Title: 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. Lastly, the study shows that the initiation temperature and released energy depend strongly on the chemical composition and density of the material.

Authors:

Chaban, Vitaly V. ^[1]; Fileti, Eudes Eterno ^[2]; Prezhdo, Oleg V. ^[2]

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+ Show Author Affiliations

1. 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
2. Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States

Publication Date:

Thu Feb 26 00:00:00 EST 2015

Research Org.:

Univ. of Rochester, NY (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES); Russian Science Foundation

OSTI Identifier:

1241924

Alternate Identifier(s):

OSTI ID: 1457334

Grant/Contract Number:  

SC0006527

Resource Type:

Published Article

Journal Name:

Journal of Physical Chemistry Letters

Additional Journal Information:

Journal Name: Journal of Physical Chemistry Letters Journal Volume: 6 Journal Issue: 5; Journal ID: ISSN 1948-7185

Publisher:

American Chemical Society

Country of Publication:

United States

Language:

English

Subject:

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY