Multiobjective Optimization of a Metal Complex Catalytic Reaction Based on a Detailed Kinetic Model with Parallelization of Calculations

Abstract

The solution of the multiobjective optimization problem was performed with the help of the Pareto approximation algorithm. The problem of multiobjective optimization of the reaction process conditions for the olefin hydroalumination catalytic reaction, with the presence of organoaluminum compounds diisobutylaluminiumchloride, diisobutylaluminiumhydrate, and triisobutylaluminum, was solved. The optimality criteria are the yield of the reaction resultants. The largest yield of the high-order organoaluminum compound Bu2AlR was observed for the reactions with diisobutylaluminiumhydrate and triisobutylaluminum. Such results were obtained due to the fact that in the case of diisobutylaluminiumchloride, Bu2AlR was used for the formation of ClBuAlR. The yield of the Schwartz reagent Cp2ZrHCl was higher by a third in the reaction in the presence of diisobutylaluminiumchloride. Unlike the experimental isothermal conditions, the temperature optimal control showed the sufficiency of the gradual growth temperature for achieving the same or higher values of optimality criteria. For computational experiments, the algorithm for solving the multi-criteria optimization problem was parallelized using an island model.

Keywords

• multiobjective optimization
• optimal control
• detailed kinetic model
• Pareto approximation
• olefins hydroalumination with organoaluminum compounds
• parallelization of calculations