Molecule Liftoff from Surfaces

宾夕法尼亚州立大学的芭芭拉·加里森得到了理论和计算化学项目的支持，该项目的研究旨在提取在kev粒子轰击中引起分子和离子抛射的基本物理和化学，例如二次离子质谱仪(SIMS)。在NSF支持的一个涉及原子分子动力学模拟的项目中，加里森正在开发分子固体的粗粒度表示法，以描述C60轰击引起的介观运动。在第二个项目中，正在开发一种创新的模拟协议，该协议将确定水冰系统中重要的量子力学事件、电离和化学反应，预计这些事件对解释细胞成像实验很重要。这项工作对我们对SIMS和相关实验技术的理解产生了广泛的影响，并有望为了解复杂系统的本质提供见解。

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.