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

RUI：分子动力学模拟研究多原子射弹对有机目标的高能轰击

• 批准号: 9800362
• 负责人: Kristin Krantzman
• 金额: $ 12.15万
• 依托单位: College of Charleston
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-05-15 至 2002-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9800362&HistoricalAwards=false
• 关键词: RUI; Molecular; Dynamics; Simulations; Study

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.

Kristin Krantzman得到了RUI的理论资助， 计算化学程序进行分子动力学模拟 高能有机靶轰击Cu（001） 带有多原子抛射体的微晶。 她将检查 分子和分子碎片的排放量，并估计 表面损伤 她还将研究能量在固体中的沉积 以及固体载体中能量密度的分布。 的 这项研究的目的是进一步阐明 二次离子质谱（西姆斯）和快原子轰击质量 光谱学（FABMS）。 很大一部分工作将在 与宾夕法尼亚州立大学的芭芭拉·加里森合作。 西姆斯和FABMS是分析质谱采样技术， 被用于各种各样的研究应用， 细胞，检测叶片和土壤上的农药残留，并分析 火星陨石的组成和半导体的加工 装置. 通过使用分子动力学模拟， 将阐明发生在分子水平上的基本过程， 在这些抽样技术水平。