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Polymers 2018, 10(7), 792; https://doi.org/10.3390/polym10070792

Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments

1
Faculty of Physics, Lomonosov Moscow State University, Leninskie gory, 1-2, 119991 Moscow, Russia
2
Department of General Physics, Tver State University, Sadovyj per., 35, 170002 Tver, Russia
3
Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova st., 28, 119991 Moscow, Russia
4
Institute of New Carbon Materials and Technologies, Leninskie gory, 1-11, 119991 Moscow, Russia
5
Faculty of Chemistry, Lomonosov Moscow State University, Leninskie gory, 1-3, 119991 Moscow, Russia
*
Author to whom correspondence should be addressed.
Received: 15 June 2018 / Revised: 12 July 2018 / Accepted: 14 July 2018 / Published: 19 July 2018
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Abstract

We studied the static and dynamic mechanical properties of crosslinked polymer matrices using multiscale simulations and experiments. We continued to develop the multiscale methodology for generating atomistic polymer networks, and applied it to the case of phthalonitrile resin. The mechanical properties of the resulting networks were analyzed using atomistic molecular dynamics (MD) and dissipative particle dynamics (DPD). The Young’s and storage moduli increased with conversion, due both to the appearance of a network of covalent bonds, and to freezing of degrees of freedom and lowering of the glass transition temperature during crosslinking. The simulations’ data showed good quantitative agreement with experimental dynamic mechanical analysis measurements at temperatures below the glass transition. The data obtained in MD and DPD simulations at elevated temperatures were conformable. This makes it possible to use the suggested approach for the prediction of mechanical properties of a broad range of polymer matrices, including ones with high structural heterogeneity. View Full-Text
Keywords: polymer matrix; phthalonitrile resin; dynamic mechanical analysis; conversion; sol-gel transition polymer matrix; phthalonitrile resin; dynamic mechanical analysis; conversion; sol-gel transition
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Guseva, D.V.; Rudyak, V.Y.; Komarov, P.V.; Bulgakov, B.A.; Babkin, A.V.; Chertovich, A.V. Dynamic and Static Mechanical Properties of Crosslinked Polymer Matrices: Multiscale Simulations and Experiments. Polymers 2018, 10, 792.

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