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.
Bending characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulations / Izadi R.; Tuna M.; Trovalusci P.; Fantuzzi N.. - In: MECHANICS OF ADVANCED MATERIALS AND STRUCTURES. - ISSN 1537-6494. - STAMPA. - 0:(2021), pp. 1-18. [10.1080/15376494.2021.2011499]
Bending characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulations
Fantuzzi N.
2021
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.