Huntsman–Merrimack MIRALON® carbon nanotubes (CNTs) are a novel, highly entangled, commercially available, and scalable format of nanotubes. As-received and acid-treated CNTs were added to aerospace grade epoxy (CYCOM® 977-3), and the composites were characterized. The epoxy resin is expected to infiltrate the network of the CNTs and could improve mechanical properties. Epoxy composites were tested for flexural and viscoelastic properties and the as-received and acid treated CNTs were characterized using Field-Emission Scanning and Transmission Electron Microscopy, X-Ray Photoelectron Spectroscopy, and Thermogravimetric Analysis. Composites containing 0.4 wt% as-received CNTs showed an increase in flexural strength, from 136.9 MPa for neat epoxy to 147.5 MPa. In addition, the flexural modulus increased from 3.88 GPa for the neat epoxy to 4.24 GPa and 4.49 GPa for the 2.0 wt% and 3.0 wt% as-received CNT/epoxy composites, respectively. FE-SEM micrographs indicated good dispersion of the CNTs in the as-received CNT/epoxy composites and the 10 M nitric acid 6 h treatment at 120 °C CNT/epoxy composites. CNTs treated with 10 M nitric acid for 6 h at 120 °C added oxygen containing functional groups (C–O, C=O, and O=C–O) and removed iron catalyst present on the as-received CNTs, but the flexural properties were not improved compared to the as-received CNT/epoxy composites.

It is well-known that all-atom molecular dynamics (MD) predictions of mechanical properties of thermoset resins suffer from multiple accuracy issues associated with their viscous nature. The nanosecond simulation times of MD simulations do not allow for the direct simulation of the molecular conformational relaxations that occur under laboratory time scales. This adversely affects the prediction of mechanical properties at realistic strain rates, intermediate degrees of cure, and elevated temperatures. An efficient method of correcting such MD predictions of elastic properties is proposed and demonstrated. The phenomenological approach is used to correct the predictions of Young’s modulus and Poisson’s ratio for a DGEBF/DETDA epoxy system for intermediate degrees of cure and temperatures above and below the glass transition temperature. The approach uses characterization data from dynamical mechanical analysis temperature sweep experiments. The mathematical formulation and experimental characterization of the correction is described, and the resulting corrections to the predicted elastic properties for various degrees of cure and temperatures are compared with experiment. This correction is particularly important to mitigate the strain-rate effect associated with MD predictions, as well as to accurately correct predicted mechanical properties at elevated temperatures and intermediate degrees of cure to facilitate accurate and efficient composite material process modeling.

It is well-known that all-atom molecular dynamics (MD) predictions of mechanical properties of thermoset resins suffer from multiple accuracy issues associated with their viscous nature. The nanosecond simulation times of MD simulations do not allow for the direct simulation of the molecular conformational relaxations that occur under laboratory time scales. This adversely affects the prediction of mechanical properties at realistic strain rates, intermediate degrees of cure, and elevated temperatures. An efficient method of correcting such MD predictions of elastic properties is proposed and demonstrated. The phenomenological approach is used to map the predictions of Young's modulus and Poisson's ratio for a DGEBF/DETDA epoxy system to the corresponding laboratory-based properties for intermediate degrees of cure and temperatures above and below the glass transition temperature. The approach uses characterization data from dynamical mechanical analysis temperature sweep experiments. The mathematical formulation and experimental characterization of the mapping are described, and the resulting corrections to the predicted elastic properties for various degrees of cure and temperatures are compared with the experiment. This mapping is particularly important to mitigate the strain-rate effect associated with MD predictions, as well as to accurately predict mechanical properties at elevated temperatures and intermediate degrees of cure to facilitate accurate and efficient composite material process modeling.