Similar to Bamane et. al , the wetting simulation procedure consisted of two steps, namely, the monomer droplet formation and the monomer-surface contact simulations. Figure shows the graphical representation of a MD framework of wetting simulations. Both droplet formation and contact angle simulations were performed for five replicate models for each resin system to account for statistical variation in the prediction of contact angle values. Wetting simulations were performed at elevated temperatures ranging from 87 °C -177 °C. To create droplet models in the first step, resin monomer data files were constructed using the initial equilibrium state of the monomers established with ChemDraw . The equilibrated monomers were replicated within the MD simulation box shown in Figure . The droplet simulations were performed in the constant volume and temperature ensemble (NVT ensemble) with a timestep size of 1 fs. Table shows the number of atoms modelled in the droplet model per resin system. In the second step, the monomer droplet models were inserted in the simulation box of BNNT surface models. The initial position of the droplets in the contact simulations was kept less than 7 Å away from the top of the BNNT surface so that there would be van der Waals interactions between the BNNT surface and monomer droplet. MD simulations were performed for 2 ns in the NVT ensemble with a timestep size of 1 fs. Some of the contact simulations at higher temperatures of 147°C and 177 °C required a timestep size of 0.1 fs to fully capture the high velocity of the atoms.