Conjugated Polymers in Solution: Theory

溶液中的共轭聚合物：理论

• 批准号: 8906783
• 负责人: Philip Pincus
• 金额: --
• 依托单位: University of California-Santa Barbara
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-08-15 至 1993-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8906783&HistoricalAwards=false
• 关键词: Conjugated; Polymers; Solution; Theory

A combined numerical and analytic investigation of the solution properties of conjugated polymers will be carried out. The focus will be on the interplay between conformational and electronic degrees of freedom. The model is based on the Huckel theory for the pi electrons with explicit dependence of the resonance integrals on bond rotation angles. It is planned to carry out exact diagonalizations of the electronic Hamiltonian, including the statistical freedom in the rotation angles, using Monte Carlo methods. Subsequent studies will include side-group interactions, elastic energies, and Coulomb correlations as well as external fields (electric and hydrodynamic). The numerical studies will be augmented by various analytic methods for limiting cases; these include high-temperature expansions, RG calculations, boson representations, etc. A goal is to confront such experimental quantities as optical absorption, frequency dependent dielectric function, neutron and light scattering structure factors, and viscoelastic properties.//

将对共轭聚合物的溶液性质进行数值和解析相结合的研究。重点是构象自由度和电子自由度之间的相互作用。该模型基于Huckel理论，π电子的共振积分与键旋转角有显式的依赖关系。计划使用蒙特卡罗方法对电子哈密顿量进行精确对角化，包括旋转角的统计自由度。后续的研究将包括侧群相互作用、弹性能、库仑关联以及外场（电和水动力）。数值研究将被各种极限情况的解析方法所扩充；这些包括高温展开、RG计算、玻色子表示等。我们的目标是面对这样的实验量，如光吸收，频率相关的介电函数，中子和光散射结构因素，粘弹性性质