MOLECULAR DYNAMICS SIMULATIONS AND SMALL ANGLE NEUTRON SCATTERING STUDIES OF LIGHT- EMITTING POLYMERIC NANOPARTICLES

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In this project funded by the Macromolecular, Supramolecular and Nanochemistry Program of the Chemistry Division, Dvora Perahia of Clemson University will resolve the internal structure and dynamics of poly-dots, new soft nanoparticles, and probe their interaction with the environment. The research will provide a fundamental structural understanding of the factors that control the light emitting and absorbing properties of these particles through the combination of molecular dynamics simulations and neutron scattering methods. In the first stage, nanoparticles will be made from di-alkyl poly(paraphenylene ethynylene)s, and then the complexity of the nanoparticle will be increased by substituting the side chains of the polymer with various types of groups. The broader impacts of the research project include training graduate and undergraduate students in combined neutron scattering and computational methods, and engaging local high school students via a science club and directing them towards summer research experiences.Plastics are long chain organic molecules and are found in many facets of everyday life, including food packaging, structural materials for automotive and aerospace transportation, and lightweight electronic devices. Electrically conducting carbon-based (organic) molecules and polymers hold enormous promise for realizing highly efficient, affordable, and broadly available electronic and optical devices. This research explores the molecular picture of a new type of very small conducting polymer particle, and resolves the effects of specific chemistries on the structure and behavior of the molecules that build these new materials.