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Title: Oxidation dynamics of aluminum nanorods

Aluminum nanorods (Al-NRs) are promising fuels for pyrotechnics due to the high contact areas with oxidizers, but their oxidation mechanisms are largely unknown. Here, reactive molecular dynamics simulations are performed to study thermally initiated burning of oxide-coated Al-NRs with different diameters (D = 26, 36, and 46 nm) in oxygen environment. We found that thinner Al-NRs burn faster due to the larger surface-to-volume ratio. The reaction initiates with the dissolution of the alumina shell into the molten Al core to generate heat. This is followed by the incorporation of environmental oxygen atoms into the resulting Al-rich shell, thereby accelerating the heat release. These results reveal an unexpectedly active role of the alumina shell as a “nanoreactor” for oxidation.
Authors:
 [1] ; ; ;  [2]
  1. Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
  2. Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Chemical Engineering and Materials Science, Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242 (United States)
Publication Date:
OSTI Identifier:
22412713
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM; ALUMINIUM OXIDES; ATOMS; COMPUTERIZED SIMULATION; DISSOLUTION; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; OXIDATION; OXIDIZERS; OXYGEN; SURFACES