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The first experience of virtual free-radical polymerization of a set of vinylmonomers in the framework of the digital twins (DTs) concept (Polymers 2023,15, 2999) is extended to methyl methacrylate, copolymerized with smalladditives of stable radicals such as fullerene C60 and TEMPO. Thevirtualization of chemical processes is based on the assumption of basic chainreactions that lay the foundation of polymerization. In the current study, aset of elementary reactions, covering the initial stage of the polymerization,is considered. The reactions are the most suitable for quantum chemicaltreatment. The calculations, covering about 30 DTs, were carried out using asemi-empirical version of the unrestricted Hartree-Fock approximation. The mainenergy and spin-density parameters of the ground state of DTs are determined.The barrier profiles of three DTs were calculated, which led the foundation fordetermining the activation energy of the studied processes. The decisive roleof spins in the formation of transition states of these processes is confirmed.The two stable radicals behave quite differently with respect to thepolymerization of the studied monomer. The action of fullerene C60 concernsmainly the capturing of the initiating free radicals, anchoring them to themolecule body and thus slowing the main polarization process. In contrast,TEMPO effectively capture monomer radicals manifesting itself as a killer ofthe polymerization thus providing the appearance of the induction period inpractice. The obtained virtual kinetic data are in a full consent withexperimental reality.

Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 1. Methyl methacrylate