Advanced Journal of Chemistry, Section A
5.9(Q2)
CiteScore
31
h-index

Theoretical Simulation of Oil Pollutant Adsorption: Diesel Interactions with Polyethersulfone Membranes

Articles in Press

Document Type : Original Research Article

Authors

Hossein Nourmohamadi 1
Razieh Sadat Neyband 2

1 Mineral Elements Group, Department of Advanced Materials and New Technologies, Iranian Research Organization for Science and Technology (IROST), Tehran, Iran

2 Department of Physical Chemistry, Faculty of Chemistry, Lorestan University, Khorramabad, Iran

10.48309/ajca.2026.526710.1910
Abstract
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.

Graphical Abstract

Theoretical Simulation of Oil Pollutant Adsorption: Diesel Interactions with Polyethersulfone Membranes

Keywords

Polyethersulfone membranes
Diesel adsorption
Molecular simulation
Oil pollutants
Solubility parameters

Subjects

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Advanced Journal of Chemistry, Section A

Articles in Press, Accepted Manuscript
Available Online from 19 February 2026

  • Receive Date 24 August 2025
  • Revise Date 27 January 2026
  • Accept Date 18 February 2026

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