Tackling antibiotic contaminations in wastewater with novel Modified-MOF nanostructures: A study of molecular simulations and DFT calculations

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorIran Polymer and Petrochemical Institute-
Autor(es): dc.contributorIslamic Azad University-
Autor(es): dc.contributorLeibniz Institute for Catalysis-
Autor(es): dc.contributorQuchan University of Technology-
Autor(es): dc.contributorUniversity of Birjand-
Autor(es): dc.contributorInstitute of Mechanics-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorSalahshoori, Iman-
Autor(es): dc.creatorNamayandeh Jorabchi, Majid-
Autor(es): dc.creatorMazaheri, Afsaneh-
Autor(es): dc.creatorMirnezami, Seyedeh Masoomeh Sadat-
Autor(es): dc.creatorAfshar, Mahdis-
Autor(es): dc.creatorGolriz, Mahdi-
Autor(es): dc.creatorNobre, Marcos A.L.-
Data de aceite: dc.date.accessioned2025-08-21T17:06:07Z-
Data de disponibilização: dc.date.available2025-08-21T17:06:07Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-07-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.envres.2024.118856-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/303543-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/303543-
Descrição: dc.descriptionThe contamination of wastewater with antibiotics has emerged as a critical global challenge, with profound implications for environmental integrity and human well-being. Adsorption techniques have been meticulously investigated and developed to mitigate and alleviate their effects. In this study, we have investigated the adsorption behaviour of Erythromycin (ERY), Gentamicin (GEN), Levofloxacin (LEVO), and Metronidazole (MET) antibiotics as pharmaceutical contaminants (PHCs) on amide-functionalized (RC (=O)NH2)/MIL-53 (Al) (AMD/ML53A), using molecular simulations and density functional theory (DFT) calculations. Based on our DFT calculations, it becomes apparent that the adsorption tendencies of antibiotics are predominantly governed by the presence of AMD functional groups on the adsorbent surface. Specifically, hydrogen bonding (HB) and van der Waals (vdW) interactions between antibiotics and AMD groups serve as the primary mechanisms facilitating adsorption. Furthermore, we have observed that the adsorption behaviors of these antibiotics are influenced by their respective functional groups, molecular shapes, and sizes. Our molecular simulations delved into how the AMD/ML53A surfaces interact with antibiotics as PHCs. Moreover, various chemical quantum descriptors based on Frontier Molecular Orbitals (FMO) were explored to elucidate the extent of AMD/ML53A adsorption and to assess potential alterations in their electronic properties throughout the adsorption process. Monte Carlo simulation showed that ERY molecules adsorb stronger to the adsorbent in acidic and basic conditions than other contaminants, with high energies: -404.47 kcal/mol in acidic and −6375.26 kcal/mol in basic environments. Molecular dynamics (MD) simulations revealed parallel orientation for the ERY molecule's adsorption on AMD/ML53A with 80% rejection rate. In conclusion, our study highlighted the importance of modeling in developing practical solutions for removing antibiotics as PHCs from wastewater. The insights gained from our calculations can facilitate the design of more effective adsorption materials, ultimately leading to a more hygienic and sustainable ecosystem.-
Descrição: dc.descriptionLeibniz-Gemeinschaft-
Descrição: dc.descriptionFURTHERMORE grants in publishing-
Descrição: dc.descriptionDepartment of Polymer Processing Iran Polymer and Petrochemical Institute-
Descrição: dc.descriptionDepartment of Chemical Engineering Science and Research Branch Islamic Azad University-
Descrição: dc.descriptionLeibniz Institute for Catalysis, Albert-Einstein-Straße 29a-
Descrição: dc.descriptionDepartment of Chemical Engineering Quchan University of Technology-
Descrição: dc.descriptionDepartment of Civil and Environmental Engineering Faculty of Engineering University of Birjand-
Descrição: dc.descriptionDepartment of Energy Storage Institute of Mechanics-
Descrição: dc.descriptionSão Paulo State University (Unesp) School of Technology and Sciences, SP-
Descrição: dc.descriptionSão Paulo State University (Unesp) School of Technology and Sciences, SP-
Idioma: dc.languageen-
Relação: dc.relationEnvironmental Research-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectComputational analysis-
Palavras-chave: dc.subjectFunctionalized-MOF nanostructures-
Palavras-chave: dc.subjectMIL-53 (Al)-
Palavras-chave: dc.subjectMolecular simulations-
Palavras-chave: dc.subjectPharmaceutical contaminants adsorption-
Palavras-chave: dc.subjectWastewater treatment-
Título: dc.titleTackling antibiotic contaminations in wastewater with novel Modified-MOF nanostructures: A study of molecular simulations and DFT calculations-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.