{"title":"The Sword of Damocles: Microplastics and the molecular dynamics of sulfamonomethoxine revealed","authors":"","doi":"10.1016/j.ecoenv.2024.117058","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":303,"journal":{"name":"Ecotoxicology and Environmental Safety","volume":null,"pages":null},"PeriodicalIF":6.2000,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0147651324011345/pdfft?md5=b4c3934541d6f7a3ae10e71544cf44c3&pid=1-s2.0-S0147651324011345-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Ecotoxicology and Environmental Safety","FirstCategoryId":"93","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0147651324011345","RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENVIRONMENTAL SCIENCES","Score":null,"Total":0}
引用次数: 0
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.
近年来,微塑料(MPs)和抗生素(ATs)作为污染物对环境的影响不容忽视。为了评估微塑料在水环境中的载体效应,本研究选择了聚酰胺(PA)、聚乙烯(PE)和聚对苯二甲酸乙二醇酯(PET)三种微塑料,并通过表征分析了它们的结构。通过吸附动力学和等温线拟合,对它们与磺酰胺甲氧的相互作用进行了初步描述。利用分子动力学(MD)模拟和密度泛函理论(DFT)证明了非键能力(范德华力和静电相互作用力)在吸附过程中的主导作用,相互作用强度分别为 PA > PE > PET。PA 在分子水平上的吸附稳定性较差,但受表征结构和多种相互作用力的影响,其吸附容量最大。PET 具有更强的稳定性,不易被其他物质取代。这将有助于进一步了解 MPs 与有机污染物之间复杂的作用机理,为环境污染的防治提供重要参考。
期刊介绍:
Ecotoxicology and Environmental Safety is a multi-disciplinary journal that focuses on understanding the exposure and effects of environmental contamination on organisms including human health. The scope of the journal covers three main themes. The topics within these themes, indicated below, include (but are not limited to) the following: Ecotoxicology、Environmental Chemistry、Environmental Safety etc.