Investigation of welding process of vitrimer-based material: meso-scale simulation
A self-healing epoxy material is considered, based on bisphenol A diglycidyl ether and atricarboxylic fatty acid hardener, belonging to a new class of polymers called vitrimers. The res toration of the integrity of such systems in the case of a damage occurs due to the exchange reaction of covalent...
| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2022-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-435/?lang=en |
| _version_ | 1811198636669796352 |
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| author | P.V. Komarov M.D. Malyshev |
| author_facet | P.V. Komarov M.D. Malyshev |
| author_sort | P.V. Komarov |
| collection | DOAJ |
| description | A self-healing epoxy material is considered, based on bisphenol A diglycidyl ether and atricarboxylic fatty acid hardener, belonging to a new class of polymers called vitrimers. The res toration of the integrity of such systems in the case of a damage occurs due to the exchange reaction of covalent bonds between the comonomers forming a polymer network. In our previous work, we have developed a model of this material based on the method of reactive dissipative particle dynamics. In this work, we apply our model to study the welding process of vitrimer samples cut into two parts. The control of the integrity of the structure of the systems was carried out using a topological analysis by calculating the distributions over the lengths of simple cycles and the density of the number of load-bearing circuits. It has been shown that the rate of restoration of the integrity of the systems is determined by the concentration of the catalyst and the degree of crosslinking of the polymer. The results obtained also indicate that in the case of a high degree of crosslinking of the polymer, as well as a low catalyst concentration, the structure of the system is highly inhomogeneous. |
| first_indexed | 2024-04-12T01:34:39Z |
| format | Article |
| id | doaj.art-f2912ac6a8c046b0915bd410cc357235 |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-04-12T01:34:39Z |
| publishDate | 2022-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-f2912ac6a8c046b0915bd410cc3572352022-12-22T03:53:23ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602022-12-011443544910.26456/pcascnn/2022.14.435Investigation of welding process of vitrimer-based material: meso-scale simulation P.V. Komarov0M.D. Malyshev1Tver State University, Tver, RussiaTver State University, Tver, Russia A self-healing epoxy material is considered, based on bisphenol A diglycidyl ether and atricarboxylic fatty acid hardener, belonging to a new class of polymers called vitrimers. The res toration of the integrity of such systems in the case of a damage occurs due to the exchange reaction of covalent bonds between the comonomers forming a polymer network. In our previous work, we have developed a model of this material based on the method of reactive dissipative particle dynamics. In this work, we apply our model to study the welding process of vitrimer samples cut into two parts. The control of the integrity of the structure of the systems was carried out using a topological analysis by calculating the distributions over the lengths of simple cycles and the density of the number of load-bearing circuits. It has been shown that the rate of restoration of the integrity of the systems is determined by the concentration of the catalyst and the degree of crosslinking of the polymer. The results obtained also indicate that in the case of a high degree of crosslinking of the polymer, as well as a low catalyst concentration, the structure of the system is highly inhomogeneous. https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-435/?lang=envitrimersnetwork polymersmesoscopic modelingdissipative particle dynamicsbond exchange reaction |
| spellingShingle | P.V. Komarov M.D. Malyshev Investigation of welding process of vitrimer-based material: meso-scale simulation Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов vitrimers network polymers mesoscopic modeling dissipative particle dynamics bond exchange reaction |
| title | Investigation of welding process of vitrimer-based material: meso-scale simulation |
| title_full | Investigation of welding process of vitrimer-based material: meso-scale simulation |
| title_fullStr | Investigation of welding process of vitrimer-based material: meso-scale simulation |
| title_full_unstemmed | Investigation of welding process of vitrimer-based material: meso-scale simulation |
| title_short | Investigation of welding process of vitrimer-based material: meso-scale simulation |
| title_sort | investigation of welding process of vitrimer based material meso scale simulation |
| topic | vitrimers network polymers mesoscopic modeling dissipative particle dynamics bond exchange reaction |
| url | https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-435/?lang=en |
| work_keys_str_mv | AT pvkomarov investigationofweldingprocessofvitrimerbasedmaterialmesoscalesimulation AT mdmalyshev investigationofweldingprocessofvitrimerbasedmaterialmesoscalesimulation |