Conjugated Polymers in Solution: Theory

我们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。重点将放在构象自由度和电子自由度之间的相互作用上。该模型基于pi电子的休克尔理论，其共振积分显式依赖于键的旋转角。计划用蒙特卡罗方法实现电子哈密顿量的精确对角化，包括旋转角的统计自由度。随后的研究将包括侧基相互作用、弹性能、库仑关联以及外场(电磁场和流体力学)。数值研究将通过各种极限情况的分析方法加以加强；这些方法包括高温展开、RG计算、玻色子表示等。目标是面对光学吸收、频率相关的介电函数、中子和光散射结构因子以及粘弹性性质等实验量。

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.//