Fiosina, J.; Sievers, P.; Kanagaraj, G.; Drache, M.; Beuermann, S. Reverse Engineering of Radical Polymerizations by Multi-Objective Optimization. Polymers2024, 16, 945.
Fiosina, J.; Sievers, P.; Kanagaraj, G.; Drache, M.; Beuermann, S. Reverse Engineering of Radical Polymerizations by Multi-Objective Optimization. Polymers 2024, 16, 945.
Fiosina, J.; Sievers, P.; Kanagaraj, G.; Drache, M.; Beuermann, S. Reverse Engineering of Radical Polymerizations by Multi-Objective Optimization. Polymers2024, 16, 945.
Fiosina, J.; Sievers, P.; Kanagaraj, G.; Drache, M.; Beuermann, S. Reverse Engineering of Radical Polymerizations by Multi-Objective Optimization. Polymers 2024, 16, 945.
Abstract
Reverse engineering is applied to identify optimum polymerization conditions for the synthesis of polymer with pre-defined properties. The proposed approach uses multi-objective optimization (MOO) and provides multiple candidate polymerization procedures to reach the targeted polymer property. The objectives for optimization include maximal similarity of molar mass distributions (MMD) compared to the target MMD, minimal reaction time, and maximal monomer conversion. The method is tested for vinyl acetate radical polymerizations and can be adopted to other monomers. The data for the optimization procedure is generated by an in-house developed kinetic Monte-Carlo (kMC) simulator for a selected recipe search space. The proposed reverse engineering algorithm comprises several steps: kMC simulations for the selected recipe search space to derive initial data, performing MOO for a targeted MMD, and identification of the Pareto optimal space. The last step uses a weighted sum optimization function to calculate the weighted score of each candidate polymerization conditions. To decrease the execution time clustering of the search space based on MMDs is applied. The performance of the proposed approach was tested for various target MMDs. The suggested MOO-based reverse engineering provides multiple recipe candidates depending on competing objectives.
Chemistry and Materials Science, Polymers and Plastics
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