Paper Citing NAMD - Abstract
Strauss, Ishai; Chan, Henry; Kral, Petr
Ultralong Polarization Chains Induced by Ions Solvated in Confined Water Monolayers
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136:1170-1173, JAN 29 2014
We disclose by classical molecular dynamics simulations the formation of long polarization chains induced by ions solvated in a water monolayer confined between graphene sheets. First, we examine the dynamics of confined pure water clusters with N-w < 100 at temperatures of 200-300 K. We show that for certain "magic" N-w the clusters form crystallites with stable structures, where discrete water rings are self-organized with clockwise or anticlockwise orientations of their dipoles. Next, we show that when ions are hydrated in larger clusters with a "bracketed" crystal structure, they can generate long fluctuating chains of (N-w > 30) polarized waters. The chains generated by opposite charged ions can eventually meet, lock, and stay polarized at room temperatures.
