Multiscale Theories and Applications: From Microstructure Design to Macroscopic Assessment for Carbon Nanotubes Networks

Abstract Carbon nanotube (CNT) networks enable CNTs to be used as building blocks for synthesizing novel advanced materials, thus taking full advantage of the superior properties of individual CNTs. Multiscale analyses have to be adopted to study the load transfer mechanisms of CNT networks from the atomic scale to the macroscopic scale due to the huge computational cost. Among them, fully resolved structural features include the graphitic honeycomb lattice (atomic), inter-tube stacking (nano) and assembly (meso) of CNTs. On an atomic scale, the elastic properties, ultimate stresses, and failure strains of individual CNTs with distinct chiralities and radii are obtained under various loading conditions by molecular mechanics. The dependence of the cohesive energies on spacing distances, crossing angles, size and edge effects between two CNTs is analyzed through continuum modeling in nanoscale. The mesoscale models, which neglect the atomic structures of individual CNTs but retain geometrical information about the shape of CNTs and their assembly into a network, have been developed to study the multi-level mechanism of material deformation and microstructural evolution in CNT networks under stretching, from elastic elongation, strengthening to damage and failure. This paper summarizes the multiscale theories mentioned above, which should provide insight into the optimal assembling of CNT network materials for elevated mechanical performance.