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

Yi Xiang, Go Yamamoto

研究成果: Conference contribution

1 被引用数 (Scopus)

抄録

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.

本文言語English
ホスト出版物のタイトルMaterial Science and Engineering Technology IX - Selected peer-reviewed full text papers from the 9th ICMSET 2020, 9th ICNNN 2020, and 5th ICMTA 2020
編集者Ramesh K. Agarwal
出版社Trans Tech Publications Ltd
ページ29-36
ページ数8
ISBN(印刷版)9783035737844
DOI
出版ステータスPublished - 2021
イベント9th 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
継続期間: 2020 10 92020 10 12

出版物シリーズ

名前Materials Science Forum
1023 MSF
ISSN(印刷版)0255-5476
ISSN(電子版)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
国/地域Japan
CityKyoto,
Period20/10/920/10/12

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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