Computational Modeling of the Photophysics of Conjugated Polymers

共轭聚合物光物理的计算模型

基本信息

批准号：
9530148
负责人：
David Yaron
金额：
$ 18万
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：
1996
资助国家：
美国
起止时间：
1996-05-01 至 1999-10-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9530148&HistoricalAwards=false
关键词：
Computational Modeling Photophysics Conjugated Polymers

项目摘要

This award is made jointly by the Office of Special Projects in the Chemistry Division and by the Division of Materials Research in support of the computational studies of Dr. David Yaron. Semi-empirical quantum chemistry models will be developed and applied to the photophysics of conjugated polymers. Simultaneous fits will be developed based on experimental data on oligomers and polymers and on different polymeric systems to provide for the investigation of the operative screening mechanisms. By developing a single consistent approach for polyacetylenes, polydiacetylenes and poly(paraphenylenevinylene), parameters will be developed that can be applied to other polymers. Coulomb screening between electrons and holes in excited states will be included through explicit calculations of the polarization induced in surrounding polymer chains, and through explicit calculations of on-chain screning mechanisms. Equation-of-motion formalisms developed for nonlinear optics will be used to calculate excited states, providing a size-consistent and computationally feasible approach to the excited states of long polymer chains. The major advantage of conjugated polymers over inorganic materials in optical and electronic applications is the ability to control structure at the molecular level by synthesis, and at the macromolecular level by self-assembly. The development of semi-empirical models will allow for the prediction of structure-property relationships in important classes of materials and provide a basis for the design of new materials.

该奖项由化学部特别项目办公室和材料研究部联合颁发，以支持 David Yaron 博士的计算研究。将开发半经验量子化学模型并将其应用于共轭聚合物的光物理学。将根据低聚物和聚合物以及不同聚合物系统的实验数据开发同时拟合，以提供有效筛选机制的研究。通过开发针对聚乙炔、聚二乙炔和聚对苯乙烯的单一一致方法，将开发可应用于其他聚合物的参数。通过对周围聚合物链中引起的极化的显式计算以及通过链上筛选机制的显式计算，将包括激发态电子和空穴之间的库仑筛选。为非线性光学开发的运动方程形式将用于计算激发态，为长聚合物链的激发态提供尺寸一致且计算上可行的方法。在光学和电子应用中，共轭聚合物相对于无机材料的主要优点是能够通过合成在分子水平上控制结构，并通过自组装在大分子水平上控制结构。半经验模型的发展将允许预测重要类别材料的结构-性能关系，并为新材料的设计提供基础。