Presidential Young Investigator: Vibrational Dynamics and Energy Transfer in Many-Body Chemical Systems

总统青年研究员：多体化学系统中的振动动力学和能量转移

• 批准号: 9058482
• 负责人: Craig Martens
• 金额: $ 15.29万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-07-01 至 1995-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9058482&HistoricalAwards=false
• 关键词: Presidential; Young; Investigator; Vibrational; Dynamics

Dr. Craig Martens is supported by a Presidential Young Investigator Grant from the Theoretical and Computational Chemistry Program to study vibrational dynamics and energy transfer in many-body chemical systems. Martens will develop computer simulation techniques which are important for a more fundamental molecular dynamical interpretation of chemical reactions. Martens will apply molecular dynamics approaches to chemical systems ranging in complexity from isolated polyatomic molecules and clusters to complex condensed phases such as molecular liquids. He will study ultrafast vibrational energy transfer and relaxation in such systems which can be strongly nonstatistical, involving special degrees of freedom and favored pathways. Martens plans to employ a powerful new mathematical tool known as "phase space reconstruction" to extract collective modes of many-body systems from numerical experiments. This technique will allow him to detect, characterize, and visualize relevant many-body collective coordinates.

克雷格·马滕斯博士得到了理论和计算化学项目的总统青年研究员资助，以研究多体化学系统中的振动动力学和能量传递。 Martens 将开发计算机模拟技术，这对于化学反应的更基本的分子动力学解释非常重要。 Martens 将分子动力学方法应用于复杂的化学系统，从孤立的多原子分子和簇到复杂的凝聚相（例如分子液体）。 他将研究此类系统中的超快振动能量转移和弛豫，这些系统可能是非统计性的，涉及特殊的自由度和有利的路径。 马滕斯计划采用一种强大的新数学工具，称为“相空间重建”，从数值实验中提取多体系统的集体模式。 这项技术将使他能够检测、表征和可视化相关的多体集体坐标。