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Quantum Dynamical Studies of Time-resolved Nonlinear Optical Signals from Spatially Oriented Electronic Energy Transfer Complexes

空间定向电子能量传输复合物的时间分辨非线性光信号的量子动力学研究

基本信息

批准号：
2102013
负责人：
Jeffrey Cina
金额：
$ 45万
依托单位：
University of Oregon Eugene
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2021
资助国家：
美国
起止时间：
2021-06-01 至 2025-05-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2102013&HistoricalAwards=false
关键词：
Quantum Dynamical Studies Time resolved

项目摘要

Jeffrey A. Cina of the University of Oregon is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry for the theoretical study of molecular energy-transfer processes of relevance to the natural and artificial harvesting of solar energy. His research group will develop and implement methods to efficiently simulate quantum mechanical aspects of electronic energy transfer in realistic molecular networks comprising several light-absorbing units and to predict and interpret the results of useful and revealing ultrafast-laser measurements on these important and widely studied systems. Cina will serve scientific outreach by organizing a seminar-style undergraduate course for non-science majors on the science of climate change. He will continue to foster improved inclusivity in the scientific community by exercising and modeling welcoming, supportive actions in his research and teaching roles.In collaboration with his graduate-student co-workers, Jeffrey Cina will carry out theoretical investigations of a new measurement strategies that will apply existing tools of multi-dimensional electronic spectroscopy (also known as multi-dimensional wave-packet interferometry, or WPI) to spatially oriented ensembles of electronic excitation energy transfer dimers, trimers, or tetramers (or to individual small multimers). He will predict and interpret ultrafast spectroscopy signals containing direct, isolable information on the time-course of intersite or interexciton electronic coherence—key determinants of the nature and efficiency of excitation transport. He will carry out simulations of measurable signals of this kind on model systems of increasing degrees of complexity and realism. In support of this objective, he will develop, test, and apply a new protocol that treats discrete site-excited or excitonic states as a quantum mechanical subsystem while modeling the dynamics of intramolecular, chromophore-medium, and medium nuclear degrees of freedom with compactly parametrized, semiclassical trial wave packets. In addition, Cina will explore the effects of quantum mechanical "which-path" interference of electronic excitation transport in few-chromophore complexes, and identify spectroscopic signatures of this specific coherence-dependent phenomenon.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

Jeffrey A.俄勒冈州大学的Cina获得了化学系化学理论、模型和计算方法项目的奖项，该奖项旨在对与自然和人工收集太阳能相关的分子能量转移过程进行理论研究。他的研究小组将开发和实施方法，以有效地模拟电子能量转移的量子力学方面的现实分子网络，包括几个光吸收单元，并预测和解释有用的和揭示超快激光测量这些重要的和广泛研究的系统的结果。 Cina将通过为非科学专业的本科生组织一门关于气候变化科学的博物馆式课程来服务于科学推广。他将继续通过在他的研究和教学角色中练习和模拟欢迎和支持行动来促进科学界的包容性。Jeffrey Cina将与他的研究生同事合作，对一种新的测量策略进行理论研究，该策略将应用多维电子光谱的现有工具（也称为多维波包干涉术，或WPI）到电子激发能量转移二聚体、三聚体或四聚体的空间取向的集合（或到单独的小多聚体）。他将预测和解释超快光谱信号包含直接的，孤立的信息的时间过程中的intersite或interexciton电子相干的性质和效率的激发运输的关键决定因素。他将在日益复杂和现实的模型系统上模拟这种可测量的信号。为了支持这一目标，他将开发，测试和应用一种新的协议，该协议将离散的激发态或激子态视为量子力学子系统，同时用compensation参数化的半经典试验波包对分子内，发色团介质和介质核自由度的动力学进行建模。此外，Cina还将探索量子力学“which-path”干扰电子激发传输在少数发色团复合物中的影响，并确定这种特定相干依赖现象的光谱特征。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。