Exploring the thermal decomposition and detonation mechanisms of 2,4-dinitroanisole by TG-FTIR-MS and molecular simulations.

ABSTRACT: 2,4-dinitroanisole (DNAN), an insensitive explosive, has replaced trinitrotoluene (TNT) in many melt-cast explosives to improve the safety of ammunition and becomes a promising material to desensitize novel explosives of high sensitivity. Here, we combine thermogravimetric-Fourier transform infrared spectrometry-Mass spectrometry (TG-FTIR-MS), density functional theory (DFT), and ReaxFF molecular dynamics (MD) to investigate its thermal decomposition and detonation mechanisms. As revealed by TG-FTIR-MS, the thermal decomposition of DNAN starts at ca. 453 K when highly active NO₂ is produced and quickly converted to NO resulting in the formation of a large amount of Ph(OH)(OH₂)OCH₃⁺. DFT calculations show that the activation energy of DNAN

SUBMITTER: Yang N 

PROVIDER: S-EPMC11003239 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature