Molecular dynamics investigation of water permeation through nanopores

R Allen, JP Hansen, S Melchionna - The Journal of chemical physics, 2003 - pubs.aip.org
Molecular dynamics MD simulations are carried out to investigate the permeation of
nanometer-sized cylindrical pores connecting two reservoirs, by water molecules and by a
reference Lennard-Jones fluid. Water molecules penetrate a channel of fixed length only
beyond a minimum radius. Near threshold, permeation is found to be intermittent and
sensitive to other physical parameters, including the polarizability of the medium eg, a cell
membrane embedding the channel. Once the molecules fill the pore, the confined water …
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