RUI: Molecular Dynamics Simulations to Study the High Energy Bombardment of Organic Targets with Polyatomic Projectiles

Kristin Krantzman得到了理论和计算化学计划RUI的资助，用于对多原子弹高能轰击有机靶在铜(001)微晶上的分子动力学模拟。她将检查分子和分子碎片的发射产额，并估计表面损害。她还将研究能量在固体中的沉积和固体载体中的能量密度分布。这项研究的目的是进一步阐明二次离子质谱学(SIMS)和快原子轰击质谱学(FABMS)的机理。很大一部分工作将与宾夕法尼亚州立大学的芭芭拉·加里森合作完成。SIMS和FABMS是分析质谱学采样技术，用于对人体血细胞成像、检测树叶和土壤中的农药残留、分析火星陨石的成分和半导体器件的加工等各种研究应用。通过使用分子动力学模拟，Krantzman将阐明在这些采样技术中发生在分子水平上的基本过程。

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.