Excited State Electronic Structure and Dynamics in Branched Conjugated Molecules Using Exciton Scattering Approach

韦恩州立大学的弗拉基米尔切尔尼亚克获得了化学理论、模型和计算方法项目的一个奖项，该项目的研究旨在开发共轭分子中激发态电子结构的有效准粒子方法，特别关注电子和振动运动之间的耦合。主要目标将通过以下方式实现：（i）引入简化的紧束缚（晶格）模型，其中理想几何形状的激子由驻留在有效不规则晶格上的量子粒子的状态表示，（ii）通过紧束缚参数对分子几何形状的依赖性来解释几何畸变。该研究将提高对光致动力学的微观认识，并建立支化共轭结构中能量传递过程的有效模型，包括有机和杂化光伏材料中与太阳能转换相关的模型，有机共轭光伏材料以及有机-无机杂化复合材料将成为开发低成本太阳能电池的一个有前途的新方向。所提出的激子散射可以用作建模工具的基础，用于有效设计具有突出的物理和输运性质的有机基低成本材料。这将通过促进现代技术，包括太阳能转换、有机发光二极管、成像设备以及化学和生物传感器，使整个社会受益。准粒子的洞察力可能会导致统计推断，算法，网络中的量子/随机动力学的新发展，包括智能电网设计的一个非常重要的应用。Chernyak与WSU数学系合作，让数学研究生接触物理化学研究，并与LANL合作，增加NSF资助的研究对纳米技术发展的影响，并为学生提供基础研究方面纳米技术需求的第一手和广泛的图片。

Vladimir Chernyak of Wayne State University is supported by an award from the Chemical Theory, Models and Computational Methods program for research to develop efficient quasiparticle methods for excited states electronic structure in conjugated molecules, with the special focus on the coupling between electronic and vibrational motions. The main goal will be achieved by: (i) introducing reduced tight-binding (lattice) models, where excitons for ideal geometries are represented by the states of a quantum particle that resides on an effective irregular lattice, (ii) accounting for geometry distortions via the dependence of the tight-binding parameters on molecular geometry. The proposed research will improve the microscopic insights into photoinduced dynamics and develop efficient models of the energy transfer processes in branched conjugated structures, including those related to solar energy conversion in organic and hybrid photovoltaic materials.Organic conjugated photovoltaic materials as well as organic-inorganic hybrid composites form a promising new direction towards development of cost-effective solar cells. The proposed exciton scattering can be used as basis for a modeling tool for efficient design of organic-based low-cost materials with prominent photophysical and transport properties. This will benefit society at large by contributing to modern technologies including solar energy conversion, organic light-emitting diodes, imaging devices, and chemical and biological sensors. The quasiparticle insight is likely to lead to new developments in statistical inference, algorithms, quantum/stochastic dynamics in networks, including a very important application to the design of smart power grids. Chernyak is collaborating with the Department of Mathematics at WSU to expose math graduate students to research in physical chemistry, and with LANL to increase the impact of the NSF-funded research on nanotechnological developments, as well as to provide students with a first-hand and broad picture of the nanotechnological needs in terms of fundamental research.