Investigation of welding process of vitrimer-based material: meso-scale simulation
P.V. Komarov1,2, M.D. Malyshev1,2
1 Tver State University
2 A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
DOI: 10.26456/pcascnn/2022.14.435
Original article
Abstract: 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.
Keywords: vitrimers, network polymers, mesoscopic modeling, dissipative particle dynamics, bond exchange reaction
- Pavel V. Komarov – Dr. Sc., Docent, General Physics Department, Tver State University , Leading Researcher Laboratory of Physical Chemistry of Polymers A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
- Maxim D. Malyshev – ассистент кафедры физической химии, Tver State University, младший научный сотрудник лаборатории компьютерного моделирования макромолекул A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Reference:
Komarov, P.V. Investigation of welding process of vitrimer-based material: meso-scale simulation / P.V. Komarov, M.D. Malyshev // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 435-449. DOI: 10.26456/pcascnn/2022.14.435. (In Russian).
Full article (in Russian): download PDF file
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