Digitalization of Free-Radical Polymerization

2023/12/01 by Sheka, Elena F. · 1 citation
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft)

paper · doi:10.48550/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.

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• Spin covalent chemistry of carbon

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