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We compared the diffusion of water confined in armchair and zigzag carbonnanotubes for rigid and flexible water models. Using one rigid model,TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that thenumber of the number of hydrogen bonds that water forms depends on thestructure of the nanotube, directly affecting the diffusion of water. Thesimulation results reveal that due to the hydrophobic nature of carbonnanotubes and the degrees of freedom imposed by the water force fields, watermolecules tend to avoid the surface of the carbon nanotube. This junction ofvariables plays a central role in the diffusion of water, mainly in narrowand/or deformed nanotubes, governing the mobility of confined water in anon-trivial way, where the greater the degree of freedom of the water forcefield, the smaller it will be mobility in confinement, as we limit thecompetition between area/volume, and it no longer plays the unique role inchanging water diffusivity.

Water diffusion in carbon nanotubes for rigid and flexible models