Maqola

Buckybomb: Reactive Molecular Dynamics Simulation

Vitaly V. ChabanDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, United StatesEudes Eterno FiletiDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, United StatesOleg V. PrezhdoDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, United States

2015en

ABI

Annotatsiya

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.

Hali tarjima qilinmagan

Identifikatorlar

DOI: 10.1021/acs.jpclett.5b00120

Iqtiboslar va manbalar

2 ta iqtibos0 ta foydalanilgan manba

Koʻrsatkichlar — AkademScholar