Sorption behavior of oxytetracycline on microplastics and the influence of environmental factors in groundwater: Experimental investigation and molecular dynamics simulation

• Published in: Journal of contaminant hydrology 2024-12, Vol.269, p.104489, Article 104489
• Main Authors: Liu, Fengjia, Zhang, Dan, Ma, Yufei, Jing, Mengyao, Li, Guijuan, Yang, Shengke
• Format: Article
• Language: English
• Subjects: Groundwater; Microplastics; Molecular dynamics simulation; Oxytetracycline; Sorption
• ISSN: 0169-7722; 1873-6009; 1873-6009
• DOI: 10.1016/j.jconhyd.2024.104489

Microplastics (MPs) and antibiotics can enter groundwater through the interaction of soil and surface water, and MPs as carriers of antibiotics can promote the migration of antibiotics and thus generate more serious ecological risks. Therefore, this paper used experimental and molecular dynamics (MD) simulation methods to investigate the sorption between four common types of MPs in groundwater, namely polyamide (PA), polystyrene (PS), polyvinyl chloride (PVC), and polyethylene (PE), and oxytetracycline (OTC) with high detection rate in groundwater. Additionally, the impact of environmental factors on sorption was examined. The sorption kinetics of the four types of MPs followed the pseudo-second-order kinetics model, and the sorption isotherms of OTC on PA, PE, and PVC were highly linear, suggesting that the electrostatic interaction was the main sorption mechanism. Both experimental and simulation results indicated that PA had the highest affinity for OTC, due to the effect of the formation of hydrogen bonding between the amide groups of PA and OTC. The primary way pH affected sorption was by altering the form in which OTC exists. The effects of the representative substances of protein-like component (bovine serum albumin) and humus-like component (humic acid) in dissolved organic matter varied but were generally inhibitory. Ions could influence the sorption process by competitive sorption or forming complexes with the OTC. [Display omitted] •The main driving force of OTC sorption on MPs was electrostatic.•Hydrogen bonding between the amide group of PA and OTC enhanced the sorption.•The order of promoting sorption was Cu2+ > Cd2+ > Pb2+ > Zn2+.•The order of inhibiting sorption was Mg2+ > HA > Ca2+ > K+.