Advancing antifouling and antibacterial performance of composite membranes (MXene / ZnO nanoparticle) reinforcement: A combined experimental and molecular dynamics simulation study

Surface modification of polymeric membranes presents a promising strategy for enhancing their antifouling and antibacterial performance in water treatment applications. In this research, PES/PVA composite membranes were engineered with MXene and ZnO nanoparticles using the phase inversion method. The morphology of MXene was previously confirmed via FE-SEM, and the resulting membranes were comprehensively characterized using FE-SEM, AFM, EDX, ATR-FTIR, water contact angle analysis, porosity and pore size measurements, and mechanical testing. Performance evaluations revealed that the incorporation of MXene significantly improved water flux (360.6 L/m²·h), achieving more than a threefold increase compared to pristine PES membranes (108.6 L/m²·h). Additionally, PEG facilitated improved porosity and permeability. The optimized PES/PVA-MXene membrane exhibited an impressive flux recovery rate (FRR) of 89.3 % and a BSA rejection rate of 94.7 %, indicating superior antifouling behavior. Molecular dynamics (MD) simulations further confirmed the enhanced water affinity and interfacial interactions induced by MXene and ZnO incorporation. These findings highlight the synergistic potential of hybrid nanomaterials in developing next-generation ultrafiltration membranes with dual antifouling and antibacterial functionalities.