Bending characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulations

Abstract

The present paper aims at evaluating non-classical continuum parameters for each class of armchair and zigzag single-walled CNTs focusing on the scale effect in their flexural behavior observed in molecular dynamics (MD) simulations. Through a non-linear optimization approach the bending rigidities obtained from atomistic simulations are compared to those derived from non-classical continua. For MD simulations a novel method ensuring pure bending is introduced and for continuum modeling micropolar constrained micropolar and modified couple stress theories are employed. The results reveal that adopted non-classical theories notably micropolar theory provide reasonable outcomes with an obvious failure of classical Cauchy theory. © 2023 Elsevier B.V. All rights reserved.