Computational Modeling of the Photophysics of Organic Molecules and Materials

有机分子和材料光物理学的计算模型

• 批准号: 0719350
• 负责人: David Yaron
• 金额: $ 29.66万
• 依托单位: Carnegie-Mellon University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0719350&HistoricalAwards=false
• 关键词: Computational; Modeling; Photophysics; Organic; Molecules

David J. Yaron of Carnegie-Melon University is supported by the Theoretical and Computational Chemistry Program to develop a reliable, quantum chemistry approach to the excited electronic states of organic molecules and materials, and to use this approach to model important photophysical processes. The PI is using techniques that greatly expand the range of questions that can be investigated with quantum chemistry. These include a model for including dielectric electron-hole screening, an effective particle approach, and schemes to include the effects of disorder. Implementation of these methods is within the INDO (Intermediate Neglect of Differential Overlap) semi-empirical model. The methods are being extended to more sophisticated quantum chemical models to obtain better descriptions of properties that rely on excited state potential energy surfaces. This work is having a broad impact in improving our understanding the fundamental photophysical processes that underlie electronic applications such as sensors, flat-screen displays, and photocells. Educational outreach is underway through scenario-based learning activities for introductory chemistry courses. These activities are based closely on the PI''s research, and are developed and disseminated in collaboration with the ChemCollective headed by the PI.

卡内基梅隆大学的David J. Yaron得到了理论和计算化学计划的支持，他开发了一种可靠的量子化学方法来研究有机分子和材料的激发态，并使用这种方法来模拟重要的光物理过程。PI使用的技术极大地扩展了量子化学可以研究的问题范围。其中包括一个包含介电电子空穴屏蔽的模型，一个有效的粒子方法，以及包含无序效应的方案。这些方法的实现是在INDO（中间忽略微分重叠）半经验模型。这些方法正被扩展到更复杂的量子化学模型中，以更好地描述依赖于激发态势能表面的特性。这项工作在提高我们对传感器、平板显示器和光电池等电子应用的基础光物理过程的理解方面具有广泛的影响。通过基于情景的化学导论课程学习活动，教育推广工作正在进行中。这些活动紧密地基于PI的研究，并与PI领导的ChemCollective合作制定和传播。