Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study
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ArticleAuthors
Shaikh, Abdul RajjakChawla, Mohit

Hassan, Ahmed Abdi
Abdulazeez, Ismail
Salawu, Omobayo Adio
Siddiqui, Mohammad Nahid
Pervez, Shamsh
Cavallo, Luigi

KAUST Department
KAUST Catalysis Center (KCC)Physical Science and Engineering (PSE) Division
Chemical Science Program
Date
2021-05-08Online Publication Date
2021-05-08Print Publication Date
2021-09Embargo End Date
2023-05-19Submitted Date
2021-01-03Permanent link to this record
http://hdl.handle.net/10754/669333
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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.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.2021.116433Sponsors
The authors wish to thank the supercomputing facility at King Abdullah University of Science and Technology (KAUST).Publisher
Elsevier BVJournal
Journal of Molecular LiquidsAdditional Links
https://linkinghub.elsevier.com/retrieve/pii/S0167732221011570ae974a485f413a2113503eed53cd6c53
10.1016/j.molliq.2021.116433