New density-functional (DF) MD methods for redox (electron-transfer) reactions

6 October 2005 (Thu), 3:30 pm - 5:00 pm

6F seminar room, Sengen site

Dr. Yoshitaka Tateyama (館山佳尚博士)

First-Principles Simulation group (I), NIMS-CMSC (NIMS-CMSC 第一原理物性G)

New density-functional (DF) MD methods for redox (electron-transfer) reactions

酸化還元（電子移動）反応解析のための新しい第一原理分子動力学手法

Redox (electron transfer) reaction in solution is a vital process in many interesting phenomena such as corrosion, battery, fuel cell, catalysis, photosynthesis. However, few ab-initio methods can compute the key properties of redox reactions. We have developed new theoretical approaches, 'grand-canonical DF-MD' and 'DF-MD+energy gap formula' methods, for quantitative calculation of such quantities. Besides, we demonstrated the validity of these two approaches by using model redox reactions of transition-metal complexes in aqueous solution. In this talk, the methodology, physical implication and typical accuracy will be presented.

酸化還元反応は多くの興味深い現象ー腐食、（燃料）電池、触媒、光合成などーの重要な素過程となっている。しかし酸化還元反応の諸物理量ー酸化還元電位などーを第一原理的に計算する手法は今までなかった。この問題に対し、我々は最近２つの新しい第一原理分子動力学手法ー「grand-canonical DF-MD」及び「DF-MD + Marcus energy gap law」ーを開発し、その有効性を確認した。本講演ではその手法論及び水溶液中の遷移金属錯体系を用いた精度検証について報告する。

Dr. Taizo Sasaki (佐々木泰造)