(a) Graphyne-3 membrane, the small and cyan points are carbon atoms. (b) Graphyne-3 membrane, the small circle marked in blue is named unit pore which is used to calculate the net water flux, and the larger circle marked in blue is used to calculate the radial water density, and (c) snapshot of the simulation framework. The water molecules are described by spheres with oxygen in red and hydrogen in white.
Without hydrostatic pressure (a) and with hydrostatic pressure (b), motion trajectories of one water molecule with the simulation time for two systems of graphyne-2 (blue points) and graphyne-3 (green points). The black arrows show the direction of water molecule through membrane.
The net water fluxes of different systems. The net flux is calculated within a unit pore in the graphyne membrane. Similarly, a single walled CNT is used to calculate the net flux. In the figure, red T-lines show the error bars.
(a) Number of hydrogen bond inside a unit pore as a function of simulation time. (b) Water density distributions along z direction (or vertical to the surface of graphyne), the distance between two red lines is defined as the length of the unit pore and is chosen to calculate the water flux. (c) Distributions of the averaged dipole orientation of water molecules inside a unit pore. (d) Two dimensional contour plots of radial probability density distribution in an area including six unit pores (see Fig. 1(b) ). Parameters used in (b), (c), and (d) are provided to compute the corresponding quantities for CNT membrane in Figs. S3-S5 in the supplementary material. 41
(a) Net flux vs the hydrostatic pressure difference at different hydrophobic characters of the graphyne membrane. (b) Free energy of occupancy fluctuation at different hydrophobic characters of the graphyne membrane.
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