Multiscale modeling of carbon fiber- graphene nanoplatelet-epoxy hybrid composites using a reactive force field

Numerous research efforts have been focused on developing lightweight epoxy-based composite materials that rival expensive metal alloys in aerospace structural components. Due to their high specific stiffness and strength, carbon fiber (CF)/graphene nanoplatelet (GNP)/epoxy hybrid composites are excellent candidates for this purpose. The objective of this study is to develop a multiscale modeling approach to predict the effective mechanical properties of a CF/GNP/epoxy composite material. The work-flow of this study involves molecular dynamics (MD) simulation with a reactive force field to predict the structure and behavior of the GNP/epoxy material at the molecular level and micromechanics to predict the mechanical properties of the CF/GNP/epoxy hybrid composite at the bulk level. The study provides evidence of an alignment behavior of phenyl rings in epoxy with the planar GNP surface at the interphase region. The results also indicate the validity of using a reactive force field as they compare well with experiment.