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    Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study

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    Name:
    Manuscript_JMolLiq-Final-accepted (1).pdf
    Size:
    1.037Mb
    Format:
    PDF
    Description:
    Accepted manuscript
    Embargo End Date:
    2023-05-19
    Download
    Type
    Article
    Authors
    Shaikh, Abdul Rajjak
    Chawla, Mohit cc
    Hassan, Ahmed Abdi
    Abdulazeez, Ismail
    Salawu, Omobayo Adio
    Siddiqui, Mohammad Nahid
    Pervez, Shamsh
    Cavallo, Luigi cc
    KAUST Department
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Chemical Science Program
    Date
    2021-05-08
    Online Publication Date
    2021-05-08
    Print Publication Date
    2021-09
    Embargo End Date
    2023-05-19
    Submitted Date
    2021-01-03
    Permanent link to this record
    http://hdl.handle.net/10754/669333
    
    Metadata
    Show full item record
    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.
    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
    Sponsors
    The authors wish to thank the supercomputing facility at King Abdullah University of Science and Technology (KAUST).
    Publisher
    Elsevier BV
    Journal
    Journal of Molecular Liquids
    DOI
    10.1016/j.molliq.2021.116433
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S0167732221011570
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.molliq.2021.116433
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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