A pseudo two-dimensional setup for contact angle simulations with MD (Figure ) have been shown to be efficient and accurate . Bamane et al. predicted the contact angle values of several high-performance polymers on aromatic carbon surfaces as a function of temperature. A similar approach was used herein to predict contact angles for the epoxy resins on flat BNNT surfaces. A periodic simulation box of size ~ 400 Å × 21 Å × 205 Å was used to create the monolayer BNNT surface as shown in Figure . Figure also shows the simulated dummy atoms. The total number of atoms in the surface model was 9,600 which included 1600 boron atoms and 1600 nitrogen atoms, and 2 dummy atoms per boron and nitrogen atom. BNNT surface view in XY plane