Thermal decomposition hazards study of 2,2′-azodi (2-methylbutyronitrile)

The thermal decomposition process of 2,2′-azodi (2-methylbutyronitrile) (AMBN), a typical oilsoluble azo initiator, is accompanied by the release of highly toxic gases and the potential risk of ignition and explosion, bringing significant safety challenges in its chemical production, storage and transportation. The pyrolysis pathway and kinetic properties of AMBN were systematically investigated using ReaxFF-MD simulations and thermogravimetric analysis (TG/DTG). The simulation results showed that the azo bonds were preferentially broken at high temperatures, and small-molecule products such as N₂, HCN, and C₂H₂ were generated. The average apparent activation energy calculated based on conversion rate methods, such as the Flynn-Wall-Ozawa (FWO) and Kissinger-Akahira-Sunose (KAS) methods, was 102 kJ/mol, and the Coats-Redfern method showed that the second order (F2) model is the most suitable mechanistic function model for AMBN. This study provides a theoretical basis for the precise control and safety assessment of the thermal sensitivity of AMBN in industrial applications.