Research Summaries

Back First Principles Simulation of Aluminum-Water Reaction Rates in Reactive Shaped Charge Jets

Fiscal Year 2012
Division Graduate School of Engineering & Applied Science
Department Physics
Investigator(s) Hooper, Joseph P.
Sponsor Office of Naval Research (Navy)
Summary The proposed computational effort will estimate kinetic rate parameters for the aluminum-water oxidation reaction from first principles using a combination of density functional theory (OFT) and quantum molecular dynamics (MD) simulations. Our primary goal is to derive approximate reaction rates for bare aluminum interacting with water during shaped charge jet impact. The interaction of water with oxidized and virgin aluminum surfaces will be studied with accelerated quantum MD to examine initial reaction pathways for surface interactions. OFT calculations will then be used to estimate energy barriers and temperature-dependent reaction rates. We expect that the reaction will encompass two time regimes; an initial, extremely rapid oxidation of a 3-6 nm surface layer of the aluminum, and a slower process governed by diffusion or subsequent cracking. A key question is what role, if any, this slower diffusion process may play on the timescales of shaped charge penetration. Simulation results will be used to help determine best-case scenarios for enhanced damage from hydro reactions of aluminum.
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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