Optimization-based approach to the calibration of mesoscale mechanical models for carbon nanotube systems

Abstract: A new mesoscale mechanical model, describing elastic interactions in carbon nanotubes (CNT) and other nanofilaments, is proposed. Functional form of the developed model is based on enhanced vector model (EVM) that describes basic types of bond deformations: tension, torsion, bending and shear. Calibration of bond stiffnesses is performed by adjusting EVM parameters to reproduce both CNT's deformation energies and shape observed in a full-atomistic simulation. The parameters obtained are compared with the ones obtained from Euler-Bernoulli beam theory considerations. It is found that after certain critical length of a tested CNT specimen its stiffness parameters become length-independent and can be used in mesoscale simulations of CNTs of arbitrary length.