Thermal hazard and kinetic study of 5-(2-pyrimidyl) tetrazole based on deconvolution procedure

Abstract

Abstract During the past decades, considerable effort has been focused on the development of nitrogen-rich high-energy density compounds (HEDCs). In this research, 5-(2-pyrimidyl) tetrazole (Hpymtz), an energetic potential heterocyclic compound which may lead to serious explosions due to the thermal decomposition, was prepared from NaN3 and 2-cyanopyrimidine and characterized by IR spectroscopy. Thermokinetics characteristics of Hpymtz were studied by differential scanning calorimetry (DSC). A better approach to non-isothermal kinetics was applied to overcome the insufficiency of the traditional kinetic method, which oversimplified the process having complex behaviors. Fraser–Suzuki (FS) function was used to gain insights into reaction mechanisms and a complete kinetic description after deconvolution steps. Based on the results of the deconvolution method, kinetic parameters for two decomposition processes were obtained by Kissinger method, Ozawa method and Starink method after deconvolution steps. Self-accelerated decomposition temperature (TSADT), thermal ignition temperature (TTIT), critical temperature of thermal explosion (Tb), enthalpy of activation (ΔH≠), entropy of activation (ΔS≠), and free energy of activation (ΔG≠) were obtained by experiment data from DSC. The kinetics and thermodynamic properties serve as a theoretical basis for the production, transportation, and application of tetrazole materials.