Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins
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 propagatio...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-07-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/15/14/2999 |
| _version_ | 1797587757315391488 |
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| author | Elena F. Sheka |
| author_facet | Elena F. Sheka |
| author_sort | Elena F. Sheka |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-11T00:43:26Z |
| format | Article |
| id | doaj.art-e46bc869d0f04c469fb5c23fa3f72fdc |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-11T00:43:26Z |
| publishDate | 2023-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-e46bc869d0f04c469fb5c23fa3f72fdc2023-11-18T21:01:53ZengMDPI AGPolymers2073-43602023-07-011514299910.3390/polym15142999Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital TwinsElena F. Sheka0Institute of Physical Researches and Technology, Peoples’ Friendship University of Russia (RUDN University), 117198 Moscow, RussiaThe 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.https://www.mdpi.com/2073-4360/15/14/2999chain-reaction mechanismvinyl monomersfree-radical polymerizationdigital twins approachenergy graphsspin-origin transition state |
| spellingShingle | Elena F. Sheka Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins Polymers chain-reaction mechanism vinyl monomers free-radical polymerization digital twins approach energy graphs spin-origin transition state |
| title | Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins |
| title_full | Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins |
| title_fullStr | Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins |
| title_full_unstemmed | Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins |
| title_short | Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins |
| title_sort | virtual free radical polymerization of vinyl monomers in view of digital twins |
| topic | chain-reaction mechanism vinyl monomers free-radical polymerization digital twins approach energy graphs spin-origin transition state |
| url | https://www.mdpi.com/2073-4360/15/14/2999 |
| work_keys_str_mv | AT elenafsheka virtualfreeradicalpolymerizationofvinylmonomersinviewofdigitaltwins |