Fiscal Year	2013
Division	Graduate School of Engineering & Applied Science
Department	Physics
Investigator(s)	Hooper, Joseph P.
Sponsor	Office of Naval Research (Navy)
Summary	We propose a theoretical effort to study the stability of organometallic cluster-assembled materials that may find application in energetic materials. Our initial work has shown that known aluminum-cyclopentadienyl clusters possess energy densities approaching that of metallic fuels, but potentially offer much higher energy release rates. Our goal is to determine, through first-principles computation, whether solid-state materials built from these clusters can be made sufficiently temperature and air stable for pragmatic use, and how much the stability can be improved by augmenting the organic coating layers or altering the cluster structure. The proposed work will employ large-scale quantum molecular dynamics simulations that can accurately treat the reactivity of solid-state cluster-assembled materials.
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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