Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorIran Polymer and Petrochemical Institute-
Autor(es): dc.contributorIslamic Azad University-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversity of Tehran-
Autor(es): dc.contributorUniversity of Semnan-
Autor(es): dc.contributorUniversity of Science and Technology of Mazandaran-
Autor(es): dc.contributorUNESCO Chair on Coastal Geo-Hazard Analysis-
Autor(es): dc.contributorHoward College Campus-
Autor(es): dc.creatorSalahshoori, Iman-
Autor(es): dc.creatorNobre, Marcos A.L.-
Autor(es): dc.creatorYazdanbakhsh, Amirhosein-
Autor(es): dc.creatorEshaghi Malekshah, Rahime-
Autor(es): dc.creatorAsghari, Morteza-
Autor(es): dc.creatorAli Khonakdar, Hossein-
Autor(es): dc.creatorMohammadi, Amir H.-
Data de aceite: dc.date.accessioned2025-08-21T21:05:15Z-
Data de disponibilização: dc.date.available2025-08-21T21:05:15Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-09-15-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.molliq.2024.125592-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/300487-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/300487-
Descrição: dc.descriptionHeavy metals pose a significant threat to ecosystems and human health because of their toxic properties and their ability to bioaccumulate in living organisms. Traditional removal methods often fall short in terms of cost, energy efficiency, and minimizing secondary pollutant generation, especially in complex environmental settings. In contrast, molecular simulation methods offer a promising solution by providing in-depth insights into atomic and molecular interactions between heavy metals and potential adsorbents. This review highlights the potential of molecular simulation methods for removing types of pollutants in environmental science, specifically heavy metals. These methods offer a powerful tool for predicting and designing materials and processes for environmental remediation. We focus on removing specific heavy metals like lead, Cadmium, and mercury, utilizing cutting-edge simulation techniques such as Molecular Dynamics (MD), Monte Carlo (MC) simulations, Quantum Chemical Calculations (QCC), and Artificial Intelligence (AI). By leveraging these methods, we aim to develop highly efficient and selective materials and processes for environmental remediation. By unravelling the underlying mechanisms, these techniques pave the way for developing more efficient and selective removal technologies. This comprehensive review addresses a critical gap in the scientific literature, providing valuable insights for researchers in environmental protection and human health. Molecular modelling methods hold significant promise for revolutionizing the prediction and removal of heavy metals, ultimately contributing to sustainable solutions for a cleaner and healthier future.-
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.descriptionSão Paulo State University (Unesp) School of Technology and Sciences, SP-
Descrição: dc.descriptionDepartment of Polymer Engineering School of Chemical Engineering College of Engineering University of Tehran-
Descrição: dc.descriptionDepartment of Chemistry Faculty of Chemistry University of Semnan-
Descrição: dc.descriptionSeparation Processes Research Group (SPRG) Department of Chemical Engineering University of Science and Technology of Mazandaran, Mazandaran-
Descrição: dc.descriptionUNESCO Chair on Coastal Geo-Hazard Analysis-
Descrição: dc.descriptionDiscipline of Chemical Engineering School of Engineering University of KwaZulu-Natal Howard College Campus, King George V Avenue-
Descrição: dc.descriptionSão Paulo State University (Unesp) School of Technology and Sciences, SP-
Idioma: dc.languageen-
Relação: dc.relationJournal of Molecular Liquids-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectComputational methods-
Palavras-chave: dc.subjectEnvironmental pollutants-
Palavras-chave: dc.subjectHeavy metals removal-
Palavras-chave: dc.subjectMolecular simulations, wastewater treatments-
Título: dc.titleNavigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach-
Tipo de arquivo: dc.typevídeo-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.