Distinct Element Simulation of Mechanical Properties of Hypothetical CNT Nanofabrics

Abstract

A universal framework for modeling composites and fabrics of micro- and nanofibers, such as carbon nanotubes, carbon fibers and amyloid fibrils, is presented. Within this framework, fibers are represented with chains of rigid bodies, linked with elastic bonds. Elasticity of the bonds utilizes recently developed enhanced vector model formalism. The type of interactions between fibers is determined by their nature and physical length scale of the simulation. The dynamics of fibers is computed using the modification of rigid particle dynamics module of the waLBerla multiphysics framework. Our modeling system demonstrates exceptionally high parallel performance combined with the physical accuracy of the modeling. The efficiency of our technique is demonstrated with an illustrative mechanical test on a hypothetical carbon nanotube textile. In this example, the elasticity of the fibers represents the coarse-grained covalent bond within CNT surface, whereas interfiber interactions represent coarse-grained van der Waals forces between cylindrical segments of nanotubes. Numerical simulation demonstrates stability and extremal strength of a hypothetical carbon nanotube fabric.