Radical-chemistry-driven polymer synthesis, modification, and recycling: trends in modeling to upgrade our knowledge and process design

Polymer synthesis, modification, and recycling are important polymer reaction engineering (PRE) processes that rely in many cases on radical chemistry. The optimal settings and innovation depend strongly on the characterization degree, which is complicated by the many chain lengths, compositions, and topologies. To grasp macromolecular variations, we need to bridge experimental and modeling methods, the latter the focus of the present work. Emphasis is on (i) faster kinetic Monte Carlo simulations; (ii) the striving for universal solvers; (iii) protocols for parameter determination; (iv) modeling outputs for structure-property relationships; and (v) optimization via artificial intelligence and machine learning methods.