講演情報
[U17-07]遺伝的アルゴリズムによる化学反応ネットワークの速度論的同定
*大岡 英史1,2、須田 智晴3、中村 龍平1,4 (1.理化学研究所、2.物質・材料研究機構、3.理科大、4.科学大)
キーワード：
化学反応ネットワーク、速度論、計量化学
The established approach to understand and rationalize the mechanism of chemical reactions is to identify reaction intermediates, either directly using spectroscopic techniques, or computationally using techniques such as density functional theory (DFT). However, verifying the mechanism obtained through this approach is difficult, because no experimental observations can deny the mechanistic hypothesis. To more concretely understand the mechanism, identification of not only chemical intermediates, but also the rate constants governing their role within the mechanism is necessary. With this information, numerical simulations can be performed which would allow a one-to-one comparison with experimental data.
In this presentation, we will talk about our ongoing attempts to determine not only the chemical species but also the rate constants within the mechanism using the genetic algorithm. We will also discuss our approaches to identify the mechanism without relying on a priori mechanistic hypotheses.
In this presentation, we will talk about our ongoing attempts to determine not only the chemical species but also the rate constants within the mechanism using the genetic algorithm. We will also discuss our approaches to identify the mechanism without relying on a priori mechanistic hypotheses.