Microscopic understanding of solid-aqueous interfaces based on long-time first-principles MD calculations

31 May 2013 (Fri.) 16:15-17:00

Auditorium, 1F, WPI-MANA bldg., Namiki site

Prof. Kazuto Akagi / 赤木和人氏

WPI-AIMR, Tohoku University / 東北大学 WPI-AIMR

Microscopic understanding of solid-aqueous interfaces based on long-time first-principles MD calculations

The first-principles molecular dynamics (FPMD) method is a powerful tool to obtain a microscopic picture of the solid-liquid interface at which chemical environment is not trivial. First, structure and dynamics of a NaClaq-Au(111) interface system is discussed based on long time (~100ps) FPMD calculations. We will see specific adsorption of anion comes from a few of competitive factors. Next, behavior of H+ and OH－ at the interfacial region is discussed from the viewpoint of defects in a hydrogen-bond network.

I will show how their behavior changes depending on the hydrogen coverage of H2SO4-Pt(111) interfaces. Through this talk, I will also introduce suggestive information (e.g. hierarchy of the time scale) can be obtained from the analysis on higher order structure of a hydrogen-bond network.

Dr. Yoshitaka Tateyama(館山佳尚)