Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations

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 macro...

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Published inInternational journal of molecular sciences Vol. 24; no. 3; p. 2473
Main Authors Pedrielli, Andrea, Dapor, Maurizio, Gkagkas, Konstantinos, Taioli, Simone, Pugno, Nicola Maria
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 27.01.2023
MDPI
Subjects
Carbon
carbon linkers
Dynamic mechanical properties
Fibers
force fields
Investigations
Ion beams
Load transfer
Mechanical properties
Molecular dynamics
Molecular Dynamics Simulation
nanotube bundles
Nanotubes, Carbon - chemistry
Radiation
Simulation
Yarn
nanotube bundles
carbon linkers
molecular dynamics
force fields
mechanical properties
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Summary: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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ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms24032473