激发态能量转移理论的开发及其在柔性大分子和纳米分子材料中的应用

项目名称： 激发态能量转移理论的开发及其在柔性大分子和纳米分子材料中的应用

项目编号： No.21503114

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 杨磊

作者单位： 南京邮电大学

项目金额： 21万元

中文摘要： 新型的柔性大分子和纳米分子材料在太阳能电池、生物传感器、生物成像技术等领域具有巨大的应用潜力。然而，在这些材料的应用过程中，新颖的能量转移性质严重困扰着实验科学家。本项目从理论方法的开发和应用两个方面入手解决这一系列的问题，既建立了重要的量子动力学模型，又在实际应用中模拟能量转移过程的控制因素。首先，利用多种量子化学计算方法和分子动力学模拟方法，计算模拟材料的分子结构、发射光谱、吸收光谱等性质，阐明能量转移性质与光谱性质和发色团的距离等参数之间的关系。同时，通过设计和修改材料的分子结构，改进和提高材料的电子性质和激发态能量转移性质。在此基础上，发展和改进现有的激发态能量转移理论，使其考虑多种量子效应，例如，相干性、多发色团效应、交换效应、电子耦合的惰性调制机理等，解释崭新的实验现象。本项目的实施将为理解和提高材料的性能和能量转换效率开创新的篇章。

中文关键词： 荧光共振能量转移；相干性；多发色团；光谱；密度泛函理论方法

英文摘要： Controlling the migration of electronic excitation energy in systems consisting of soft macromolecules and nano-materials is a critical issue in solar energy conversion, sensor development, and biomedical imaging. Our studies range from examining how molecular structures and environments influence energy transfer at an atomic level of details to the development of fundamental physical models which elucidate important quantum dynamical effects underlying seemingly classical behavior. Using various quantum calculation and molecule dynamics simulation methods, many properties of the materials, for example, the molecular structures, absorption and emission spectra, are investigated to illustrate the relationship between energy transfer rate, interchromophore distance, and spectral properties of the involved chromophores. It is also desirable to improve their electronic and excitation energy transfer properties by designing and modifying the molecular structures in the materials. Subsequently, in order to clarify various brand new phenomena in the materials, Fluorescence Resonant Energy Transfer (FRET) theory is extended to include coherence, multichromophore, exchange effect, inelastic effect and so on. The implementation of this project may help understanding these issues and is open to new ideas to enhance the efficiency of energy transfer.

英文关键词： Fluorescence Resonance Energy Transfer (FRET);Coherence;Multichromophore;Spectrum;Density Functional Theory (DFT)