Fig. 4: Computational investigation of the D2O/H2O separation mechanism of PWPN-1a.
From: A porous molecularly woven fabric for dynamic separation of water isotopologues
a, Binding energy difference, including zero-point energy, between D2O and H2O at Site-1 (within the woven channels, dashed red circle) and Site-2 (within the octahedral cavity, dashed blue circle). Inset: simplified model illustrating the locations of Site-1 (dashed red circle) and Site-2 (dashed blue circle). b, Free energy surface for H2O in PWPN-1a at 298.15 K, with blue dots (Path-1) and red dots (Path-2) representing the possible transport pathways for water isotopologues. c,d, Free energy profiles for the diffusion of a quantum D2O (red) or H2O (black) molecule along Path-1 (c) or Path-2 (d). e–h, Simulated diffusion paths of water isotopologues in the PWPN-1a structure: Path-1 view along the c-axis (e) and b-axis (f), respectively; Path-2 view along the c-axis (g) and b-axis (h), respectively.
