Optimizing Structural and Mechanical Properties of Coiled Carbon Nanotubes with NSGA-II and Reactive Molecular Dynamics Simulation

Coiled Carbon Nanotubes (CCNTs) are increasingly set to become a vital factor in the new generation of nanodevices and energy-absorbing materials due their outstanding properties. In following work, multi-objective optimization CCNTs is applied regarding mechanical performances. Apart from finding best trade-off between conflicting properties (e.g. yield stress strain), enables us find astonishing concerning stretchability. To our knowledge, these structures have not been recognized before, both experimentally computationally. Several highly accurate analytical equations derived by insights findings fitting theoretical model results Molecular Dynamics (MD) simulations. The resulted optimizations resilient because two distinct deformation mechanisms depending on dimensions CCNTs. For small CCNTs, extraordinary extensibility mainly contributed buckling nanohinge-like with maintaining inner coil diameter, whereas for large this accomplished creation straight CNT-like structure inner-edge CCNT helical graphene ribbon twisted around it. These would shed light design based nanodevices.