Molecular Modeling of Organic Molecule Desorption from Surfaces

有机分子表面解吸的分子模拟

• 批准号: 9610462
• 负责人: Barbara Garrison
• 金额: $ 48.85万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-04-01 至 2001-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9610462&HistoricalAwards=false
• 关键词: Molecular; Modeling; Organic; Molecule; Desorption

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.

这个研究项目，在分析和表面化学计划的支持下，解决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。 该项目的计算研究集中在溅射物种的角分布和身份的问题，并在激光烧蚀模拟的情况下，也考虑在解吸的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们在这里进行的计算研究的一个标志是与研究这些过程的实验人员进行密切的互动。 这些过程的详细了解是必不可少的处理和分析技术在半导体工业的发展，并在生物材料和有机界面的分析。 详细了解离子或光子诱导的有机物质从有机薄膜中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，并根据这些模拟来寻找对这些过程的见解。 这就是本研究项目的目标。