Computational Molecular Science of Liquid Interfaces

Abstract

Liquid interfaces play ubiquitous roles in many fields of chemistry and related sciences, though molecular-level understandings of liquid interfacial phenomena are still far from complete. Main obstacles for the further advances are (i) scarcity of experimental probe techniques with sufficient surface sensitivity and selectivity and (ii) lack of reliable analysis methods of the experimental observables about liquid interfaces. In the present review we summarize our recent efforts to overcome the above difficulties, by combination of vibrational sum frequency generation spectroscopy and molecular simulation. Close collaboration of these methods has shed light on clear understanding of the liquid interfaces.