Electric field-modulated dissociation of dinitrophenol pollutants adsorbed on graphene oxide: insights from molecular dynamics simulations

• Published in: Chemical engineering science Vol. 320; p. 122497
• Main Authors: Lyu, Yongkang, Cao, Zhizheng, Ren, Xiaotong, Cui, Yonglin, Zhang, Changzhe, Meng, Qingtian
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.01.2026
• Subjects: Dinitrophenol; Electric field; Graphene oxide; Intermolecular interaction; Molecular dynamics; Intermolecular interaction; Molecular dynamics; Graphene oxide; Electric field; Dinitrophenol
• ISSN: 0009-2509
• DOI: 10.1016/j.ces.2025.122497

[Display omitted] •Pollutant removal and 2D material regeneration are achieved via electric fields.•Intermolecular interactions between DNP and GO are systematically clarified.•Electric field tunes GO hydrophilicity and DNP solvation structure. The utilization of two-dimensional nanomaterials for the adsorption of environmental pollutants, followed by material recovery to achieve high efficiency and low cost, has long been a focal point in chemical engineering and clean technology. In this study, molecular dynamics simulations were conducted to investigate the electric field-regulated dissociation mechanisms of 2,4-dinitrophenol (DNP), a common pollutant in aqueous environments, from the surface of graphene oxide (GO), a prototypical two-dimensional material. The results demonstrate that the adsorption of DNP onto GO is primarily governed by van der Waals interactions. A progressively stronger external electric field effectively weakens the π–π stacking interactions and intermolecular hydrogen bonds between DNP and GO, alters the density and orientation distribution of interfacial water molecules, and disrupts the solvation shell surrounding DNP. Consequently, the desorption free energy barrier of DNP is significantly lowered, promoting its efficient detachment from the GO surface and facilitating the recovery of GO. This study provides a new strategy for pollutant removal and green material recycling, offering a theoretical perspective for exploring electric field-assisted molecular adsorption and desorption dynamics.