  Using Molecular Dynamics approach we investigated the structure, 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 the flipping of water molecules due to
the formation of a large number of hydrogen bonds. The PMF analyses show the
presence of ~2 kcal/mol barrier for the movement of water inside pristine CNT
and almost negligible barrier in charged CNTs.
