A Parallel Cellular Automata Model of the Mechanical Behavior of Super Carbon Nanotubes

The proposed project aims to develop a parallel cellular automata (CA) algorithm for the simulation of the mechanical behavior of super carbon nanotubes (CNTs) in a personal computer (PC) environment. By linking the atomistic and continuum mechanics methods, the proposed parallel CA algorithm will be as accurate as the molecular mechanics method but allow much faster simulation. In the atomistic-based CA model, a super CNT is treated as a discrete system in which the interaction between atoms is described using Tersoff-Brenner’s many-body potential, while the solution framework is based on the proposed CA algorithm which ensures the positive definiteness of stiffness matrix. Hence, the proposed parallel CA model will be suitable for the mechanics simulation of large CNT systems, termed “super CNTs”. Based on the proposed algorithm, a parallel FORTRAN code will be established to predict the bending, tension, and fracture behaviors of super CNTs. The proposed parallel CA model, once verified, will provide a comprehensive understanding of super CNTs, which is the key towards achieving practical applications of this new class of materials.