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

佛罗里达大学的苏珊·辛诺特（Susan Sinnott）获得了理论与计算化学项目的奖励，以表彰她开发的用于模拟聚合物和有机薄膜中颗粒表面反应的计算方法。这项工作是确定多原子离子和自由基对聚合物进行化学修饰的原子水平过程，并通过在高温入射能量下沉积离子和自由基来研究具有光电特性的低聚物的选择性修饰。颗粒表面沉积发生在很宽的入射能量范围内，并用于各种工业重要应用，包括薄膜生长，掺杂，溅射，蚀刻，化学改性和新界面结构的创建。通过计算工具的开发，这项工作正在产生更广泛的影响，这些工具将通过PI的网站和nanoHUB (www.nanohub.org) （nsf支持的网络基础设施）自由传播。通过培训和指导学生，包括一些本科生，其中一些是代表性不足的少数群体的成员，它正在产生更广泛的影响。参与其中的一些学生通过格鲁吉亚西南州立大学的次级奖励与Nedialka Iordanova一起工作。

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.