Paper Citing NAMD - Abstract
Vukovic, Lela; Vokac, Elizabeth; Kral, Petr
Molecular Friction-Induced Electroosmotic Phenomena in Thin Neutral Nanotubes
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5:2131-2137, JUN 19 2014
We reveal by classical molecular dynamics simulations electroosmotic flows in thin neutral carbon (CNT) and boron nitride (BNT) nanotubes filled with ionic solutions of hydrated monovalent atomic ions. We observe that in (12,12) BNTs filled with single ions in an electric field, the net water velocity increases in the order of Na+ < K+ < Cl-, showing that different ions have different power to drag water in thin nanotubes. However, the effect gradually disappears in wider nanotubes. In (12,12) BNTs containing neutral ionic solutions in electric fields, we observe net water velocities going in the direction of Na+ for (Na+, Cl-) and in the direction of Cl- for (K+, Cl-). We hypothesize that the electroosmotic flows are caused by different strengths of friction between ions with different hydration shells and the nanotube walls.
