Advancements in molecular simulation for understanding pharmaceutical pollutant Adsorption: A State-of-the-Art review

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Autor(es): dc.contributorIran Polymer and Petrochemical Institute-
Autor(es): dc.contributorIslamic Azad University-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorNational Iranian South Oilfields Company (NISOC)-
Autor(es): dc.contributorUniversity of Technology-
Autor(es): dc.contributorHoward College Campus-
Autor(es): dc.creatorSalahshoori, Iman-
Autor(es): dc.creatorMahdavi, Shahla-
Autor(es): dc.creatorMoradi, Zahra-
Autor(es): dc.creatorOtadi, Maryam-
Autor(es): dc.creatorZare Kazemabadi, Fatemeh-
Autor(es): dc.creatorNobre, Marcos A.L.-
Autor(es): dc.creatorAli Khonakdar, Hossein-
Autor(es): dc.creatorBaghban, Alireza-
Autor(es): dc.creatorWang, Qilin-
Autor(es): dc.creatorMohammadi, Amir H.-
Data de aceite: dc.date.accessioned2025-08-21T16:03:24Z-
Data de disponibilização: dc.date.available2025-08-21T16:03:24Z-
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.2024.125513-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/299219-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/299219-
Descrição: dc.descriptionThe contamination of natural water resources by pharmaceutical pollutants has become a significant environmental concern. Traditional experimental approaches for understanding the adsorption behavior of these contaminants on different surfaces are often time-consuming and resource-intensive. In response, this review article explores the powerful combination of in silico techniques, including molecular dynamics (MD), Monte Carlo simulations (MC), and quantum mechanics (QM), as a comprehensive toolset to obtain broad perspectives into the adsorption of pharmaceutical pollutants. By bridging multiple scales, from molecular-level interactions to macroscopic environmental impact, these computational methods offer a holistic understanding of the processes involved. We provide an overview of pharmaceutical pollutants and their ecological effects, emphasizing the need for efficient and sustainable adsorption solutions. Subsequently, we delve into the theoretical foundations of MD, MC, and QM, highlighting their respective strengths in simulating pharmaceutical pollutant adsorption. Moreover, the synergistic potential of combining these methodologies is also discussed for a more comprehensive characterization of adsorption processes. Recent case studies illustrate the successful application of in silico techniques in predicting adsorption behaviors on various surfaces and environmental conditions. Finally, the environmental implications of pharmaceutical pollutant adsorption are discussed, along with how in silico modelling can guide sustainable solutions for mitigating their impact.-
Descrição: dc.descriptionDepartment of Polymer Processing Iran Polymer and Petrochemical Institute, PO Box 14965-115-
Descrição: dc.descriptionDepartment of Chemical Engineering Science and Research Branch Islamic Azad University-
Descrição: dc.descriptionDepartment of Chemical Engineering Central Tehran Branch Islamic Azad University-
Descrição: dc.descriptionSão Paulo State University (Unesp) School of Technology and Sciences, SP-
Descrição: dc.descriptionDepartment of Process Engineering National Iranian South Oilfields Company (NISOC)-
Descrição: dc.descriptionSchool of Civil and Environmental Engineering University of Technology-
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.subjectIn Silico study-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectMonte Carlo simulations-
Palavras-chave: dc.subjectPharmaceutical pollutants-
Palavras-chave: dc.subjectQuantum mechanics-
Título: dc.titleAdvancements in molecular simulation for understanding pharmaceutical pollutant Adsorption: A State-of-the-Art review-
Tipo de arquivo: dc.typevídeo-
Aparece nas coleções:Repositório Institucional - Unesp

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