Kinetics and mechanism of the exothermic first-stage decomposition reaction of 1,3-bis(2,2,2-trinitroethyl)-1,3-diazacyclopentanone-2

Abstract

The thermal behavior, mechanism and kinetic parameters of the exothermic first-stage decomposition reaction of the title compound in a temperature-programmed mode have been investigated by means of DSC, TG-DTG and IR. The reaction mechanism was proposed. The kinetic model function in differential form, apparent activation energy ( E a) and pre-exponential factor ( A) of this reaction are (1− α) 2, 178.41 kJ mol −1 and 10 17.06 s −1, respectively. The critical temperature of thermal explosion of the compound is 184.99 °C. The values of Δ S ≠, Δ H ≠ and Δ G ≠ of this reaction are 91.54 J mol −1 K −1, 176.86 kJ mol −1 and 135.83 kJ mol −1, respectively.