Graduate Research Assistant
School of Materials Engineering
Neil Armstrong Hall of Engineering
701 West Stadium Avenue
West Lafayette, IN 47907-2045
Professor of Materials Engineering
Energy transfer, localization and chemistry initiation in molecular crystals
As a primary focus of this initiative, the mechanisms and time scales for hot spot generation within an energetic material are studied through non-equlibrium Molecular Dynamics simulations. The atomistic simulation methods used in this project allow us to probe the dynamics of these materials at the Angstrom length, and picosecond time scale. Specific objectives include understanding energy transfer mechanisms between various vibrational modes and initial chemical reactions for perfect single crystals and samples containing defects (vacancies, dislocations, grain boundaries, interfaces and free surfaces) subject to acoustic and electromagnetic excitations. Spectroscopic data is gathered within these simulations in order to elucidate the energy transfer pathways.