Polymerization Effects on the Decomposition of a Pyrazolo-Triazine at high Temperatures and Pressures.

ABSTRACT: 4-amino-3-aminopyrazole-8-trinitropyrazolo-[5, 1-c] [1, 2, 4]triazine (PTX, C₅H₂N₈O₆) has good detonation performance, thermal stability and low mechanical sensitivity, which endow it with good development prospects in insensitive ammunition applications. To study the effects of polymerization on the decomposition of PTX, the reaction processes of PTX at different conditions were simulated by quantum chemistry and molecular dynamics methods. In this paper, the effects of polymerization on the decomposition of PTX were studied in terms of species information, reaction path of PTX, bond formation and bond cleavage, evolution of small molecules and clusters, and kinetic parameters at different stages. The results show that under the high-temperature

SUBMITTER: Li Y 

PROVIDER: S-EPMC7155779 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature