Presentation Information
[U17-07]Using the Genetic Algorithm to Determine the Kinetic Mechanism of Chemical Reaction Networks
*Hideshi Ooka1,2, Suda Tomoharu3, Ryuhei Nakamura1,4 (1.RIKEN, 2.NIMS, 3.Tokyo Univ. Sci., 4.Sci. Tokyo)
Keywords:
Chemical Reaction Network,Kinetics,Chemometrics
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.