Wetting simulations of high-performance polymer resins on carbon nanotube surfaces using molecular dynamics

There is a wide application of carbon nanotube (CNT) based composite materials for structural applications in the aerospace industry. CNT composites are often manufactured with high performance polymer resins as a matrix. Resin wettability with specific reinforcement types is a key parameter in manufacturing CNT composites. Wettability of a liquid resin and reinforcement combination is often measured and quantified by the contact angle. Various experimental methods have been developed to determine the contact angle which can be expensive while working with high-performance resins and CNT materials such as CNT yarns, bundles, or forests. Fortunately, computational simulations can greatly facilitate CNT composite material design by efficiently predicting the contact angle for a wide range of resins. In this study, a molecular dynamics (MD) framework is developed to determine the contact angle value of high-performance polymer resins on aromatic and aliphatic carbon surfaces (Figure 1). It is determined that monomer length and functional groups have a significant impact on the contact angle. Further, based on these results, qualitative deductions of contact angle values of highperformance resins on CNT materials with amorphous carbon content are made.