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Fully atomistic molecular dynamics investigation of the simplest model of dry-draw fabrication of carbon nanotube fibers

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Abstract

Macroscopic assemblies of carbon nanotubes (CNTs) are desirable materials because of the excellent CNT properties. Among the methods of production of these CNT materials, the dry-draw fabrication where CNT fibers (CNTFs) are directly pulled out from a CNT forest is known to provide good physical properties. Although it is known that vertical alignment of CNT bundles within the CNT forest is important, the mechanisms behind the dry-draw fabrication of CNTFs are still not completely understood. The simplest known dry-draw model consists of CNT bundles laterally interacting by only van der Waals forces (vdWf). Here, by fully atomistic classical molecular dynamics simulations, we show that the simplest dry-draw model does not produce CNTFs. We also show one important condition for a pair of adjacent CNT bundles to connect themselves under vdWf only and discuss why it leads to the failure of the simplest model.

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Acknowledgments

AFF is a fellow of the Brazilian Agency CNPq-Brazil (303284/2021-8) and acknowledges grants #2020/02044-9 from São Paulo Research Foundation (FAPESP) and #2543/22 from FAEPEX/UNICAMP. This work used resources of the “Centro Nacional de Processamento de Alto Desempenho em São Paulo (CENAPAD-SP)”, project number #proj861, and of the John David Rogers Computing Center (CCJDR) in the Gleb Wataghin Institute of Physics, University of Campinas.

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Authors and Affiliations

  1. Instituto Federal de Educação, Ciência e Tecnologia de São Paulo, Câmpus Caraguatatuba, Caraguatatuba, SP, CEP 11665-071, Brazil

    Luís F. V. Thomazini

  2. Applied Physics Department, Gleb Wataghin Institute of Physics, University of Campinas—UNICAMP, Campinas, SP, CEP 13083-859, Brazil

    Luís F. V. Thomazini & Alexandre F. Fonseca

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  1. Luís F. V. Thomazini
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  2. Alexandre F. Fonseca
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Correspondence to Alexandre F. Fonseca.

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Thomazini, L.F.V., Fonseca, A.F. Fully atomistic molecular dynamics investigation of the simplest model of dry-draw fabrication of carbon nanotube fibers. MRS Advances 8, 349–354 (2023). https://doi.org/10.1557/s43580-023-00552-y

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