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

发光聚合物纳米粒子的分子动力学模拟和小角中子散射研究

• 批准号: 1308298
• 负责人: Dvora Perahia
• 金额: $ 39万
• 依托单位: Clemson University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-15 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1308298&HistoricalAwards=false
• 关键词: MOLECULAR; DYNAMICS; SIMULATIONS; SMALL; ANGLE

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.

在这个由化学学部大分子、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将研究聚点、新型软纳米颗粒的内部结构和动力学，并探索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，为控制这些粒子的发光和吸收特性的因素提供基本的结构理解。在第一阶段，以二烷基聚（对苯二烯-乙炔）为原料制备纳米颗粒，然后通过用不同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训练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，指导他们进行暑期研究体验。塑料是长链有机分子，在日常生活的许多方面都有发现，包括食品包装，汽车和航空航天运输的结构材料，以及轻质电子设备。导电碳基（有机）分子和聚合物在实现高效、经济、广泛应用的电子和光学器件方面有着巨大的希望。这项研究探索了一种新型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结构和行为的影响。