Simulation and multiscale modeling of carbon nanomaterials

Carbon nanomaterials have become more and more significant for simulation and multiscale modeling due to their distinctive features and prospective uses in a variety of disciplines. We give a thorough computational analysis of the electrical, mechanical, and thermal characteristics of carbon nanotubes, graphene, and fullerenes in this chapter. Our simulations combine classical and quantum mechanical techniques, such as density functional theory and molecular dynamics. We are able to bridge the gap between atomistic simulations and macroscopic behavior thanks to our multiscale modeling technique, which offers important insights into the behavior of carbon nanomaterials at various length and time scales. For the creation and advancement of novel nanomaterials for diverse applications, our findings offer a basic knowledge of the characteristics of carbon nanomaterials.