Kristin Krantzman is supported by an RUI grant from the Theoretical and Computational Chemistry Program to perform molecular dynamics simulations of the high-energy bombardment of organic targets on Cu(001) microcrystallites with polyatomic projectiles. She will examine the emission yield of molecules and molecular fragments, and estimate the surface damage. She will also study the energy deposition into the solid and the distribution of energy density in the solid support. The objective of the research is to shed additional light on the mechanism of Secondary Ion Mass Spectroscopy (SIMS) and Fast Atom Bombardment Mass Spectroscopy (FABMS). A good portion of the work will be performed in collaboration with Barbara Garrison at Penn State University. SIMS and FABMS are analytical mass spectroscopic sampling techniques that are used in such diverse research applications as imaging human blood cells, detecting pesticide residues on leaves and soil, and analyzing the composition of Martian meteorites and the processing of semiconductor devices. Through the use of molecular dynamics simulations, Krantzman will elucidate the fundamental processes that occur at the molecular level in these sampling techniques.
