On the Water−Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes

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Fluid flow in carbon nanotubes and nanopipes. (2007, background): “For example, reports of the measured contact angle of water on a graphitic surface differ by as much as a factor of tw”
Water in nonpolar confinement: from nanotubes to proteins and beyond. (2008, neutral): “The water contact angle with graphitic surfaces was similarly found to be sensitive to graphite-water interactions (59).”
Molecular dynamics simulation of nanoscale liquid flows (2010, methodology): “The interaction of wall molecules and carbon atoms was modeled using LJ potential of Werder et al. (2003) .”
Explaining high flow rate of water in carbon nanotubes via solid–liquid molecular interactions (2012, background): “It is well established that graphitic CNTs have a contact angle of 80-86° (Mattia and Gogotsi 2008), and that the presence of defects on the walls of CNTs can significantly alter their wettability (Werder et al. 2003).”
Pressure-driven water flow through carbon nanotubes: Insights from molecular dynamics simulation (2010, background): “[42], and the carbon atoms are fixed in space.”