Barbara Garrison of Penn State is supported by the Chemistry Division under the Information Technology Research program to develop an innovative simulation protocol to incorporate chemical reaction effects into a united-atom, mesoscale molecular dynamics simulation of laser ablation of polymers. She will include chemical reactions in a probabilistic manner in sufficiently large size and time scales to simulate the photochemical etching of polymers. Industrial applications of photoablation include drilling ink jet nozzles and printed circuit board holes, fabricating micro-fluidic devices, and etching tissue.
This research will provide a fundamental understanding of the interplay between photochemical bond-breaking, cross-linking, and heating on the ablation dynamics of polymers. This has direct implications for design of experiments and industrial processes, as well as other simulations including the modeling of ionization effects in the atmosphere, detonation of explosives, and propulsion of rocket engines.
