The Sword of Damocles: Microplastics and the molecular dynamics of sulfamonomethoxine revealed
Chunrui Liu, Zitong Zhao, Jia Sui, Haoran Ma, Liya Zhu, Huating Jiang, Ru-yi Zhou, Shiyao Wang, Yingjie Dai
Abstract
In recent years, the environmental impact of microplastics (MPs) and antibiotics (ATs) as pollutants cannot be ignored. In order to evaluate the carrier effect of MPs in the aqueous environment, three MPs, polyamide (PA), polyethylene (PE) and polyethylene terephthalate (PET), were selected in this study, and their structures were analyzed by means of characterization. A preliminary description of their interactions with sulfamonomethoxine was carried out by adsorption kinetics and isotherm fitting. The dominance of non-bonding capacity (van der Waals and electrostatic interaction forces) in the adsorption process was demonstrated using molecular dynamics (MD) simulations and density functional theory (DFT), with the interaction strengths ranked as PA > PE > PET, respectively. PA is less adsorbent stable at the molecular level but exhibits the largest adsorption capacity influenced by the characterized structure and multiple interaction forces. PET possesses a stronger stability and is not easily replaced by other substances. This will help to further understand the complex effect mechanism between MPs and organic pollutants, and provide an important reference for the prevention and control of environmental pollution. • Adsorption mechanisms between MPs and SMMs are elucidated at the molecular level. • Intermolecular interaction sites are reviewed by surface electrostatic potential calculations. • MD simulations demonstrate the order of strength of the interactions.