Research Summaries

Back Computational Methods for Large-Scale Modeling of Energetic Materials with Organometallic Bonds

Fiscal Year 2015
Division Graduate School of Engineering & Applied Science
Department Physics
Investigator(s) Hooper, Joseph P.
Sponsor Office of Naval Research (Navy)
Summary The drive to enhance the energy density of explosives and propellants with combustible metals has led to interest in many systems in which metal/organic bonding plays a prominent role. Ligand-capped metal nanoparticles, clusters, and surfaces are all under investigation as means of improving combustion rates beyond that of bulk metals. Many of these systems show unusual electronic structures, but are too large for extensive calculations with density functional theory. Here we propose an effort to improve computational methods for metal/organic energetics that allows for rapid calculations that still account for electronic structure. First, metadynamics acceleration methods for first-principles molecular dynamics will be refined, with a particular emphasis on setting standard methods for calculating properties of interest to the energetic materials community. Second, we will parameterize density functional tight binding potentials that accurately reproduce the structural and electronic properties of metal/organic energetic systems. The tight-binding potentials will then be demonstrated by integrating them into genetic algorithms for structure prediction of organometallic clusters and nanoparticles.
Keywords
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Data Publications, theses (not shown) and data repositories will be added to the portal record when information is available in FAIRS and brought back to the portal