Mechanical Characterization of Carbon Nanotube-Integrated Polymer Composites: A Molecular Dynamics Study

Carbon nanotubes (CNTs) serve as a fiber for the use in composite materials, enhancing their mechanical properties. While previous experimental studies have provided fundamental insights into the characterization and mechanisms of CNT’s, such as crack path bridging, the atomic-level understanding of CNTs in a polymer matrix remains elusive. In this study, we perform molecular dynamics simulations using the ReaxFF reactive force field to investigate the mechanical properties and interactions of CNTs in a polymer matrix under high-temperature conditions. Our focus is on fiber-matrix interactions, specifically revealing CNTs’ pullout speeds, interfacial shear stress, and the degree of cross linking. We believe that our work can help better understand the polymer degradation and failure mechanisms at high temperatures, as well as the evaluation of CNT properties and performance during cyclic loading.