TY - GEN
T1 - A data mining approach to investigate the carbon nanotubes mechanical properties via high-throughput molecular simulation
AU - Xiang, Yi
AU - Yamamoto, Go
N1 - Funding Information:
The authors thank Prof. T. Okabe and Prof. K. Shirasu of the Department of Aerospace Engineering, Tohoku University and Prof. G. Kikugawa of the Institute of Fluid Science, Tohoku University for technical assistance in the CNT modeling and MD calculations.
Publisher Copyright:
© 2021 Trans Tech Publications Ltd, Switzerland.
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - Carbon nanotube
KW - Crosslink
KW - Data mining
KW - Mechanical properties
KW - Molecular dynamics simulation
UR - http://www.scopus.com/inward/record.url?scp=85103320792&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85103320792&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/MSF.1023.29
DO - 10.4028/www.scientific.net/MSF.1023.29
M3 - Conference contribution
AN - SCOPUS:85103320792
SN - 9783035737844
T3 - Materials Science Forum
SP - 29
EP - 36
BT - Material Science and Engineering Technology IX - Selected peer-reviewed full text papers from the 9th ICMSET 2020, 9th ICNNN 2020, and 5th ICMTA 2020
A2 - Agarwal, Ramesh K.
PB - Trans Tech Publications Ltd
T2 - 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
Y2 - 9 October 2020 through 12 October 2020
ER -