ArticlePolymers2023
Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins.
Article in Polymers, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 9 citations in OpenAlex.
- Computational study of the kinetics and mechanism of radical polymerization of acrylic acid and derivatives in organic solvents.RSC advances · 2026Article
- The Alchemist, the Scientist, and the Robot: Exploring the Potential of Human-AI Symbiosis in Self-Driving Polymer Laboratories.Macromolecular rapid communications · 2025Review
- The Triumph of the Spin Chemistry of Fullerene CInternational journal of molecular sciences · 2024Review
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1 author at 1 institution in 1 country.
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Abstract
The first case of virtual polymerization based on the concept of digital twins (DTs) is presented. The free-radical polymerization of vinyl monomers is considered to be a chain reaction consisting of a set of elementary ones. Those three types, related to the polymerization initiation and propagation as well as to the termination of polymer chain growth, are discussed. Special sets of DTs, whose total number approaches 60, distinguish each reaction type. The calculations are carried out using a semi-empirical version of the unrestricted Hartree-Fock approximation. The main energy and spin-density parameters of the ground state of the DTs are determined. The barrier profiles of two pairs of DTs are calculated, based on which two Evans-Polanyi-Semenov relations, attributed to elementary reactions of type (1) and (2), are constructed. These provide a quite reliable evaluation of the activation energy for the initiation and propagation of the free-radical polymerization of vinyl monomers in all the cases. The decisive role of spins in the formation of the elementary reaction transition states is established.
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