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dc.contributor.authorShaikh, Abdul Rajjak
dc.contributor.authorChawla, Mohit
dc.contributor.authorHassan, Ahmed Abdi
dc.contributor.authorAbdulazeez, Ismail
dc.contributor.authorSalawu, Omobayo Adio
dc.contributor.authorSiddiqui, Mohammad Nahid
dc.contributor.authorPervez, Shamsh
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2021-06-02T07:25:43Z
dc.date.available2021-06-02T07:25:43Z
dc.date.issued2021-05-08
dc.date.submitted2021-01-03
dc.identifier.citationShaikh, A. R., Chawla, M., Hassan, A. A., Abdulazeez, I., Salawu, O. A., Siddiqui, M. N., … Cavallo, L. (2021). Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study. Journal of Molecular Liquids, 337, 116433. doi:10.1016/j.molliq.2021.116433
dc.identifier.issn0167-7322
dc.identifier.doi10.1016/j.molliq.2021.116433
dc.identifier.urihttp://hdl.handle.net/10754/669333
dc.description.abstractDyes are major water pollutants due to their large-scale industrial applications. Dyes adversely impact both aquatic and human health. Thus, they require efficient removal from water bodies. Adsorption is an effective method for removing dyes from polluted water. In this study, we simulated the adsorption of bromophenol blue, methylene blue, and methyl orange by asphaltene and its functionalized version. Adsorption was simulated using molecular dynamics (MD) and density functional theory (DFT) calculations. Our results indicated that functionalized and nonfunctionalized dyes have varying interaction energies depending on the nature of the dye. MD simulations indicated that methylene blue tends to have a stronger interaction with asphaltene than the other dyes. Methyl orange bound more strongly with the functionalized asphaltene (FASP) than with the other dyes. Bromophenol blue dye demonstrated weak interaction with both types of asphaltene. DFT calculations were conducted to understand the nature and strength of the interactions between the dyes and asphaltene. In this study, we also analyzed binding energy, electrostatic potential, frontier molecular orbitals, and noncovalent interactions. The DFT and MD analyses supported the experimental finding that FASP is a better adsorbent of dyes than nonfunctionalized asphaltene.
dc.description.sponsorshipThe authors wish to thank the supercomputing facility at King Abdullah University of Science and Technology (KAUST).
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S0167732221011570
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Journal of Molecular Liquids. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Liquids, [337, , (2021-05-08)] DOI: 10.1016/j.molliq.2021.116433 . © 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleAdsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentChemical Science Program
dc.identifier.journalJournal of Molecular Liquids
dc.rights.embargodate2023-05-19
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
dc.contributor.institutionSchool of Studies in Chemistry, Pt. Ravishankar Shukla University, Raipur, Chhattisgarh 492010, India
dc.identifier.volume337
dc.identifier.pages116433
kaust.personShaikh, Abdul Rajjak
kaust.personChawla, Mohit
kaust.personCavallo, Luigi
dc.date.accepted2021-05-05
dc.identifier.eid2-s2.0-85106300209
refterms.dateFOA2021-06-02T13:19:44Z
dc.date.published-online2021-05-08
dc.date.published-print2021-09


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