[(a) and (c)] Cross section of the periodic cells simulated for the (5,5) and (11,11) systems, respectively. [(b) and (d)] Side view of the (5,5) and (11,11) SWCNTs with water molecules within them.
[(a), (c), and (e)] Cross section of the periodic cells simulated for the (6,6) arrays separated by 15, 20, and 25 Å, respectively. [(b), (d), and (f)] Top view of the (6,6) array systems separated by 15, 20, and 25 Å, respectively.
Schematic of the “black” and “white” water reservoirs on either side of the CNT, with the CNT oriented along the -axis, normal to the membrane patch. The concentration of the black water molecules is specified at the edge of the black reservoir , at the pore mouth , just inside the pore , with analogous concentrations on the other side of the simulation cell (the positive -coordinate half), i.e., , , and . was 3.5 nm in all of the systems simulated.
Steady-state permeation rates for all of the systems studied under the influence of static and time-varying electrical fields. (a) (5,5) under -field conditions, (b) (5,5) under -field conditions, (c) (6,6) under -field conditions, (d) (6,6) under -field conditions, (e) (8,8) under -field conditions, (f) (8,8) under -field conditions, (g) (11,11) under -field conditions, (h) (11,11) under -field conditions. The dashed gray lines represent the zero-field conditions and the zero frequency points are the permeation rates in the presence of the static fields. The black error bars represent the standard errors for the zero-field conditions. Note that in (b) there is no overlapping of the error bars at lower frequencies.
(a) Normalized probability distributions of the cosine of the angle which the dipole moment of water molecules makes with the positive -axis, for the (5,5) systems. (b) Normalized histograms of the number of water molecules within the (5,5) SWCNTs.
Mean square displacement of the dynamical variable for the four hexamer water files as functions of time and for three different nanotube separations.
Steady-state permeation rates, intrapore diffusion coefficients, and hopping rates for the (6,6) CNT arrays.
Article metrics loading...
Full text loading...