Figures & data
Figure 1. Schematic figure of a unit cell used for fluctuating-wall NEMD.
Figure 2. Side views of the pore of used two membrane models. (Left) The straight model. (Right) The double helix model. Charged carbon-like atoms are spheres colored blue (shade) or red (light), while the other atoms grey are uncharged (shown by bonding lines).
Figure 3. Side views of the unit cell at 500 ps obtained by NEMD. The snap shots for (a) the straight model, (b) the double helix model, and (c) the uncharged model.
Figure 4. Time evolution of typical one water molecule’s angle plot that permeated through the membrane when the applied pressure of feed region was 500 atm. (a) The straight model, (b) the double helix model, and (c) the uncharged model.
Figure 5. Change of number of permeated water molecules for various different applied pressure conditions calculated by NEMD. (a) The straight model, (b) the double helix model, and (c) the uncharged model.
Figure 6. Dependency of calculated flux on the applied feed pressure for three different models. Keys: ● the double helix model, ▲ the straight model, □ the uncharged model. Surface pore ratio: 0.0837.
