A Data Mining Approach to Investigate the Carbon Nanotubes Mechanical Properties via High-Throughput Molecular Simulation

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.