Molecule Liftoff from Surfaces

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Barbara Garrison of Pennsylvania State University is supported by the Theoretical and Computational Chemistry program for research designed to extract the fundamental physics and chemistry which gives rise to ejection of molecules and ions in keV particle bombardment, e.g., secondary ion mass spectrometry (SIMS). In a project which builds on prior NSF-supported work involving atomistic molecular dynamics simulations, Garrison is developing a coarse-grained representation of molecular solids in order to describe the mesoscopic motion induced by C60 bombardment. In a second project, an innovative simulation protocol is being developed which will delinate the important quantum mechanical events, ionization and chemical reactions, in the water ice system, expected to be important for interpreting cell imaging experiments. The work is having a broad impact on our understanding of SIMS and related experimental techniques and is expected to provide insights into the nature of complex systems.