Fiscal Year	2012
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 study to predict signature changes in energetics and related compounds subjected to simulated aging and environmental exposure. Multiple first-principles quantum chemistry approaches will be used to predict optical spectra, molecular structures, and decomposition products. Quantum molecular dynamics will be used to study the thermal aging process, using metadynamics algorithms to accelerate the simulation so that slow aging reaction pathways are observable in reasonable computational timeframes. Particular focus is given to validating our modeling efforts using the observed environmental degradation in previous JIEDDO, ERDC, and ONR studies. These computational results will be used to help generate estimates for the time-dependence of signatures on the hour to day timeframe.
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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