Digitalization of Free-Radical Polymerization
arXiv:2312.14163
Abstract
Current paper presents the first attempt of the digitalization of a complex polymerization process representing free-radical polymerization of vinyl monomers in the presence of small additives of stable radicals TEMPO and C60 fullerene. Chain-reaction essence of the chemical process; quantum-chemical concept of elementary reactions; digital-twin presentation of their participants; virtual thermodynamic and kinetic descriptors of the latters; digital polymeryzation passports of individually composed reaction solutions lay the foundation of the digitalization carried out. Polymerization-passport predictions made for a number of solutions with different vinyl monomers and/or different initiating free radicals are fully consistent with chemical reality.
31 pages, 11 figures, 5 tables, 60 references. arXiv admin note: substantial text overlap with arXiv:2311.02752, arXiv:2309.11616