Computational Investigation of the Chemical Modification of Polymers and Organic Thin Films by Particle Deposition

通过颗粒沉积对聚合物和有机薄膜进行化学改性的计算研究

基本信息

批准号：
0809376
负责人：
Susan Sinnott
金额：
$ 41.94万
依托单位：
University of Florida
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2008
资助国家：
美国
起止时间：
2008-08-01 至 2013-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0809376&HistoricalAwards=false
关键词：
Computational Investigation Chemical Modification Polymers

项目摘要

Susan Sinnott of the University of Florida is supported by an award from the Theoretical and Computational Chemistry program for the development of computational methods for the simulation of particle-surface reactions in polymers and organic thin films. The work is identifying the atomic-level processes involved in the chemical modification of polymers by polyatomic ions and radicals and is investigating the selective modification of oligomers with optoelectronic properties through the deposition of ions and radicals at hyperthermal incident energies. Particle-surface deposition occurs over a wide range of incident energies and is used for a variety of industrially vital applications, including thin-film growth, doping, sputtering, etching, chemical modification and creation of new interfacial stuctures. The work is having a broader impact through the development of computational tools that will be freely disseminated through the PI's website and via the nanoHUB (www.nanohub.org), an NSF-supported cyberinfrastructure. It is having a further broader impact through the training and mentoring of students, including several undergraduates, some of whom are members of under-represented minority groups. Some of the students involved are working with Nedialka Iordanova through a subaward to Georgia Southwestern State University.

佛罗里达大学的苏珊·辛诺特 (Susan Sinnott) 因开发用于模拟聚合物和有机薄膜中颗粒表面反应的计算方法而获得了理论和计算化学项目的奖项。这项工作正在确定多原子离子和自由基对聚合物进行化学修饰所涉及的原子级过程，并研究通过在超热入射能量下沉积离子和自由基来选择性修饰具有光电特性的低聚物。颗粒表面沉积发生在各种入射能量下，可用于各种重要的工业应用，包括薄膜生长、掺杂、溅射、蚀刻、化学改性和创建新的界面结构。这项工作通过计算工具的开发产生了更广泛的影响，这些工具将通过 PI 的网站和 nanoHUB (www.nanohub.org)（一个 NSF 支持的网络基础设施）自由传播。通过对学生（包括几名本科生，其中一些是代表性不足的少数群体的成员）的培训和指导，它正在产生更广泛的影响。一些参与其中的学生正在通过向佐治亚西南州立大学提供的子资助与 Nedialka Iordanova 合作。