal pyrolysis are the diffusion model in the low-conversion-rate range (D4), the R2 and R3 in the high-conversion-rate range, and the Avrami erofeev model (A2, A3). The molecular simulation results indicate that increasing the heating rate can accelerate the rate of coke cracking.