In this work, previously established methodology has been adopted to model the three thermoset polymer composites using MD , and the details are proved in the Supporting Information. All the simulation box boundaries are periodic, hence the polymer regions connected across the top and bottom of the Z boundary make up a single layer. This layered setup was chosen to represent the basic features of the sp 2 carbon flCNT-polymer interaction, friction, and transverse strength. While the model simulates the ideal scenario of complete polymer resin infiltration between flCNTs, the described setup is useful in extracting the critical interfacial features in the nanocomposite . It is important to note that MD modeling predictions are generally very sensitive to the modeling parameters. The modeling parameters used herein have been chosen to be consistent with those from previous MD studies to provide objective consistancy between the results. Thus, these results are generated for the purpose of comparative studies between different flCNT/polymer interfaces. The modeling parameters were not chosen to mimic specific experimental conditions, because, as mentioned above, no methods have been developed yet to fabricate such ideally-structured materials. Error! Reference source not found. shows the atomic mass densities along Z-direction and highlights the higher atomic densities near the interface for all the models. The z-direction axis has been normalized, such that the width of the flCNT peaks appears different for each system, even though they have the same structural dimensions. The higher polymer density at the interface can be seen in the form of a secondary peak (red-dotted circles) adjacent to the larger peaks, which represent flCNT atoms. Figure shows the polymerized models for different polymer mass fractions. Within these figures, the left-most image displays the lowest polymer mass fraction resulting in clustering of polymer atoms. The middle image displays a perfectly saturated interface with the two flCNT layers completely separated by the polymer atoms. The right-most image displays the highest polymer mass fraction which results in addition of excessive polymer atoms. Detailed polymer mass fractions and the respective molecular masses are included in the Supporting Information, Section S3.