Quantum-Classical Simulations of Energy Transfer Dynamics in Disordered Systems and Glasses

无序系统和玻璃中能量传递动力学的量子经典模拟

• 批准号: 9713681
• 负责人: Eric Bittner
• 金额: $ 4万
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-06-15 至 1998-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9713681&HistoricalAwards=false
• 关键词: Quantum; Classical; Simulations; Energy; Transfer

This starter grant award of the Chemistry Division to the University of Houston supports the research of Professor Eric R. Bittner. The theme of the research is simulation of quantum energy transfer dynamics in disordered systems and glasses. Using a mixed quantum/classical molecular dynamical approach, the details of quantum energy transfer between individual chromophoric sites imbedded in a cold inert supporting matrix are probed. The simulations allow investigation of various quantum energy transfer phenomena in a disordered system while maintaining an explicit description of the molecular motions of the system. Computational methods based upon quantum surface hopping dynamics are extended to include necessarily large numbers of mobile quantum sites needed to simulate these systems. This research advances the fundamental understanding of energy transport and relaxation dynamics of disordered materials. Simulations using methods developed in this work provide an accurate molecular level description of disordered systems.

化学系的这一启动补助金授予了 休斯顿支持埃里克·R.比特纳 主题 本研究是模拟量子能量转移动力学， 无序的系统和玻璃。 使用混合量子/经典 分子动力学方法，量子能量转移的细节 在嵌入冷惰性载体中的各个发色位点之间， 矩阵被探测。 模拟允许调查各种 无序系统中的量子能量转移现象， 保持分子运动的明确描述， 系统 基于量子表面跳跃的计算方法 动力学被扩展到包括必然大量的移动的 量子点来模拟这些系统。 这项研究推进了对能量传输的基本理解 以及无序材料的弛豫动力学。 模拟使用 这项工作中开发的方法提供了精确的分子水平 无序系统的描述。