Computational Modeling of the Photophysics of Conjugated Polymers

卡内基梅隆大学的大卫亚龙教授获得了化学系先进材料和加工项目以及材料研究系材料理论项目的支持。 研究的重点将是量子化学在导电聚合物和其他相关材料的分子光动力学和电子结构中的应用。 计算工具和理论模型的组合，如“微分重叠的中间神经网络”（INDO）哈密顿与周期性边界条件，动态介电屏蔽和有效粒子方法将被用来确定共轭聚合物的结构-性能关系和物理性质。 聚二乙炔，聚（对苯乙炔），聚噻吩和聚苯胺将在溶液中和薄膜中进行研究。理论模型和计算工具将用于研究导电聚合物和其他相关材料的电子和电子物理性质。 从这些研究中获得的知识将在设计，合成和制造高性能和低成本的导电聚合物在电子和光子器件中的应用中具有应用。 这些定制设计的聚合物将是坚固的，并将适用于环境稳定的应用。

This award to Professor David Yaron of Carnegie Mellon University is supported by the Advanced Materials and Processing Program in the Chemistry Division and the Materials Theory Program in the Division of Materials Research. The focus of the research will be the applications of quantum chemistry to the molecular photodynamics and electronic structures of conducting polymers and other related materials. A combination of computational tools and theoretical models such as "Intermediate Neglect of Differential Overlap" (INDO) Hamiltonians with periodic boundary conditions, dynamic dielectric screening and effective particle methods will be used to determine the structure-property relationships and photophysical properties in conjugated polymers. Polydiacetylenes, poly(para-phenylene vinylene), polythiophenes and polyanilines will be studied in solution and as thin films. Theoretical models and computational tools will be used to study the electronic and photophysical properties of conducting polymers and other related materials. The knowledge gained from these studies will have applications in the design, synthesis and fabrication of high performance and low cost conducting polymers for applications in electronic and photonic devices. These custom designed polymers will be robust and will be suitable for environmentally stable applications.