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

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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.