Paper Citing NAMD - Abstract
Figueras, Luis; Faraudo, Jordi
Competition between hydrogen bonding and electric field in single-file transport of water in carbon nanotubes
MOLECULAR SIMULATION, 38:23-25, 2012
Recent studies have shown the possibility of water transport across carbon nanotubes (CNTs), even in the case of nanotubes having small diameter (0.822 nm). In this case, water shows subcontinuum transport following an ordered 1D structure stabilised by hydrogen bonds. In this work, we report molecular dynamics simulations describing the effect of a perpendicular electric field in this single-file water transport in CNTs. We show that water permeation is substantially reduced for field intensities of 2-3 V/nm, and it is no longer possible under perpendicular fields of 4 V/nm.
