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arXiv · 2311.06866

Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 3. N-isopropyl acrylamide

Elena F. Sheka
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Abstract

The first experience of virtual free-radical copolymerization (FRCP) of vinyl monomers with stable radicals in the framework of the digital twins (DTs) concept (arXiv:2309.11616 [physics.chem-ph] and arXiv:2311.02752 [cond-mat.mtrl-sci]) is extended to N-isopropylacrylamide (NIPA). The virtualization of the chemical process is based on the concept of a chain reaction that covers a set of elementary reactions (ERs) and is the most suitable for quantum chemical treatment. The calculations were performed using a semi-empirical version of the unrestricted Hartree-Fock approximation. Once input in the chemical reactor, providing free-radical polymerization of NIPA, the fullerene C60 inhibits capturing the formed monomer-radicals and terminates the polymerization. The obtained virtual kinetic data, providing the appearance of an induction period at the initial stage of the NIPA polymerization, are in a full agreement with experimental reality.

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Elena F. Sheka. 2023-11-12. Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 3. N-isopropyl acrylamide. https://arxiv.org/abs/2311.06866

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