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

在这个由化学系的大分子，超分子和纳米化学项目资助的项目中，克莱姆森大学的Dvora Perahia将解决聚点的内部结构和动力学，新的软纳米颗粒，并探测它们与环境的相互作用。该研究将通过分子动力学模拟和中子散射方法的结合，提供对控制这些粒子的发光和吸收特性的因素的基本结构理解。 在第一阶段，纳米颗粒将由二烷基聚（对苯乙炔）制成，然后通过用各种类型的基团取代聚合物的侧链来增加纳米颗粒的复杂性。该研究项目的更广泛影响包括培训研究生和本科生结合中子散射和计算方法，并通过科学俱乐部吸引当地高中生，并指导他们进行夏季研究体验。塑料是长链有机分子，存在于日常生活的许多方面，包括食品包装，汽车和航空航天运输的结构材料，和轻型电子设备。 导电碳基（有机）分子和聚合物在实现高效、经济实惠和广泛可用的电子和光学器件方面具有巨大的前景。 这项研究探索了一种新型的非常小的导电聚合物颗粒的分子图像，并解决了特定化学物质对构建这些新材料的分子的结构和行为的影响。

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.