The equilibrated models were then evaluated for the interfacial interaction energy, friction resistance, and transverse strength. The interaction energy and friction simulations were also carried out on unpolymerized models to assess the effect of polymerization. To compute the interaction energy, the purely non-bonded potential energy unrelated to the polymer and flCNTs was extracted from the model using the help of the "compute group/group" command in LAMMPS . For all models, the simulations were performed in the NPT ensemble over 0.5 ns to collect the time-averaged interaction energy data. Temperature and pressure settings of 300 K and 1 atm respectively were used for all of these simulations. Patil et al. demonstrated a novel approach to compute atomistic friction force between polymerinfiltrated flCNTs using the same simulation geometry described herein. Using the same approach, friction simulations were performed on both the unpolymerized and polymerized models for each resin system. For all the models, both the flCNTs (both top and bottom walls of the flCNT layers) were tethered to two distinct points with a virtual spring using LAMMPS. Thus, the walls within a single layer of flCNTs were not allowed to slide with respect to each other such that the friction between the flCNT/polymer interface could be isolated. The spring constant used for both the springs was set to 1 kcal/mol･Å 2 . The point connected to the bottom layer was linearly displaced in the X direction using a velocity range of 0.1 Å/ps to 5 Å/ps. The other layer was held in position using the NPT ensemble with 300 K temperature and 1 atm pressure. The polymer layers and the sliding flCNT were maintained under the NVE ensemble, allowing the temperature to change, and thus enhancing the vibrations at the interfaces. The resulting friction force was computed between the moving flCNT and the polymer layer, and the fixed flCNT and the polymer layer.