Molecular dynamic study on contact angle of water droplet on a single-wall carbon nanotube (SWCNT) plate

Molecular dynamics (MD) simulations are carried out to study the interaction between a carbon nanotube (CNT) plate and nano-sized water droplet. The cases with or without a quadrupole term acting on the charge sites of the water molecule, are directly compared. The wettability of the CNT plate with different separation distances is studied, and the contact angle on the plates with various separation distances is measured and analyzed. The simulation indicates that the contribution from quadrupole potential is negligible for wetting between twin CNTs and liquid water, while it is significant for holding a sphere-like water droplet and forming a reasonable contact angle.