We have investigated the decomposition and chemisorption of a 1,3,5-trinitro-1,3,5-triazine (RDX) molecule on Al(111) surface using molecular dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). The real-space DFT calculations are based on higher-order finite difference and norm-conserving pseudopotential methods. Strong attractive forces between oxygen and aluminum atoms break N–O and N–N bonds in the RDX and, subsequently, the dissociated oxygen atoms and NO molecules oxidize the Al surface. In addition to these Al surface-assisted decompositions, ring cleavage of the RDX molecule is also observed. These reactions occur spontaneously without potential barriers and result in the attachment of the rest of the RDX molecule to the surface. This opens up the possibility of coating Al nanoparticles with RDX molecules to avoid the detrimental effect of oxidation in high energy density material applications.
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21 June 2007
Research Article|
June 15 2007
1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: First-principles molecular dynamics study
Naoto Umezawa;
Naoto Umezawa
a)
Collaboratory for Advanced Computing and Simulations,
University of Southern California
, Los Angeles, California 90089-0242; Department of Chemical Engineering and Materials Science, University of Southern California
, Los Angeles, California 90089-0242; Department of Computer Science, University of Southern California
, Los Angeles, California 90089-0242; and Department of Physics and Astronomy, University of Southern California
, Los Angeles, California 90089-0242
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Rajiv K. Kalia;
Rajiv K. Kalia
Collaboratory for Advanced Computing and Simulations,
University of Southern California
, Los Angeles, California 90089-0242; Department of Chemical Engineering and Materials Science, University of Southern California
, Los Angeles, California 90089-0242; Department of Computer Science, University of Southern California
, Los Angeles, California 90089-0242; and Department of Physics and Astronomy, University of Southern California
, Los Angeles, California 90089-0242
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Aiichiro Nakano;
Aiichiro Nakano
Collaboratory for Advanced Computing and Simulations,
University of Southern California
, Los Angeles, California 90089-0242; Department of Chemical Engineering and Materials Science, University of Southern California
, Los Angeles, California 90089-0242; Department of Computer Science, University of Southern California
, Los Angeles, California 90089-0242; and Department of Physics and Astronomy, University of Southern California
, Los Angeles, California 90089-0242
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Priya Vashista;
Priya Vashista
Collaboratory for Advanced Computing and Simulations,
University of Southern California
, Los Angeles, California 90089-0242; Department of Chemical Engineering and Materials Science, University of Southern California
, Los Angeles, California 90089-0242; Department of Computer Science, University of Southern California
, Los Angeles, California 90089-0242; and Department of Physics and Astronomy, University of Southern California
, Los Angeles, California 90089-0242
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Fuyuki Shimojo
Fuyuki Shimojo
Department of Physics,
Kumamoto University
, Kumamoto 860-8555, Japan
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a)
Present address: National Institute for Materials Science, Ibaraki, 305-0044, Japan.
J. Chem. Phys. 126, 234702 (2007)
Article history
Received:
November 28 2005
Accepted:
April 04 2006
Citation
Naoto Umezawa, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashista, Fuyuki Shimojo; 1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: First-principles molecular dynamics study. J. Chem. Phys. 21 June 2007; 126 (23): 234702. https://doi.org/10.1063/1.2200352
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