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

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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.