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Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 3. N-isopropyl acrylamide. (arXiv:2311.06866v2 [cond-mat.mtrl-sci] UPDATED)

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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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