A data mining approach to investigate the carbon nanotubes mechanical properties via high-throughput molecular simulation

Yi Xiang, Go Yamamoto

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The relationship of geometrical properties and mechanical properties of carbon nanotubes (CNTs) was investigated by using high-throughput molecular simulation. Geometrical properties such as diameter, number of walls, chirality, and crosslink density were considered. As a key factor in determining the mechanical properties of composites reinforced with CNTs, nominal tensile strength is the focus in this study, which can be calculated by fracture force divided by the full cross-sectional area including the hollow core and the wall thickness. The fracture mode, nominal tensile strength, and nominal Young’s modulus under the condition of CNTs outermost tube loading axial tensile test were evaluated. Three types of fracture modes led by different crosslink densities of CNTs were obtained. By data-mining through large amounts of datasets, we showed that CNTs with small diameter, large number of walls, and crosslinks between walls can have high nominal tensile strength. We demonstrated that zigzag-type CNTs with crosslink density of approximately 1.5%-2.5%, armchair-type CNTs with crosslink density of approximately 3%-4% can help improve the load transfer from the outer tube to the inner tube the most.

Original languageEnglish
Title of host publicationMaterial Science and Engineering Technology IX - Selected peer-reviewed full text papers from the 9th ICMSET 2020, 9th ICNNN 2020, and 5th ICMTA 2020
EditorsRamesh K. Agarwal
PublisherTrans Tech Publications Ltd
Pages29-36
Number of pages8
ISBN (Print)9783035737844
DOIs
Publication statusPublished - 2021
Event9th International Conference on Material Science and Engineering Technology, ICMSET 2020, 9th International Conference on Nanostructures, Nanomaterials and Nanoengineering, ICNNN 2020, and 5th International Conference on Materials Technology and Applications, ICMTA 2020 - Kyoto, Japan
Duration: 2020 Oct 92020 Oct 12

Publication series

NameMaterials Science Forum
Volume1023 MSF
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Conference

Conference9th International Conference on Material Science and Engineering Technology, ICMSET 2020, 9th International Conference on Nanostructures, Nanomaterials and Nanoengineering, ICNNN 2020, and 5th International Conference on Materials Technology and Applications, ICMTA 2020
CountryJapan
CityKyoto,
Period20/10/920/10/12

Keywords

  • Carbon nanotube
  • Crosslink
  • Data mining
  • Mechanical properties
  • Molecular dynamics simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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