Using genetic algorithms to solve the problem of finding the optimal composition of the reaction mixture

Abstract

A heuristic approach to optimization of complex physicochemical processes in the form of a genetic algorithm for solving problems is presented. In comparison with other evolutionary methods, the genetic algorithm allows working with large search spaces and complex evaluation functions, which is especially important in the study of multifactor physicochemical systems. Due to the relatively high need for computing resources when working with large and complex search spaces, optimization of existing calculation organization schemes has a positive effect on the accuracy of the calculated results. The paper presents a modified genetic algorithm that minimizes the number of iterations to achieve a given accuracy when solving the problem of finding the optimal composition of the initial reaction mixture. For a complex physicochemical process, an optimization problem is formulated which consists in finding the composition of the initial reaction mixture that promotes maximization (or minimization) of a given target parameter. The optimality criterion is determined by the type of the problem being solved and, when organizing calculations, is focused on the maximum yield of the target product. The main steps of implementing the genetic algorithm include creating an initial set of solutions and subsequent iterative evaluation of their quality for subsequent combination and modification until optimal values are achieved using mechanisms similar to biological evolution. To improve the efficiency of the method and reduce the number of iterations, a modification of the genetic algorithm is proposed which boils down to a dynamic estimate of the “mutation” parameter, depending on the diversity of individuals in the formed population of solutions. In a series of computational experiments, an analysis was made of the influence of the genetic algorithm parameters on the accuracy and efficiency of solving the problem using the example of studying the kinetics of the Michaelis-Menten enzymatic reaction. The results of calculations to determine the optimal composition of the reaction mixture showed that the dynamic determination of the “mutation” parameter contributes to an increase in the accuracy of the problem solution and a multiple decrease in the relative error value reaching 0.77 % when performing 200 iterations and 0.21 % when performing 400 iterations. The presented modified approach to solving the optimization problem is not limited by the type and content of the studied physicochemical process. The calculations performed showed a high degree of influence of the “mutation” parameter on the accuracy and efficiency of the problem solution, and dynamic control of the value of this parameter allowed increasing the speed of the genetic algorithm and reduce the number of iterations to achieve an optimal solution of a given accuracy. This is especially relevant in the study of multifactorial systems when the influence of parameters is non-trivial.

Keywords

• evolutionary methods
• genetic algorithm
• optimization problem
• michaelis-menten reaction