Kotsalis, E. M.3; Demosthenous, E.4; Walther, Jens Honore2; Kassinos, S. C.4; Koumoutsakos, P.3
1 Fluid Mechanics, Department of Mechanical Engineering, Technical University of Denmark2 Department of Mechanical Engineering, Technical University of Denmark3 Swiss Federal Institute of Technology4 University of Cyprus
We study the wetting of doped single- and multi-walled carbon nanotubes by water droplets using molecular dynamics simulations. Chemisorbed hydrogen is considered as a model of surface impurities. We study systems with varying densities of surface impurities and we observe increased wetting, as compared to the pristine nanotube case, attributed to the surface dipole moment that changes the orientation of the interfacial water. We demonstrate that the nature of the impurity is important as here hydrogen induces the formation of an extended hydrogen bond network between the water molecules and the doping sites leading to enhanced wetting. (c) 2005 Elsevier B.V. All rights reserved.
Chemical Physics Letters, 2005, Vol 412, Issue 4-6, p. 250-254