Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 3. N-isopropyl acrylamide
| Autor: | Sheka, Elena F. |
|---|---|
| Rok vydání: | 2023 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | 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. Comment: 8 pages, 2 figures, 2 tables |
| Databáze: | arXiv |
| Externí odkaz: |
|