Molecular Dynamics Insights into Organic Solvent Nanofiltration Mechanisms through MXene/GO Composite Membranes

MXene/GO composite membranes are promising materials for membrane separation. In this work, molecular simulations are employed to explore the organic solvent nanofiltration (OSN) mechanism through the MXene/GO composite membranes. The results show that incorporating MXene nanosheets significantly reduces solvent–membrane interactions, thereby improving the solvent permeability. Under narrow interlayer spacing ( d ≤ 1.45 nm), polar solvents tend to form more ordered structures in the membrane, with the MXene nanosheet aiding in this ordering, while GO nanosheet hinders it. This competition increases the resistance to solvent transport for more polar solvents. For d ≥ 2.00 nm, solvent viscosity becomes the dominant factor influencing permeability. When the solute molecule exhibits a poorer dispersion in the solvent, its rejection rate increases. This work highlights the potential of MXene/GO composite membranes in the field of OSN applications and provides theoretical insights for the design of new 2D membranes.