Molecular dynamics simulations of the first reactions in nitrate ester-based explosives

摘要

Reactive quantum molecular dynamics (QMD) simulations have been performed to understand features of the response of a series of PETN derivatives under impact tests. Liquid PETN and the PETN derivatives PETN-CH, PETN-CMe, and PETN-CNH_2 were studied at ambient density with initial temperatures of 1200 and 1400 K, that is, under 'cook-off'-like conditions, to mimic the low pressure conditions accessed in drop weight tests. The reactive QMD simulations were performed using semi-empirical density functional tight binding theory (DFTB). Our DFTB parameterization was validated against published reaction energies for PETN. The QMD simulations revealed notable differences in the initial chemical events and performance of the PETN-based materials that we correlate with recent experimental data.