Buckybomb: Reactive Molecular Dynamics Simulation.
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.
†Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280 São José dos Campos, São Paulo, Brazil.|‡Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.
Vitaly V
VV
Chaban
‡Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.
Eudes Eterno
EE
Fileti
‡Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.
Oleg V
OV
Prezhdo
ReaxFF; explosive; fullerene; molecular dynamics; reaction