Adhesion energy in carbon nanotube-polyethylene composite: Effect of chirality

This work presents a study of the adhesion energy between carbon nanotube-polyethylene matrix based on molecular dynamics simulations. Specifically, the study focuses on the influence of carbon nanotube chirality on adhesion energy. It is observed that composites that utilize nanotubes with smaller chiral angles achieve higher adhesion energy, and tend to have smaller diameter and longer cylindrical axes compared to those with larger chiral angles. A zigzag nanotube (zero-chiral angle) undergoes considerable deformation to achieve an equilibrium configuration that has relatively maximum adhesion energy. On the other hand, the armchair nanotube (30° chiral angle) deforms moderately to reach equilibrium with minimal adhesion bonds to the polyethylene matrix.