Multiscale Modeling of Carbon Nanotubes

Abstract

Theoretical modeling and simulation play an important role in understanding the subtle and complex behavior of carbon nanotubes (CNTs). Atomic simulations can capture the microscale mechanism of nanostructures, but they are limited to very small systems due to their huge computational cost. Continuum simulations can extend to large enough systems, however they can’t reflect microscale physical laws of nanostructures. Multiscale modeling that couples atomic simulations and continuum modeling is emerging as a feasible and efficient approach for large-size nanostructures. This chapter aims to systematically illustrate the three components of multiscale modeling of CNTs: atomic simulation, continuum modeling approach, and multiscale coupling scheme. The chapter first reviews several multiscale coupling schemes, and then introduces an atomic modeling approach and a higher-order continuum model. The mesh-free method is employed to implement the continuum discretization, and multiscale analysis is achieved by appropriately coupling the mesh-free continuum framework and the atomic simulation. Computations are carried out for CNTs using atomic simulations, continuum modeling and multiscale analysis, respectively, and the efficiency of multiscale modeling is discussed