{"title":"Computer Simulations to Study the Mechanisms of Cold Plasma-Induced Degradation of Amoxicillin","authors":"Otamurot Rajabov, Quan-Zhi Zhang, Nosir Matyakubov, Yuan-Tao Zhang, Annemie Bogaerts, Maksudbek Yusupov","doi":"10.1007/s11090-025-10567-y","DOIUrl":null,"url":null,"abstract":"<div><p>Due to the increasing water pollution worldwide, wastewater treatment remains one of the most important issues. Cold atmospheric plasma (CAP) has emerged as a promising and versatile technology for wastewater treatment in recent years, offering potential advantages in terms of effectiveness and cost-efficiency. Although several studies have been conducted, the mechanisms by which CAP degrades antibiotics, one of the main pollutants in pharmaceutical wastewater, remain unclear. In this study, we investigate the degradation mechanisms of the antibiotic amoxicillin using reactive molecular dynamics simulations. Specifically, we explore the interaction mechanisms between reactive oxygen and nitrogen species (i.e., O, OH, HO<sub>2</sub>, H<sub>2</sub>O<sub>2</sub>, O<sub>3</sub>, NO, NO<sub>2</sub>, NO<sub>2</sub>¯ and NO<sub>3</sub>¯) generated by CAP and the amoxicillin molecule. Our simulation results reveal that some of these species form weak attractive (HO<sub>2</sub>, H<sub>2</sub>O<sub>2</sub>, NO<sub>2</sub>¯ and NO<sub>3</sub>¯) and weak repulsive (NO and NO<sub>2</sub>) interactions, whereas O<sub>3</sub> exhibits both weak attractive and weak repulsive interactions with the amoxicillin molecule. OH radicals exhibit the same interaction mechanisms as O atoms; in other words, O atoms react with amoxicillin in a manner similar to two OH radicals. The simulation results for O atoms show that their reactions with amoxicillin lead to the formation of hydroxyl and hydroperoxide groups, the opening or breakage of the β-lactam ring, the shortening or widening of the benzene ring, and the fragmentation of the structure. Our findings are consistent with experimental outcomes on CAP treatment of amoxicillin. This study provides a deeper understanding of the mechanisms of antibiotic degradation by CAP in wastewater treatment.</p></div>","PeriodicalId":734,"journal":{"name":"Plasma Chemistry and Plasma Processing","volume":"45 4","pages":"1151 - 1164"},"PeriodicalIF":2.5000,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Plasma Chemistry and Plasma Processing","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s11090-025-10567-y","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Due to the increasing water pollution worldwide, wastewater treatment remains one of the most important issues. Cold atmospheric plasma (CAP) has emerged as a promising and versatile technology for wastewater treatment in recent years, offering potential advantages in terms of effectiveness and cost-efficiency. Although several studies have been conducted, the mechanisms by which CAP degrades antibiotics, one of the main pollutants in pharmaceutical wastewater, remain unclear. In this study, we investigate the degradation mechanisms of the antibiotic amoxicillin using reactive molecular dynamics simulations. Specifically, we explore the interaction mechanisms between reactive oxygen and nitrogen species (i.e., O, OH, HO2, H2O2, O3, NO, NO2, NO2¯ and NO3¯) generated by CAP and the amoxicillin molecule. Our simulation results reveal that some of these species form weak attractive (HO2, H2O2, NO2¯ and NO3¯) and weak repulsive (NO and NO2) interactions, whereas O3 exhibits both weak attractive and weak repulsive interactions with the amoxicillin molecule. OH radicals exhibit the same interaction mechanisms as O atoms; in other words, O atoms react with amoxicillin in a manner similar to two OH radicals. The simulation results for O atoms show that their reactions with amoxicillin lead to the formation of hydroxyl and hydroperoxide groups, the opening or breakage of the β-lactam ring, the shortening or widening of the benzene ring, and the fragmentation of the structure. Our findings are consistent with experimental outcomes on CAP treatment of amoxicillin. This study provides a deeper understanding of the mechanisms of antibiotic degradation by CAP in wastewater treatment.
期刊介绍：
Publishing original papers on fundamental and applied research in plasma chemistry and plasma processing, the scope of this journal includes processing plasmas ranging from non-thermal plasmas to thermal plasmas, and fundamental plasma studies as well as studies of specific plasma applications. Such applications include but are not limited to plasma catalysis, environmental processing including treatment of liquids and gases, biological applications of plasmas including plasma medicine and agriculture, surface modification and deposition, powder and nanostructure synthesis, energy applications including plasma combustion and reforming, resource recovery, coupling of plasmas and electrochemistry, and plasma etching. Studies of chemical kinetics in plasmas, and the interactions of plasmas with surfaces are also solicited. It is essential that submissions include substantial consideration of the role of the plasma, for example, the relevant plasma chemistry, plasma physics or plasma–surface interactions; manuscripts that consider solely the properties of materials or substances processed using a plasma are not within the journal’s scope.
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