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

Craig Martens博士获得了理论与计算化学计划的总统青年研究员资助，研究多体化学系统中的振动动力学和能量传递。马滕斯将开发计算机模拟技术，这对化学反应的更基本的分子动力学解释很重要。马丁斯将应用分子动力学方法来研究复杂的化学系统，从孤立的多原子分子和簇到复杂的缩合相，如分子液体。他将研究这些系统中的超快振动能量传递和弛豫，这些系统可以是强非统计的，涉及特殊自由度和有利路径。马滕斯计划采用一种被称为“相空间重建”的强大的新数学工具，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。

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.