Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid flexible models. Using one model, TIP4P/2005, two models, SPC/Fw SPC/FH, we found that number hydrogen bonds forms depends on structure nanotube, directly affecting water. The simulation results reveal that, due to hydrophobic nature degrees freedom imposed by force fields, molecules tend avoid surface nanotube. This junction variables plays a central role water, mainly narrow and/or deformed nanotubes, governing mobility nontrivial way, where greater degree field, smaller it will have confinement as limit competition between area volume no longer unique changing diffusivity.