Buckybomb: Reactive Molecular Dynamics Simulation

Abstract

Energetic materials, such as explosives, propellants, and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special group because of the high density of energetic covalent bonds. The reactive molecular dynamics (ReaxFF) study of nitrofullerene decomposition reported here provides a detailed chemical mechanism of explosion of a nanoscale carbon material. Upon initial heating, C60(NO2)12 disintegrates, increasing temperature and pressure by thousands of Kelvins and bars within tens of picoseconds. The explosion starts with NO2 group isomerization into C-O-N-O, followed by emission of NO molecules and formation of CO groups on the buckyball surface. NO oxidizes into NO2, and C60 falls apart, liberating CO2. At the highest temperatures, CO2 gives rise to diatomic carbon. The study shows that the initiation temperature and released energy depend strongly on the chemical composition and density of the material.

Highly energetic compositions based on functionalized carbon nanomaterials

“…114 Theoretical investigation T o , onset temperature of the peaks; T p , peak temperature of thermal events; ΔH, heat release in J g shows that explosion of PF starts with NO 2 group isomerization into C-O-N-O, followed by emission of NO molecules and formation of CO groups on the buckyball surface. 266 Fig. 34.…”

Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol

“…In the process of ReaxFF emulations, the entire atoms were considered individual interactive centers, and the transient dot electric charge on every atom was identi ed by the static electric eld owing to the entire charges around 15 . Chaban et al [15][16][17][18] elucidated the methods of ReaxFF MD in a detailed way, and such a method was successfully used in the past to tackle numerous intricate challenges. For that reason, ReaxFF MD is leveraged to depict the forces on the atoms within the C/H/O/N system herein.…”

Comprehensive Review on Various Instabilities in Semiconductor Quantum Plasma

“…With the arrival of laser, the study of parametric excitation gained new momentum as it could be tuned over a wide range of frequencies, through mixing of two or many pump frequencies and splitting of pump frequencies [181][182][183][184]. This interesting process in the semiconductor plasma plays an important role in manufacturing of low noise amplifiers and oscillators [185,186]. In the low loss optical switching in semiconductors, this process is widely used [187].…”