Study on the formation process of soot from 2,5-dimethylfuran pyrolysis by ReaxFF molecular dynamics

Furan derivatives (derived from biomass) play a significant role in the biofuel technology. In this paper, the molecular dynamics simulation of the force field of the ReaxFF molecular reaction was used to comprehensively study the chemical kinetic mechanism of soot formation during pyrolysis of 2,5-dimethylfuran. It was found that pyrolysis of 2,5-dimethylfuran in the initial stage can generate many soot precursors, which paves the way for its rapid formation of soot. After that, according to the evolution process of the physical and chemical properties of the largest molecule in the system, the formation process of 2,5-dimethylfuran soot was divided into four processes. These were the formation of the initial ring, the formation and growth of polycyclic aromatic hydrocarbons, the formation of the initial soot, and the growth and graphitization of soot. In the formation of soot, the number of ring-like groups containing aliphatic chains generated in the system was much larger than that of benzene rings and cyclopentadiene. This played a crucial role in the further formation of polycyclic aromatic hydrocarbons with aliphatic chains. In addition, we explored temperature effects and found that higher temperatures can accelerate the formation of soot, which is consistent with experimental findings.

Automated summary

In this study, the ReaxFF molecular dynamics simulation was used to investigate the chemical kinetics of soot formation during the pyrolysis of 2,5-dimethylfuran. It was found that the pyrolysis produced numerous soot precursors, leading to rapid formation of soot. The formation process of 2,5-dimethylfuran soot was divided into four stages: initial ring formation, growth of polycyclic aromatic hydrocarbons, initial soot formation, and growth and graphitization of soot. The presence of aliphatic chains played a crucial role in the formation of polycyclic aromatic hydrocarbons. Additionally, higher temperatures were found to accelerate soot formation, consistent with experimental findings.