Effects of modification groups and defects on the desalination performance of multi-walled carbon nanotube (MWNT) membranes.

[Display omitted] • To improve water flux by simultaneous using interstice and pores of large sizes CNTs arrays (CNTA). • 100% salt desalination achieved by modified interstice of CNTA. • The interstitial water flux of modified CNTA is 3 ∼ 5 times higher than that of CNTs pores. • Results imply that CNTA membrane is a promising candidate for RO water desalination. Like single-wall carbon nanotubes (SWNTs), multi-wall carbon nanotubes (MWNTs) have channels for selective separation of ions. Moreover, MWNTs have the advantages of simpler preparation and lower cost, potentially allowing wider applications in the desalination industry. In this study, the transport of water and ions inside two types of MWNTs, i.e., double-wall carbon nanotubes (DWNTs) and tri-wall carbon nanotubes (TWNTs) were investigated using non-equilibrium molecular dynamics simulations. Modification groups, including carbon chains of different lengths and types with hydrophilic groups like carboxylate anion (COO–), and ammonium (NH 3 +), were used to improve the salt rejection performance. The simulation results suggest that 100% salt rejection could be achieved by adding different modification groups to various MWNTs ranging from 13 to 20 Å. More importantly, this study demonstrates that MWNT membranes with 100% desalination have water fluxes that are 10–30% greater than that of SWNT membranes with 100% desalination, implying the greater potential of MWNTs as building blocks towards next-generation desalination membranes. Additionally, even though all real-world carbon nanotubes (CNTs) have a certain amount of defects from the production process, most previous molecular model studies of water and ions transport in CNTs assumed that CNTs were perfect and defect-free. This study shows for the first time that CNTs with defects have improved salt rejection rates than perfect carbon nanotubes, although the former have lower water fluxes than the latter. [ABSTRACT FROM AUTHOR]