Epoxy resins (EPs) exhibit various extraordinary properties, including significant mechanical and thermal properties, low shrinkage, and high chemical resistance, opening a wide window of different applications such as adhesives, paints, coatings, etc. By contrast, EPs also have the undesirable behavior of being brittle and cannot sufficiently resist against the initiation and growth of cracks. Efforts are being made to enhance the toughening of EPs without sacrificing their other desirable properties. With the advent of nanotechnology, improving the toughening of EPs has gained momentum by incorporating different modified and unmodified nanofillers into these polymers. Since the discovery of carbonaceous nanofillers, especially carbon nanotubes (CNTs) and graphene (Gr), significant progress has been made in the development of EP‐based composites incorporating these nanofillers and their hybrids. The current review presents research progress during the last six years on the toughening of EPs using CNTs, Gr, and CNT‐Gr hybrids. Special attention is given to the chemical functionalization of these nanofillers, which has been demonstrated over and over again to significantly affect nanofiller dispersion in the EP matrix and subsequently its fracture properties. Details on the various toughening mechanisms of EP‐based composites are further provided.

We investigated the pH-dependent energetics and mechanisms of doxorubicin (DOX) drug adsorption on graphene oxide nanocarriers using molecular dynamics simulation.

In this paper, molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively investigate the solid-liquid properties of Fe. A set of second nearest-neighbor MEAM parameters for high-temperature applications are developed for Fe, and the solid-liquid coexisting approach is utilized in MD simulations to accurately calculate the melting point, expansion in melting, latent heat, and solid-liquid interface free energy, and surface anisotropy. The required input properties to determine the PFC model parameters, such as liquid structure factor and fluctuations of atoms in the solid, are also calculated from MD simulations. The PFC parameters are calculated utilizing an iterative procedure from the inputs of MD simulations. The solid-liquid interface free energy and surface anisotropy are calculated using the PFC simulations. Very good agreement is observed between the results of our calculations from MEAM-MD and PFC simulations and the available modeling and experimental results in the literature. As an application of the developed model, the grain boundary free energy of Fe is calculated using the PFC model and the results are compared against experiments.