{"title":"Evaluation of rhamnolipid and Triton X-100 surfactants on the extraction of Cd by molecular mechanics simulation","authors":"Francisco Vidal Caballero , Luis Vicente","doi":"10.1016/j.cplett.2025.142338","DOIUrl":null,"url":null,"abstract":"<div><div>Molecular Dynamics simulations of the biosurfactant rhamnolipid and the synthetic nonionic surfactant Triton X-100 were performed to evaluate their ability to remove cadmium (Cd) from an aqueous cadmium sulfate solution. We observed changes in the shape and size of the micelles with increasing Cd content, shifting towards a prolate ellipsoid shape. The biosurfactant exhibited a higher capacity for metal extraction than the synthetic surfactant, as indicated by the adsorption ratio (R = adsorbed ions/micelle surface area), which was lower for Triton X-100 (<em>R</em> = 0.26) compared to rhamnolipid (<em>R</em> = 0.50) suggesting more efficient Cd removal.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142338"},"PeriodicalIF":3.1000,"publicationDate":"2025-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425004804","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Molecular Dynamics simulations of the biosurfactant rhamnolipid and the synthetic nonionic surfactant Triton X-100 were performed to evaluate their ability to remove cadmium (Cd) from an aqueous cadmium sulfate solution. We observed changes in the shape and size of the micelles with increasing Cd content, shifting towards a prolate ellipsoid shape. The biosurfactant exhibited a higher capacity for metal extraction than the synthetic surfactant, as indicated by the adsorption ratio (R = adsorbed ions/micelle surface area), which was lower for Triton X-100 (R = 0.26) compared to rhamnolipid (R = 0.50) suggesting more efficient Cd removal.
期刊介绍:
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.