The details of the MD simulation are discussed in this section. The LAMMPS software package was used for all simulations discussed in this paper . The Interface Force Field (IFF), developed by Heinz et al. , was designed to accurately model the properties of inorganic surfaces. Included in the original scope of IFF is the ability to capture inorganic-organic interfaces and the adsorption of organic molecules onto inorganic surfaces. Recently, the Polymer Consistent Force Field was supplemented with IFF (PCFF-IFF) and proven successful for predicting the dispersibility of CNTs in different solvents and polymer solutions . The PCFF-IFF forcefield was used to assign the interatomic potential in this study, as it was previously shown to yield accurate results for flCNTs and consists of all the relevant atom types associated with the amorphous polymer systems . Additionally, this force field can model the π electrons virtually which is critical to accurately capture the polymer-flCNT interface. The PCFF-IFF force field is well-known for its accurate atomic charge assignments, which has proven to have a significant effect on the predicted matrix-reinforcement interface characteristics and molecular conformations of polar molecules .