Structure and dynamics of water, electrolyte solution and solid/liquid interfaces - a molecular simulation study -

11 March 2011 (Fri), 16:15 - 17:00

4F seminar room (#431-2), MANA Bldg., Namiki site / 並木地区MANA棟4Fセミナー室

Prof. Kazuto Akagi / 赤木和人 准教授

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

Structure and dynamics of water, electrolyte solution and solid/liquid interfaces - a molecular simulation study - / 水・電解質溶液・固液界面の構造とダイナミクス - 分子シミュレーションからのアプローチ -

The microscopic understanding of solid/liquid interfaces leads to the macroscopic understanding of physical and chemical properties, such as friction, lubrication, the power density of batteries and the activity of catalysis. However, several important problems remain to be solved before a discussion can begin on such interface-related phenomena. For example, we have not obtained enough knowledge of the so-called 'structuring of water' at the interfacial region nor a microscopic picture of a bulk electrolyte solution. In this talk, structure and dynamics of bulk pure water, a few types of electrolyte solutions, and simple solid/liquid interfaces will be revealed based on combination of the first-principles and classical molecular dynamics simulations. In order to discuss the higher-order structure of a hydrogen-bond network, an analysis method focusing on the ring-shape structure of hydrogen bonds will also be proposed.

Dr. Yoshitaka Tateyama(館山佳尚)