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

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 molecular dynamics (MD) simulations. Through a non-linear optimization approach, bending rigidities obtained from atomistic simulations are compared to those derived continua. For MD simulations, novel method ensuring pure is introduced modeling, micropolar, constrained modified couple stress theories employed. results reveal that adopted theories, notably micropolar theory, provide reasonable outcomes with an obvious failure classical Cauchy theory.