Computational Study of the Decomposition of Cyclotetramethylenetetranitramine under Impact, Friction, and Electric Fields

Abstract

Organic CHNO-containing high energy density materials have been widely used for storing large amounts of the chemical energies which can be rapidly transformed into heat upon various external perturbations during detonation. The sensitivity of the energetic materials is subjected to considerable concern for safety and maintenance. Periodic density functional theory with the all-electron basis sets were employed in this work to unravel the impact, friction, and electric-fields induced decomposition of HMX. The minimum energy paths for the N−NO2homolysis reactions of HMX in the bulk and gas phases were obtained. The surface-enhanced effect on the decomposition of HMX were calculated for both (010) and (100) surfaces. A general theoretical scheme has been proposed to assess the intrinsic mechanic and electrostatic sensitivities of the pure energetic materials.