Molecular Simulation of the Influence of Chemical Cross-Links on the Shear Strength of Carbon Nanotube−Polymer Interfaces

The influence of chemical cross-links between a single-walled fullerene nanotube and a polymer matrix on the matrix−nanotube shear strength has been studied using molecular dynamics simulations. A (10,10) nanotube embedded in either a crystalline or amorphous polyethylene matrix is used as a model for a nonbonded interface (in the absence of cross-links). The simulations predict that shear strengths and critical lengths required for load transfer can be enhanced and decreased, respectively, by over an order of magnitude with the formation of cross-links involving less than 1% of the nanotube carbon atoms. At this level of chemical functionalization, calculations also predict that there is a negligible change in tensile modulus for a (10,10) nanotube.