CAREER: Theoretical Investigation of Photo-induced Charge and Energy Transfer in Organic Photovoltaic Materials

职业：有机光伏材料中光生电荷和能量转移的理论研究

• 批准号: 1555205
• 负责人: Nandini Ananth
• 金额: $ 64.83万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1555205&HistoricalAwards=false
• 关键词: CAREER; Theoretical; Investigation; Photo; induced

Nandini Ananth of Cornell University is supported by a CAREER award from the Chemical Theory, Models and Computational Methods program in the Chemistry Division to develop new theoretical methods to uncover a detailed, atomistic-level picture of the factors that drive efficient electron and energy transport in material systems. A delicate balance of chemical interactions along with external forces like light and heat determine the outcomes of reactions in complex molecular systems. The current research focuses on designing organic solar cell materials that absorb solar photons and efficiently generate free electrons. The long-term objectives of this research are to develop a complete toolbox of theoretical methods that can provide general, transferable design principles for materials relevant to renewable energy technology. The use of mathematical tools to understand chemical reactions is central to the proposed work, and is reflected in the educational outreach component of this award. The early incorporation of mathematics significantly impacts aptitude for science in the later stages of education and is an important step towards encouraging participation in Science, Technology, Engineering and Mathematics (STEM) careers. This challenge is addressed by working with high-need school districts to develop lesson plans and demonstrations that encourage the gradual incorporation of mathematical tools in science classrooms. The technical challenges addressed in this work include accurately modeling the electronic structure of large, many-atom systems and developing a computationally efficient method to incorporate quantum dynamic effects in condensed-phase charge and energy transfer processes. The electronic structure challenge is addressed with fragment-based methods where a large system calculation is divided into many accurate calculations on smaller subsystems using a high level of theory. The challenge of dynamics is to develop a method that can accurately capture quantum effects, but that is based on classical molecular dynamics where the computational effort scales well with system size. Here, this is achieved by mapping the quantum dynamics of a complex system to the classical dynamics of an isomorphic classical system derived using the path-integral representation of quantum mechanics. The methods developed here are general, and allow accurate studies of quantum behavior in complex systems with applications to many areas beyond condensed-phase photochemistry. The group works with schools in New York State, and in particular the high-needs focus district of Syracuse City, to develop curricularmaterials that incorporate math and that meet the new Next Generation Science Standards adopted by the state.

康奈尔大学的Nandini Ananth获得了化学系化学理论，模型和计算方法项目的职业奖，以开发新的理论方法来揭示驱动材料系统中有效电子和能量传输的因素的详细原子级图片。化学相互作用的微妙平衡沿着外力，如光和热，决定了复杂分子系统中反应的结果。目前的研究重点是设计吸收太阳光子并有效产生自由电子的有机太阳能电池材料。这项研究的长期目标是开发一个完整的理论方法工具箱，为可再生能源技术相关材料提供通用的、可转移的设计原则。使用数学工具来理解化学反应是拟议工作的核心，并反映在该奖项的教育推广部分。数学的早期纳入显着影响在教育的后期阶段的科学能力，是鼓励参与科学，技术，工程和数学（STEM）职业的重要一步。这一挑战是通过与高需求的学区合作来解决的，以制定课程计划和演示，鼓励在科学教室中逐步纳入数学工具。在这项工作中解决的技术挑战包括精确建模的大型，多原子系统的电子结构，并开发一种计算效率高的方法，将量子动力学效应在凝聚相电荷和能量转移过程。电子结构的挑战是解决与碎片为基础的方法，其中一个大的系统计算被分成许多精确的计算较小的子系统使用高层次的理论。动力学的挑战是开发一种可以准确捕获量子效应的方法，但这是基于经典分子动力学的，其中计算工作量与系统大小很好地匹配。在这里，这是通过将复杂系统的量子动力学映射到使用量子力学的路径积分表示导出的同构经典系统的经典动力学来实现的。这里开发的方法是通用的，并允许在复杂系统中的量子行为的精确研究与应用到许多领域以外的凝聚相光化学。该组织与纽约州的学校合作，特别是锡拉丘兹市的高需求重点地区，开发包含数学的教学材料，并符合该州采用的新的下一代科学标准。