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

Autor: Guseva DV; Faculty of Physics, Lomonosov Moscow State University, Leninskie gory, 1-2, 119991 Moscow, Russia. guseva@polly.phys.msu.ru., Rudyak VY; Faculty of Physics, Lomonosov Moscow State University, Leninskie gory, 1-2, 119991 Moscow, Russia. vurdizm@gmail.com., Komarov PV; Department of General Physics, Tver State University, Sadovyj per., 35, 170002 Tver, Russia. pvkomarov@gmail.com.; Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova st., 28, 119991 Moscow, Russia. pvkomarov@gmail.com., Bulgakov BA; Institute of New Carbon Materials and Technologies, Leninskie gory, 1-11, 119991 Moscow, Russia. bbulgakov@gmail.com.; Faculty of Chemistry, Lomonosov Moscow State University, Leninskie gory, 1-3, 119991 Moscow, Russia. bbulgakov@gmail.com., Babkin AV; Institute of New Carbon Materials and Technologies, Leninskie gory, 1-11, 119991 Moscow, Russia. ababkin@inumit.ru.; Faculty of Chemistry, Lomonosov Moscow State University, Leninskie gory, 1-3, 119991 Moscow, Russia. ababkin@inumit.ru., Chertovich AV; Faculty of Physics, Lomonosov Moscow State University, Leninskie gory, 1-2, 119991 Moscow, Russia. chertov@polly.phys.msu.ru.
Jazyk: angličtina
Zdroj: Polymers [Polymers (Basel)] 2018 Jul 19; Vol. 10 (7). Date of Electronic Publication: 2018 Jul 19.
DOI: 10.3390/polym10070792
Abstrakt: 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.
Databáze: MEDLINE
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