Molecular dynamics simulation of single-walled silicon carbide nanotubes immersed in water
A relation is suggested to predict the density of water confined inside SWSiCNTs. Diffusion mechanism of confined water in SWSiCNTs is changed by nanotube diameter. RDF profiles of water confined in SWSiCNTs vs. of nanotube diameter are shown. Hydrogen bonding in water confined in SWSiCNTs is less than what in SWCNTs. Water molecules permeate faster in SWSiCNTs from that in other types of nanotubes.
molecular dynamics simulation confined water single-walled silicon carbide nanotube (swsicnt) radial density profile diffusion coefficient (d)