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Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments

Recently, a strong structural ordering of thermoplastic semi-crystalline polyimides near single-walled carbon nanotubes (SWCNTs) was found that can enhance their mechanical properties. In this study, a comparative analysis of the results of microsecond-scale all-atom computer simulations and experim...

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Autores principales: Nazarychev, Victor M., Vaganov, Gleb V., Larin, Sergey V., Didenko, Andrey L., Elokhovskiy, Vladimir Yu., Svetlichnyi, Valentin M., Yudin, Vladimir E., Lyulin, Sergey V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370852/
https://www.ncbi.nlm.nih.gov/pubmed/35956666
http://dx.doi.org/10.3390/polym14153154
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author Nazarychev, Victor M.
Vaganov, Gleb V.
Larin, Sergey V.
Didenko, Andrey L.
Elokhovskiy, Vladimir Yu.
Svetlichnyi, Valentin M.
Yudin, Vladimir E.
Lyulin, Sergey V.
author_facet Nazarychev, Victor M.
Vaganov, Gleb V.
Larin, Sergey V.
Didenko, Andrey L.
Elokhovskiy, Vladimir Yu.
Svetlichnyi, Valentin M.
Yudin, Vladimir E.
Lyulin, Sergey V.
author_sort Nazarychev, Victor M.
collection PubMed
description Recently, a strong structural ordering of thermoplastic semi-crystalline polyimides near single-walled carbon nanotubes (SWCNTs) was found that can enhance their mechanical properties. In this study, a comparative analysis of the results of microsecond-scale all-atom computer simulations and experimental measurements of thermoplastic semi-crystalline polyimide R-BAPB synthesized on the basis of dianhydride R (1,3-bis-(3′,4-dicarboxyphenoxy) benzene) and diamine BAPB (4,4′-bis-(4″-aminophenoxy) biphenyl) near the SWCNTs on the rheological properties of nanocomposites was performed. We observe the viscosity increase in the SWCNT-filled R-BAPB in the melt state both in computer simulations and experiments. For the first time, it is proven by computer simulation that this viscosity change is related to the structural ordering of the R-BAPB in the vicinity of SWCNT but not to the formation of interchain linkage. Additionally, strong anisotropy of the rheological properties of the R-BAPB near the SWCNT surface was detected due to the polyimide chain orientation. The increase in the viscosity of the polymer in the viscous-flow state and an increase in the values of the mechanical characteristics (Young’s modulus and yield peak) of the SWCNT-R-BAPB nanocomposites in the glassy state are stronger in the directions along the ordering of polymer chains close to the carbon nanofiller surface. Thus, the new experimental data obtained on the R-BAPB-based nanocomposites filled with SWCNT, being extensively compared with simulation results, confirm the idea of the influence of macromolecular ordering near the carbon nanotube on the mechanical characteristics of the composite material.
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spelling pubmed-93708522022-08-12 Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments Nazarychev, Victor M. Vaganov, Gleb V. Larin, Sergey V. Didenko, Andrey L. Elokhovskiy, Vladimir Yu. Svetlichnyi, Valentin M. Yudin, Vladimir E. Lyulin, Sergey V. Polymers (Basel) Article Recently, a strong structural ordering of thermoplastic semi-crystalline polyimides near single-walled carbon nanotubes (SWCNTs) was found that can enhance their mechanical properties. In this study, a comparative analysis of the results of microsecond-scale all-atom computer simulations and experimental measurements of thermoplastic semi-crystalline polyimide R-BAPB synthesized on the basis of dianhydride R (1,3-bis-(3′,4-dicarboxyphenoxy) benzene) and diamine BAPB (4,4′-bis-(4″-aminophenoxy) biphenyl) near the SWCNTs on the rheological properties of nanocomposites was performed. We observe the viscosity increase in the SWCNT-filled R-BAPB in the melt state both in computer simulations and experiments. For the first time, it is proven by computer simulation that this viscosity change is related to the structural ordering of the R-BAPB in the vicinity of SWCNT but not to the formation of interchain linkage. Additionally, strong anisotropy of the rheological properties of the R-BAPB near the SWCNT surface was detected due to the polyimide chain orientation. The increase in the viscosity of the polymer in the viscous-flow state and an increase in the values of the mechanical characteristics (Young’s modulus and yield peak) of the SWCNT-R-BAPB nanocomposites in the glassy state are stronger in the directions along the ordering of polymer chains close to the carbon nanofiller surface. Thus, the new experimental data obtained on the R-BAPB-based nanocomposites filled with SWCNT, being extensively compared with simulation results, confirm the idea of the influence of macromolecular ordering near the carbon nanotube on the mechanical characteristics of the composite material. MDPI 2022-08-02 /pmc/articles/PMC9370852/ /pubmed/35956666 http://dx.doi.org/10.3390/polym14153154 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Nazarychev, Victor M.
Vaganov, Gleb V.
Larin, Sergey V.
Didenko, Andrey L.
Elokhovskiy, Vladimir Yu.
Svetlichnyi, Valentin M.
Yudin, Vladimir E.
Lyulin, Sergey V.
Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments
title Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments
title_full Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments
title_fullStr Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments
title_full_unstemmed Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments
title_short Rheological and Mechanical Properties of Thermoplastic Crystallizable Polyimide-Based Nanocomposites Filled with Carbon Nanotubes: Computer Simulations and Experiments
title_sort rheological and mechanical properties of thermoplastic crystallizable polyimide-based nanocomposites filled with carbon nanotubes: computer simulations and experiments
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370852/
https://www.ncbi.nlm.nih.gov/pubmed/35956666
http://dx.doi.org/10.3390/polym14153154
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