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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
Abstract
The manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers connecting the units, which can be obtained, for example, using carbon ion-beam irradiation. In this work, we investigate, via molecular dynamics simulations, the mechanical properties of twisted nanotube bundles in which the linkers are composed of interstitial single carbon atoms. We find a significant interplay between the twist and the percentage of linkers. Finally, we evaluate the suitability of two different force fields for the description of these systems: the dihedral-angle-corrected registry-dependent potential, which we couple for non-bonded interaction with either the AIREBO potential or the screened potential ReboScr2. We show that both of these potentials show some shortcomings in the investigation of the mechanical properties of bundles with carbon linkers.
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Authors (5)
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Andrea Pedrielli
- Fondazione Bruno Kessler, Trento, Italy
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Maurizio Dapor
- European Centre for Theoretical Studies in Nuclear Physics and Related Areas (ECT*), Fondazione Bruno Kessler; Trento Institute for Fundamental Physics and Applications (TIFPA-INFN)
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Konstantinos Gkagkas
- Advanced Material Research Division, Toyota Motor Europe NV/SA, Zaventem, Belgium
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Nicola Maria Pugno
- Laboratory for Bioinspired, Bionic, Nano, Meta Materials & Mechanics, Department of Civil, Environmental and Mechanical Engineering, University of Trento, Italy; School of Engineering and Materials Science, Queen Mary University of London
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Full text
- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.3390/ijms24032473
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Keywords
Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
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INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
no. 24,
ISSN: 1661-6596 - Language:
- English
- Publication year:
- 2023
- Bibliographic description:
- Pedrielli A., Dapor M., Gkagkas K., Taioli S., Pugno N. M.: Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations// INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES -Vol. 24,iss. 3 (2023), s.2473-
- DOI:
- Digital Object Identifier (open in new tab) 10.3390/ijms24032473
- Sources of funding:
-
- his action has received funding from the European Union under grant agreement n. 101046651.
- Verified by:
- Gdańsk University of Technology
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