Reactive Molecular Dynamics Simulation of a Buckybomb

TL;DR

This paper presents a detailed reactive molecular dynamics simulation revealing the chemical mechanism and conditions of nanoscale explosive decomposition in nitro-fullerene, providing insights for controlling nanoscale combustion and detonation.

Contribution

First detailed chemical mechanism of nanoscale explosive decomposition of nitro-fullerene using reactive molecular dynamics.

Findings

Disintegration of C60(NO2)12 causes rapid temperature and pressure rise.

Explosion involves NO2 isomerization, NO emission, and CO2 release.

Initiation temperature and energy release depend on composition and density.

Abstract

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 high density of energetic covalent bonds. The reactive molecular dynamics study of nitro-fullerene decomposition reported here provides, for the first time, 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 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. The established explosion mechanism provides guidelines for control of combustion and detonation on the nanoscale.