Theoretical Investigations of the Spectroscopy and the Associated Structure and Dynamics of Liquids and Their Interfaces

南佛罗里达大学的Brian Space教授得到了理论和计算化学项目的支持，从理论上研究了光谱学与液体及其界面的相关结构和动力学之间的相关性。 这项研究将进一步了解凝聚相的结构和动力学，了解分子如何响应时，暴露于红外光。特别感兴趣的是在描述系统的复杂性，存在的共振和非共振激励。了解这些新兴的光谱技术是进口的选择性探测特定位点的分子和操纵的物质在纳米尺度。 工作进展的理论表达式和有效的计算机策略计算光谱观测值的液体分子动力学模拟和瞬时正常模式计算的发展。 材料之间的界面在生物学、化学和物理学中至关重要，但很难可靠地表征。 新的实验光谱方法能够探测的接口已经开发了这样的目的。然而，一个主要的问题，有关履行承诺的接口特定的光谱是在确定如何解释收集的信息，从实验光谱特征，特别是因为这些签名可能是由于溶剂和界面特性。 溶剂效应的模拟是特别具有挑战性的，因为它需要准确描述的动力学系统的偶极矩。 这项研究是与强大的本科和研究生教育计划相一致的。

Professor Brian Space, of the University of South Florida, is supported by the Theoretical and Computational Chemistry Program to theoretically investigate correlations between spectroscopy and the associated structure and dynamics of liquids and their interfaces. This research will further the understanding of condensed-phase structure and dynamics by understanding how molecules respond when exposed to infrared light. Particular interest is in describing systems that are complicated by the presence of both resonant and nonresonant excitations. Understanding these emerging spectroscopic techniques is of import to selective probing of site-specific molecules and to the manipulation of matter at the nanoscale. The work proceeds by development of theoretical expressions and efficient computer strategies for calculating spectroscopic observables for liquids from molecular dynamical simulations and instantaneous normal mode calculations. Interfaces between materials are critically important in biology, chemistry, and physics but are difficult to reliably characterize. New experimental spectroscopic approaches capable of probing the interfaces have been developed for such purposes. However, a primary issue related to fulfilling the promise of an interface-specific spectroscopy is in determining how to interpret the information gleaned from experimental spectral signatures especially since these signatures may be due to both solvents and interfacial properties. Simulation of the solvent effects is particularly challenging since it requires the accurate description of the dynamics of a system of dipole moments. This research is performed in concert with strong undergraduate and graduate education initiatives.