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.

A Study on the Effect of Doping Metallic Nanoparticles on Fracture Properties of Polylactic Acid Nanofibres via Molecular Dynamics Simulation

“…Atomistic simulations allow for a detailed and precise investigation of the mechanical behaviour at the atomic scale, providing insight into the underlying mechanisms that govern the mechanical properties of nanofibres. Moreover, simulations can be performed under controlled conditions, eliminating the effects of external factors that may impact experimental results [ 35 , 36 ]. Molecular dynamics (MD) is one of the widely used atomistic simulation techniques that use classical mechanics to model the motion of atoms and molecules in a material [ 37 ].…”

Stability Analysis of Shear Deformable Inhomogeneous Nanocomposite Cylindrical Shells under Hydrostatic Pressure in Thermal Environment

“…Avey et al [ 40 ] examined the mathematical modeling and solution of the nonlinear vibration problem of laminated plates with CNT-originating layers interacting with a two-parameter elastic foundation. Izadi et al [ 41 ] studied the bending characteristics of CNTs using micropolar elasticity models and MD simulations. Ipek et al [ 42 ] investigated the buckling behavior of nanocomposite plates with functionally graded properties under compressive loads in elastic and thermal environments.…”

On the Solution of Thermal Buckling Problem of Moderately Thick Laminated Conical Shells Containing Carbon Nanotube Originating Layers

“…In particular, the discovery of CNTs has increased their popularity, as well as the availability of nanocomposites. Today, among the nanocomposites formed by the reinforcement of the main matrix with carbon nanotubes, polymer-based nanocomposites are more popular than metal and ceramic-based nanocomposites, and are used more frequently in various industries [ 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 ].…”