Infiltration behaviour of water in a carbon nanotube under external pressure

摘要

The wetting behaviour and associated pressure effect of water in single-walled carbon nanotubes (SWCNTs) are investigated through molecular dynamics (MD) simulations. It is found that water molecules can enter SWCNTs via surface diffusion, and the effective infiltration rate increases with pressure. The effect of pressure on infiltration rate is highly non-linear, exhibiting characteristics of both hydrophilic and hydrophobic surfaces. There exists a nominal infiltration pressure that is dependent on the SWCNT size, above which the water flux is significantly increased.