Mechanisms and kinetics of initial pyrolysis and combustion reactions of 1,1-diamino-2,2-dinitroethylene from density functional tight-binding molecular dynamics simulations

Dong Xiang, Weihua Zhu
2019 Canadian journal of chemistry (Print)  
: Density functional tight-binding molecular dynamics was used to study the mechanisms and kinetics of initial pyrolysis and combustion reactions of isolated and multimolecular FOX-7. Based on the thermal cleavage of bridge bonds, the pyrolysis process of FOX-7 can be divided into three stages. However, the combustion process can be divided into five decomposition stages, which is much more complex than the pyrolysis reactions. The vibrations in the mean temperature contain nodes signifying the
more » ... formation of new products and thereby the transitions between the various stages in the pyrolysis and combustion processes. Activation energy and pre-exponential factor for the pyrolysis and combustion reactions of FOX-7 were obtained from the kinetic analysis. It is found that the activation energy of its pyrolysis and combustion reactions are very low, making both of them take place fast. Our simulations provide a first atomic-level look at the full dynamics of the complicated pyrolysis and combustion process of FOX-7.
doi:10.1139/cjc-2019-0141 fatcat:3evwyw3ctvbvxleifpeban2uni