Analysis of Chemical Reaction Process after Pentaerythritol Tetranitrate Hot Spot Ignition.

ABSTRACT: In this paper, ReaxFF force field combined with molecular dynamics method was used to study the ignition, deflagration, and detonation of pentaerythritol tetranitrate (PETN) induced by hot spots. The hot spot is 5.6% of the total volume. When the hot spot temperature is 1000 K, the deflagration and detonation of PETN cannot be observed in the simulation time of 200 ps. When the hot spot temperature is 2000 K, it corresponds to the heating time of 20 to 50 ps, deflation and detonation were observed. During hot spot ignition, the products of decomposition of the condensed phase PETN are dominated by NO₂ and HONO. The energy required for the C-C bond and C-ONO₂ bond cleavage in PETN is high, resulting in only a small amount of CH₂O and NO₃ during th

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC7675531 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature