Abstract
The first experience of virtual free-radical polymerization of a set of vinyl monomers within the framework of the digital twins (DTs) concept (Polymers 2023, 15, 2999) is extended to methyl methacrylate, copolymerized with small additives of stable radicals such as fullerene C60 and TEMPO. A set of elementary reactions, covering the initial stage of the polymerization, is considered. The calculations, encompassing about 30 DTs, were carried out using a semi-empirical version of the unrestricted two-determinant Hartree-Fock approximation. The main energy and spin-density parameters of the ground state of DTs are determined. The barrier profiles of the decomposition of three DTs were calculated laying the foundation for determining the activation energy of the studied processes. The decisive role of spins in the formation of transition states is confirmed. A drastic difference in the copolymerization with fullerene C60 and TEMPO is established. The obtained virtual kinetic data are in a full consent with experimental reality.
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