Theory and Computation of Liquids and Liquid Interfaces

The following projects 1 and 2 focus on the development of theory and computational analysis methods for interfacial sum frequency generation (SFG) spectroscopy and its application to aqueous interfaces. The visible-infrared sum frequency generation spectroscopy is a powerful method to obtain interface-specific vibrational spectra. While this experimental technique is now widely used as an interface probe in a molecular level, reliable interpretation of the observed spectra is often lacking which significantly hinders the progress of this surface characterization method. The following project 1 summarized the theoretical methods of SFG analysis that we have developed. Project 2 is a collaborative work with experimental groups of Drs. Miyamae at AIST and Dr. Ouchi at Nagoya. Collaboration of SFG experiments and the theoretical analysis will be a powerful way to study liquid interfaces. Project 3 summarizes theoretical study of mass transfer dynamics and kinetics at liquid-water interfaces. Projects 4, 5, and 6 are mainly conducted by Dr. Ishida and his collaborators.