Molecular dynamics simulations of the wetting behavior of carbon nanotubes in liquid copper

Although it is generally agreed that carbon is not wetted by liquid copper, the degree of rejection for a Single Wall Carbon Nanotube (SWCNT) has not been quantified. This paper presents Molecular Dynamics (MD) simulations to quantify the magnitude of resistance liquid copper imposes on a (5,5) SWCNT under static and dynamic intrusion scenarios. Two new sets of coefficients for the Morse potential model are proposed that better predict interfacial behavior between liquid copper and carbon. The proposed models, after being validated using empirically observed contact angle data for liquid copper and carbon, are used to investigate the wettability of a (5,5) single-walled carbon nanotube in liquid copper. It was found that the force required to submerge an initially un-wetted SWCNT into liquid copper under static conditions is higher than the expected force calculated from macro-scale fluid dynamic theory. The results indicate that a perturbation in the liquid copper surface reduces the force required for the SWCNTs to become incorporated in the liquid copper. (C) 2018 Elsevier Ltd. All rights reserved.