title: 1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: first-principles molecular dynamics study.
abstract: 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.
authors.affiliation: Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, California 90089-0242, USA.
authors.forename: Naoto
authors.initials: N
authors.lastname: Umezawa
authors.forename: Rajiv K
authors.initials: RK
authors.lastname: Kalia
authors.forename: Aiichiro
authors.initials: A
authors.lastname: Nakano
authors.forename: Priya
authors.initials: P
authors.lastname: Vashista
authors.forename: Fuyuki
authors.initials: F
authors.lastname: Shimojo