Digitalization of free-radical polymerization

The present paper provides the first attempt of the digitalization of a complex polymerization process. It represents free-radical polymerization of vinyl monomers in the presence of additives, comprising the stable radicals TEMPO and C60 fullerene in small amounts. Chain-reactions are the essence of this chemical process. The quantum-chemical concept of elementary reactions; digital-twin presentation of their participants; virtual thermodynamic and kinetic descriptors; digital polymerization passports of individually composed reaction solutions lay the foundation of the digitalization carried out. Polymerization-passport predictions made for a number of reaction solutions with different vinyl monomers and/or different initiating free radicals are fully consistent with chemical reality. © 2025