فهرست نشریات علمی دسترسی آزاد ایران

This study examines the interactions between diesel molecules and polyethersulfone (PES) membranes, focusing on the mechanical properties, adsorption behavior, and thermodynamic characteristics of different crystal surfaces. The results demonstrate that the (001) surface exhibits stronger binding energy and a higher electron density near the Fermi level compared to the (100) surface, indicating greater surface reactivity. Cohesive energy density analysis reveals that the electrostatic-to-van der Waals energy ratio for the (001) surface (9:1) is substantially higher than that of the (100) surface (approximately 7:4), reflecting enhanced electron exchange interactions. In addition, shear energy analysis indicates lower shear resistance on the (001) surface, suggesting increased surface instability in the presence of diesel molecules. Notably, diesel molecules aligned parallel to the PES aromatic rings exhibit significantly stronger adsorption, leading to improved pollutant capture and enhanced oil–water separation performance. However, excessively strong interactions may limit further pollutant adsorption and increase the risk of membrane clogging, highlighting the importance of balancing adsorption strength and membrane stability in PES membrane design.