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

佛罗里达大学的Susan Sinnott获得了理论和计算化学计划的奖项，用于模拟聚合物和有机薄膜中颗粒表面反应的计算方法的发展。 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改性所涉及的原子级过程，并正在研究通过在超热入射能量下沉积离子和自由基对具有光电性质的低聚物进行选择性改性。粒子表面沉积发生在很宽的入射能量范围内，并用于各种工业上重要的应用，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。 这项工作正在通过开发计算工具产生更广泛的影响，这些工具将通过PI的网站和nanoHUB（www.nanohub.org）免费传播，nanoHUB是一个由NSF支持的网络基础设施。 通过培训和指导学生，包括几名本科生，其中一些是代表性不足的少数群体成员，它正在产生更广泛的影响。 一些参与的学生正在通过一个分奖项与内迪亚卡Iordanova格鲁吉亚西南州立大学。

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.