Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study
dc.contributor.author | Shaikh, Abdul Rajjak | |
dc.contributor.author | Chawla, Mohit | |
dc.contributor.author | Hassan, Ahmed Abdi | |
dc.contributor.author | Abdulazeez, Ismail | |
dc.contributor.author | Salawu, Omobayo Adio | |
dc.contributor.author | Siddiqui, Mohammad Nahid | |
dc.contributor.author | Pervez, Shamsh | |
dc.contributor.author | Cavallo, Luigi | |
dc.date.accessioned | 2021-06-02T07:25:43Z | |
dc.date.available | 2021-06-02T07:25:43Z | |
dc.date.issued | 2021-05-08 | |
dc.date.submitted | 2021-01-03 | |
dc.identifier.citation | Shaikh, 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.issn | 0167-7322 | |
dc.identifier.doi | 10.1016/j.molliq.2021.116433 | |
dc.identifier.uri | http://hdl.handle.net/10754/669333 | |
dc.description.abstract | Dyes 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.sponsorship | The authors wish to thank the supercomputing facility at King Abdullah University of Science and Technology (KAUST). | |
dc.publisher | Elsevier BV | |
dc.relation.url | https://linkinghub.elsevier.com/retrieve/pii/S0167732221011570 | |
dc.rights | NOTICE: 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.title | Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study | |
dc.type | Article | |
dc.contributor.department | KAUST Catalysis Center (KCC) | |
dc.contributor.department | Physical Science and Engineering (PSE) Division | |
dc.contributor.department | Chemical Science Program | |
dc.identifier.journal | Journal of Molecular Liquids | |
dc.rights.embargodate | 2023-05-19 | |
dc.eprint.version | Post-print | |
dc.contributor.institution | Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia | |
dc.contributor.institution | School of Studies in Chemistry, Pt. Ravishankar Shukla University, Raipur, Chhattisgarh 492010, India | |
dc.identifier.volume | 337 | |
dc.identifier.pages | 116433 | |
kaust.person | Shaikh, Abdul Rajjak | |
kaust.person | Chawla, Mohit | |
kaust.person | Cavallo, Luigi | |
dc.date.accepted | 2021-05-05 | |
dc.identifier.eid | 2-s2.0-85106300209 | |
refterms.dateFOA | 2021-06-02T13:19:44Z | |
dc.date.published-online | 2021-05-08 | |
dc.date.published-print | 2021-09 |
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