Abstract
A mesoscopic model of a nanocomposite based on crosslinked polymer networks with embedded clay nanoparticles was developed. The model makes it possible to predict the main trends in changes in the mechanical properties of systems, taking into account the degree of crosslinking of nanoparticles with a polymer matrix. The performed simulations showed that modified nanoparticles can significantly improve the Young’s modulus of the nanocomposite compared to the unfilled polymer. It was also shown that the average value of the number of load-bearing chains determines the mechanical response of the coarse-grained model of the polymer system.
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ACKNOWLEDGMENTS
We thank P.G. Khalatur for topological analysis software and DPD_NPT_chem and also A. A. Gavrilov for the dpdBig software.
Funding
This work was supported by the Ministry of Education and Science of the Russian Federation (agreement no. 075-15-2020-794) using facilities of the Supercomputer Complex, Moscow State University [17].
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Translated by V. Glyanchenko
This article was submitted to the virtual issue “Young Scientists of the RAS.”
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Malyshev, M.D., Guseva, D.V. & Komarov, P.V. Effect of Surface Modification of Nanoparticles on the Mechanical Properties of Highly Crosslinked Epoxy Nanocomposites: Mesoscopic Simulation. Dokl Phys Chem 500, 92–96 (2021). https://doi.org/10.1134/S0012501621090025
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DOI: https://doi.org/10.1134/S0012501621090025