Fig. 2: Molecular dynamics simulation of the interfacial polymerization process.
a Simulation models: the left chamber contains hexane and the right chamber is filled with water, PIP molecules, and g-C3N4; a similar model without g-C3N4 was also constructed as control. b Time dependence of MSD curves of PIP molecules. c Interaction energy between g-C3N4 and other species calculated by model B (see Methods). d The RDF of N1 atoms in g-C3N4 around PIP (N, C), water (O), and n-hexane (C) at the start of the simulation. e The RDF of N1 atoms in g-C3N4 around PIP (N, C), water (O), and n-hexane (C) at the end of simulation; f Image capturing the tiling of g-C3N4 at the water-hexane interface at the end of the simulation. g Time dependence of the position of four pieces of g-C3N4 nanosheets along the z-axis. h the PIP number density along the z-axis in the simulation systems. Z-axis starts from the hexane phase to the water phase, as is captured in 2a. Source data are provided as a Source Data file.
