Some Remarks on Applying Homogenization Theory to Modeling the Constitutive Response of Carbon Nanotubes

Abstract

An approach is described for constructing (using molecular dynamics simulations at the atomic scale) a mathematical model for the constitutive behavior of a carbon nanotube. The method is based on applying homogenization theory to a hexagonal array of carbon atoms with a specific chirality vector. The molecular dynamics simulations generate a set of periodic, rapidly varying, elastic constants for the nanotube. An example is presented to illustrate the technique for a specific array on a nanotube surface.