Application of Genetic Algorithm in Kinetic Modeling and Reaction Mechanism Studies

This study is focused on the development of a systematic computational approach which implements Genetic Algorithm (GA) to find the optimal rigorous kinetic models.A general Kinetic model for hydrogenolysis of dibenzothiophene (DBT) based on Langmuir-Hinshelwood type has been obtained from open literature. This model consists of eight continuous parameters(e.g., Arrhenus  and Van't Hoff parameters) and six discrete parameters representing the order of the reaction with respect to each concentration.The optimal value of these parameters have been obtained based on Genetic Algorithm. Furthermore, the best type of Genetic operators and their corresponding parameters for this type of problems have been obtained based on a comprehensive study of the effect of these parameters on the efficiency of the Genetic Algorithm.The study shows that the optimum parameters corresponding to Genetic Algorithms depends on the type of operators used in GA. Due to flexibility and generality of Genetic Algorithms, it seems that GA is a useful technique with lots of potentials in determination of optimum kinetic model corresponding to a set of complex reactions.