Theoretical consideration of reaction kinetics and its implementation in Kinerator

Abstract

Reaction kinetics simulations which are adopted transition states obtained by theoretical calculations will be useful for flow reactor design and the like. However, when a simulation is attempted in a system including a plurality of reactions in which a plurality of substances are shared, there is a problem that calculation costs become enormous. In this study, we propose a method to solve the reaction kinetics formula of complex systems by simultaneous ordinary differential equations based on Eyring’s absolute reaction kinetics formula. We also implemented this method to the Kinerator: reaction kinetics simulator we developing, in python3. For an anhydrous reaction of benzoic acid collected in the TSDB, which is 4 step reaction, the Kinerator read activation Gibbs free energy and reaction Gibbs free energy and then simulated the concentration change of substances over time.