Molecularly Detailed Theories of Interfaces: Spectroscopy and Sorption

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Brian Space of the University of South Florida is supported by an award from the Chemical Structure, Dynamics and Mechanisms program in the Chemistry Division to study the structure and dynamics of both liquid and porous material interfaces. There are two major thrusts. The first is to develop and apply theoretical descriptions of Sum Frequency Vibrational Spectroscopy that describe interfacial vibrational line shapes measured experimentally. Resulting spectroscopic line shapes will be interpreted for systems that are being actively investigated in the laboratory including aqueous charged interfaces. A primary limitation in realizing the promise of interface specific spectroscopy is in interpreting the spectra - what molecular dynamics produce a spectral signature. The second thrust is to understand sorption in metal organic framework materials that show great promise for gas separation, storage and capture. The goal is to design materials capable of selectively capturing targeted gases by rationally designing and improving the materials. The plan is to describe these materials and their interactions with sorbates using highly accurate force fields that are under development. These new energy functions will provide detailed insights into what topology and chemical functionality is required to produce superior functional materials. The motivation for the research is to provide a fundamental understanding of what happens at interfaces at the atomic level. These theoretical investigations will be performed cooperatively with leading experimental groups performing cutting edge experiments and will include undergraduate and graduate student researchers. The resulting work will be of value in both energy and environmental applications where understanding interfacial and materials properties are critical.