Quantitatively Unveiling the Structure-Activity Relationship of Polyamide Nanofiltration Membranes with Complex Structures.

Abstract

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.