Molecular Dynamics Simulation of Chiral Carbon Nanothread Bundles for Nanofiber Applications

Carbon nanofibers as constructed from various one-dimensional carbon nanostructure, such as sp3 diamond nanowire, sp2 carbon nanotubes, and carbyne, have received enormous interest from both scientific and engineering communities. The newly synthesized nanostructure carbon nanothreads (C_NTH) show superior properties and make them ideal building blocks for high-performance carbon nanofibers. This work systematically investigates the torsional properties of C_NTH bundles through high-throughput large-scale molecular dynamics simulations. Our results show that the torsional behavior of C_NTH bundles depends strongly on the loading direction. By adjusting the enantiomer ratios, we can effectively tune the mechanical properties of the bundle structure, including the strain energy density, elastic limit, and torsional rigidity. Benefiting from their rich structural varieties, this work suggests that carbon nanothreads are promising candidates for the next-generation high-performance carbon nanofiber.