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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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Autor(es):
Thomazini, Luis F. V. ; Fonseca, Alexandre F. F.
Número total de Autores: 2
Tipo de documento: Artigo Científico
Fonte: RS ADVANCE; v. 8, n. 7, p. 6-pg., 2023-03-24.
Resumo

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. (AU)

Processo FAPESP: 20/02044-9 - Simulação e modelagem de propriedades físicas de materiais
Beneficiário:Alexandre Fontes da Fonseca
Modalidade de apoio: Auxílio à Pesquisa - Regular