Nanofiltration
polyamide (NF PA) membranes are widely used in seawater
desalination and wastewater treatment due to their excellent permeability.
The structure–activity relationship of PA membranes has attracted
extensive attention in decades. In this work, NF PA membranes with
planar structure, nodular structure, and peak–valley structure
were constructed, and the pure water permeance was calculated by nonequilibrium
molecular dynamics simulation to quantitatively investigate the structure–activity
relationship between the microstructure and water permeance. Results
showed that the peak–valley structure had the highest effective
utilization rate of the membrane surface, which had the highest number
of water molecules that passed through membranes per unit cross-sectional
area (7.09). Furthermore, with the increase of the specific surface
area ratio, the water permeance of the NF PA with peak–valley
increased at a rate about 2.5 times than that of the planar NF PA.
Therefore, some molecular scale insights were supplied about the structure–activity
relationship of NF PA membranes, which is helpful for the fabrication
of high-performance NF PA membranes.