Computational Modeling of the Photophysics of Conjugated Polymers

共轭聚合物光物理的计算模型

• 批准号: 9985719
• 负责人: David Yaron
• 金额: $ 19.8万
• 依托单位: Carnegie-Mellon University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-02-15 至 2003-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9985719&HistoricalAwards=false
• 关键词: Computational; Modeling; Photophysics; Conjugated; Polymers

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.

卡内基梅隆大学 David Yaron 教授获得的这一奖项得到了化学部先进材料和加工项目以及材料研究部材料理论项目的支持。 研究重点是将量子化学应用于导电聚合物和其他相关材料的分子光动力学和电子结构。 计算工具和理论模型（例如具有周期性边界条件的“中间忽略微分重叠”（INDO）哈密顿量、动态介电屏蔽和有效粒子方法）的组合将用于确定共轭聚合物的结构-性能关系和光物理性质。 聚二乙炔、聚（对亚苯基亚乙烯基）、聚噻吩和聚苯胺将在溶液和薄膜中进行研究。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光物理性质。 从这些研究中获得的知识将应用于电子和光子器件中高性能和低成本导电聚合物的设计、合成和制造。 这些定制设计的聚合物坚固耐用，适合环境稳定的应用。