Abstract
We present a kinetics search algorithm that can be used to determine the activation energies and Arrhenius prefactors for the elementary reaction steps in an overall reaction scheme from a small set of concentration versus time data. The algorithm assumes the availability of a small set of experimental kinetic data for species concentrations for at least two different temperatures. The search algorithm is based upon the minimization of a so-called error function that is the squared difference between the experimentally measured species concentrations and species concentrations that are predicted from a guessed set of activation energies and Arrhenius prefactors that govern each of the elementary steps in the reaction mechanism. The activation energy search algorithm presented in this work is based on the Simulated Annealing heuristic minimization algorithm. We test the search algorithm on three types of chemical reactions: a consecutive reaction with a reversible step, a parallel reaction, and a represen...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of Chemical Information and Computer Sciences
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
