Atomistic simulation study of Mechanical Properties of Polymer reinforced nano composites at high Nano-filler content.

Computational investigations of carbon nanotubes (CNTs) as reinforcing fibers in polymer composites have predominantly focused on fiber–matrix interactions, examining mechanical properties such as CNT pullout velocity, interfacial shear stress, and the degree of cross-linking. While these studies have significantly advanced our understanding of CNT behavior within polymer matrices, they remain limited in their characterization of systems at high nanofiller concentrations. This limitation is largely due to the common simplification of modeling CNTs as infinitely long structures.

The present study examines the mechanical behavior of CNT-reinforced polymer composites at high nanofiller content, with particular emphasis on monotonic tensile deformation and crack propagation. We use Reactive Molecular Dynamics (RMD) simulations employing the ReaxFF force field to capture the atomistic details of deformation and failure. Furthermore, we aim to bridge the gap between atomistic simulations and experimental observations by comparing our results with reported experimental data and insights from the literature on nano-reinforced composite materials.