Coarse-grained molecular dynamics simulation of water diffusion in the presence of carbon nanotubes
CG models can reproduce some of the characteristics of water diffusion in the presence of CNTs. Increasing CNT length and concentration decreases diffusion coefficients. Water inside CNTs show anisotropic diffusive behavior and does not follow Fick's law. The CG model is not able to reproduce anisotropic diffusion of outside water.
coarse-grained molecular dynamics water diffusion carbon nanotubes contrast agent