Breakdown of 1D water wires inside charged carbon nanotubes

Using molecular dynamics approach we investigated the structure and dynamics of water confined inside pristine and charged 6,6 carbon nanotubes (CNTs). This study reports the breakdown of 1D water wires and the emergence of triangular faced water on incorporating charges in 6,6 CNTs. Incorporation of charges results in high potential barriers to flipping of water molecules due to the formation of large number of hydrogen bonds. The PMF analyses show the presence of similar to 2 kcal/mol barrier for the movement of water inside pristine CNT and almost negligible barrier in charged CNTs. (C) 2016 Elsevier B.V. All rights reserved