Optimal Temperature Calculation for Multicriteria Optimization of the Hydrogenation of Polycyclic Aromatic Hydrocarbons by NSGA-II Method
Authors: Alexandrova A. A. , Koledin S. N. 
Published: March 2024

Introduction. Multicriteria optimization, taking into account contradicting criteria, is used to improve production efficiency, reduce costs, improve product quality and environmental safety of processes. The literature describes the application of multicriteria optimization for production purposes, including the selection of reaction conditions and improvement of technological processes. In the presented paper, the object of research is the process of hydrogenation of polycyclic aromatic hydrocarbons (PAH) in the production of high-density fuels. To determine the optimal conditions of the process, the problem of multicriteria optimization based on the kinetic model is solved. The criteria include maximizing the yield of targeted naphthenes and conversion of feedstock. The research objective is to create a program implementing the multicriteria optimization non-dominated sorting genetic algorithm-II (NSGA-II). Due to this, it is possible to calculate the optimal temperature for the PAH hydrogenation process on the basis of the kinetic model.

Materials and Methods. The NSGA-II genetic algorithm was used to solve the multicriteria optimization problem. Modified parental and survival selection within the Pareto front was also used. If it was necessary to divide the front, solutions based on the Manhattan distance between them were selected. The program was implemented in Python.

Results. In the system of ordinary nonlinear differential equations of chemical kinetics, the concentration was designated yi, the conditional contact time of the reaction mixture with the catalyst — τ. The system was solved for the hydrogenation reaction of polycyclic aromatic hydrocarbons. The calculations showed that at τ = 0 y1(0) = 0.025; y2(0) = 0.9; y6(0) = 0.067; y9(0) = 0.008; yi(0) = 0, i = 3–5, 7, 8, 10–20; Q(0) = 1. The process temperature was considered as a control parameter according to two optimality criteria: maximizing the yield of target naphthenes (f1) at the end of the reaction, and maximizing the conversion of feedstock (f2). Values f1 were in the range of 0.43–0.79; conversion — 0.01–0.03; temperature — 200–300 K. The growth of temperature was accompanied by an increase in the yield of target naphthenes and a decrease in the conversion of feedstock. Each solution obtained was not an unimprovable one. When modeling the process of hydrogenation of PAH, an algorithm was launched with a population size of 100 and a number of generations of 100. A program implementing the NSGA-II algorithm was developed. The optimal set of values of the PAH hydrogenation reaction temperature was calculated, which made it possible to obtain unimprovable values of the optimality criteria — maximizing the yield of target naphthenes and conversion of feedstock.

Discussion and Conclusion. The NSGA-II algorithm is effective for solving the problem of non-dominance, and deriving the optimal solution for all criteria. Future research should be devoted to the selection of optimal algorithm parameters to increase the speed of the solution. Based on the obtained theoretical optimal conditions of the PAH hydrogenation reaction, it is possible to implement the process in industry