Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 3. N-isopropyl acrylamide
Fuente:
arXiv
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2023
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866911757977518080 |
|---|---|
| author | Sheka, Elena F. |
| author_facet | Sheka, Elena F. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_06866 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 3. N-isopropyl acrylamide Sheka, Elena F. Materials Science 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. |
| title | Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 3. N-isopropyl acrylamide |
| topic | Materials Science |
| url | https://arxiv.org/abs/2311.06866 |