Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/4811
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dc.contributor.authorHira N.E.en_US
dc.contributor.authorLock S.S.M.en_US
dc.contributor.authorShoparwe, N.F.en_US
dc.contributor.authorLock I.S.M.en_US
dc.contributor.authorLim L.G.en_US
dc.contributor.authorYiin C.L.en_US
dc.contributor.authorChan Y.H.en_US
dc.contributor.authorHassam M.en_US
dc.date.accessioned2023-08-24T07:08:42Z-
dc.date.available2023-08-24T07:08:42Z-
dc.date.issued2023-
dc.identifier.issn20711050-
dc.identifier.urihttp://hdl.handle.net/123456789/4811-
dc.descriptionWeb of Science / Scopusen_US
dc.description.abstractIn recent years, simulation studies have emerged as valuable tools for understanding processes. In particular, molecular dynamic simulations hold great significance when it comes to the adsorption process. However, comprehensive studies on molecular simulations of adsorption processes using different adsorbents are scarcely available for wastewater treatment covering different contaminants and pollutants. Hence, in this review, we organized the available information on various aspects of the adsorption phenomenon that were realized using molecular simulations for a broad range of potentially effective adsorbents applied in the removal of contaminants from wastewater. This review was compiled for adsorbents under five major categories: (1) carbon-based, (2) oxides and hydroxides, (3) zeolites, (4) metal–organic frameworks and (5) clay. From the review, it was found that simulation studies help us understand various parameters such as binding energy, Gibbs free energy, electrostatic field, ultrasound waves and binding ability for adsorption. Moreover, from the review of recent simulation studies, the effect of ultrasound waves and the electrostatic field was elucidated, which promoted the adsorption capacity. This review can assist in the screening of classified adsorbents for wastewater treatment using a fast and cheap approach while helping us understand the adsorption process from an atomistic perspective.en_US
dc.language.isoenen_US
dc.publisherMDPIen_US
dc.relation.ispartofSustainability (Switzerland)en_US
dc.subjectadsorptionen_US
dc.subjectadsorption capacityen_US
dc.subjectcarbon-based compoundsen_US
dc.subjectclayen_US
dc.subjectmetal–organic frameen_US
dc.subjectmolecular simulationen_US
dc.subjectoxides and hydroxidesen_US
dc.subjectwastewater treatmenten_US
dc.subjectzeolitesen_US
dc.titleReview of Adsorption Studies for Contaminant Removal from Wastewater Using Molecular Simulationen_US
dc.typeInternationalen_US
dc.identifier.doi10.3390/su15021510-
dc.volume15 (2)en_US
dc.description.articleno1510en_US
dc.description.typeReviewen_US
dc.description.impactfactor3.9en_US
dc.description.quartileQ2en_US
item.languageiso639-1en-
item.openairetypeInternational-
item.grantfulltextopen-
item.fulltextWith Fulltext-
Appears in Collections:Faculty of Bioengineering and Technology - Journal (Scopus/WOS)
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