Molecular Modeling of Organic Molecule Desorption from Surfaces

该研究项目得到了分析和表面化学项目的支持，研究了高能粒子轰击有机表面的动力学以及这些系统的激光烧蚀。本项目的计算研究主要集中在溅射物种的角分布和同一性问题上，在激光烧蚀模拟的情况下，还考虑了解吸过程中激发和弛豫过程的可能性。加里森教授和她在宾夕法尼亚州立大学的学生在这里进行计算研究，与研究这些过程的实验学家密切互动是计算研究的一个标志。对这些过程的详细了解对于半导体工业中处理和分析技术的发展以及生物材料和有机界面的分析至关重要。详细了解离子或光子诱导有机物质从有机薄膜上解吸的动力学对于电子材料工业中分析工具的开发以及生物材料和生物相容性界面的设计是必要的。发展这种理解的一种方法是通过计算模拟这些过程，并在这些模拟的基础上寻找对这些过程的见解。这就是这个研究项目的目标。

This research project, supported in the Analytical and Surface Chemistry Program, addresses the dynamics of high energy particle bombardment of organic surfaces, and the laser ablation of these systems. The computational studies of this project focus on questions of angular distribution and identity of sputtered species, and in the case of the laser ablation simulations, also consider the possibility of excitation and relaxation processes in the desorption. Close interaction with experimentalists studying these processes is a hallmark of the computational studies being carried out here by Professor Garrison and her students at Pennsylvania State University. The detailed understanding of these processes is essential to the development of processing and analytical techniques in the semiconductor industry and in the analysis of biomaterials and organic interfaces. A detailed understanding of the dynamics of ion or photon induced desorption of organic species from organic thin films is necessary for the development of analysis tools in the electronic materials industry and for the design of biomaterials and biocompatible interfaces. One approach to developing this understanding is to simulate the processes computationally, and to search for insights into the processes based on these simulations. This is the goal of this research project.