Paper Citing NAMD - Abstract
Garate, Jose-Antonio; English, Niall J.; MacElroy, J. M. D.
Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes
JOURNAL OF CHEMICAL PHYSICS, 131 Art. No. 114508, SEP 21 2009
Water-self-diffusion through single-walled carbon nanotubes (SWCNTs) inserted normal to a phospholipid membrane has been studied using equilibrium and nonequilibrium molecular dynamics simulations in the presence of static and alternating electrical fields. Four different SWCNTs were investigated: (5,5), (6,6), (8,8), and (11,11) and also three arrays of four (6,6) SWCNTs separated by 15, 20, and 25 angstrom, respectively. The (5,5) system shows interesting behavior, where an increase in the applied field frequency in the z direction decreases the water permeation rates, reaching values at higher frequencies similar to zero-field conditions. The (6,6) arrays simulations demonstrated that there is a friction effect, when the nanotubes are closely packed, which retards the movement of the individual water files. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3227042]
