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Removal of polycyclic aromatic hydrocarbons from water by sugarcane bagasse: explanation of the possible adsorption mechanism by theoretical calculations.

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Title: Removal of polycyclic aromatic hydrocarbons from water by sugarcane bagasse: explanation of the possible adsorption mechanism by theoretical calculations.
Authors: López-Márquez, Rebecca1 (AUTHOR), Saldarriaga-Noreña, Hugo1 (AUTHOR) hsaldarriaga@uaem.mx, Morera-Boado, Cercis1 (AUTHOR), Cobarrubias-Escamilla, Dalia Lizeth1 (AUTHOR), Tolentino-Rojas, Arquímidez1 (AUTHOR), García-Betancourt, María Luisa1 (AUTHOR)
Source: International Journal of Phytoremediation. 2025, Vol. 27 Issue 13, p1976-1988. 13p.
Subjects: Polycyclic aromatic hydrocarbons, Adsorption (Chemistry), Lignin structure, Environmental remediation, Agricultural wastes, Mathematical models, Computational chemistry
Abstract: This study aimed to remove a mixture of the EPA's 16 priority pollutant polycyclic aromatic hydrocarbons (PAHs) using sugarcane bagasse as an adsorbent. Initially, the bagasse fibers were characterized by scanning electron microscopy and energy-dispersive spectroscopy for elemental analysis, Fourier transform infrared spectroscopy, and Brunauer-Emmett-Teller (BET). The highest loading capacity was observed for PAHs with two to three aromatic rings. Meanwhile, the highest removal percentages occurred at the highest concentration level in a contact time of approximately 40 min. Adsorption equilibrium data fitted well to the Temkin and Elovich isotherm models, suggesting a multilayer chemical adsorption process. Additionally, Density Functional Theory (DFT) revealed that the primary adsorption mechanisms of PAHs onto bagasse were driven by van der Waals forces, π-π stacking, and hydrogen bond interactions, with lignin facilitating adsorption through its encapsulating behavior. NOVELTY STATEMENT: This paper combined experimental and theoretical approaches to investigate the adsorption of PAHs onto sugarcane bagasse, with a novel focus on lignin-PAH interactions using DFT. The theoretical simulations revealed for the first time that lignin encapsulated PAHs, explaining the interactions and adsorption mechanism. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Phytoremediation is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 188923759
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Label: Title
  Group: Ti
  Data: Removal of polycyclic aromatic hydrocarbons from water by sugarcane bagasse: explanation of the possible adsorption mechanism by theoretical calculations.
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  Data: <searchLink fieldCode="AR" term="%22López-Márquez%2C+Rebecca%22">López-Márquez, Rebecca</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Saldarriaga-Noreña%2C+Hugo%22">Saldarriaga-Noreña, Hugo</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> hsaldarriaga@uaem.mx</i><br /><searchLink fieldCode="AR" term="%22Morera-Boado%2C+Cercis%22">Morera-Boado, Cercis</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cobarrubias-Escamilla%2C+Dalia+Lizeth%22">Cobarrubias-Escamilla, Dalia Lizeth</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tolentino-Rojas%2C+Arquímidez%22">Tolentino-Rojas, Arquímidez</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22García-Betancourt%2C+María+Luisa%22">García-Betancourt, María Luisa</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Phytoremediation%22">International Journal of Phytoremediation</searchLink>. 2025, Vol. 27 Issue 13, p1976-1988. 13p.
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  Data: <searchLink fieldCode="DE" term="%22Polycyclic+aromatic+hydrocarbons%22">Polycyclic aromatic hydrocarbons</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Lignin+structure%22">Lignin structure</searchLink><br /><searchLink fieldCode="DE" term="%22Environmental+remediation%22">Environmental remediation</searchLink><br /><searchLink fieldCode="DE" term="%22Agricultural+wastes%22">Agricultural wastes</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematical+models%22">Mathematical models</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+chemistry%22">Computational chemistry</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: This study aimed to remove a mixture of the EPA's 16 priority pollutant polycyclic aromatic hydrocarbons (PAHs) using sugarcane bagasse as an adsorbent. Initially, the bagasse fibers were characterized by scanning electron microscopy and energy-dispersive spectroscopy for elemental analysis, Fourier transform infrared spectroscopy, and Brunauer-Emmett-Teller (BET). The highest loading capacity was observed for PAHs with two to three aromatic rings. Meanwhile, the highest removal percentages occurred at the highest concentration level in a contact time of approximately 40 min. Adsorption equilibrium data fitted well to the Temkin and Elovich isotherm models, suggesting a multilayer chemical adsorption process. Additionally, Density Functional Theory (DFT) revealed that the primary adsorption mechanisms of PAHs onto bagasse were driven by van der Waals forces, π-π stacking, and hydrogen bond interactions, with lignin facilitating adsorption through its encapsulating behavior. NOVELTY STATEMENT: This paper combined experimental and theoretical approaches to investigate the adsorption of PAHs onto sugarcane bagasse, with a novel focus on lignin-PAH interactions using DFT. The theoretical simulations revealed for the first time that lignin encapsulated PAHs, explaining the interactions and adsorption mechanism. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of International Journal of Phytoremediation is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1080/15226514.2025.2530025
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      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 13
        StartPage: 1976
    Subjects:
      – SubjectFull: Polycyclic aromatic hydrocarbons
        Type: general
      – SubjectFull: Adsorption (Chemistry)
        Type: general
      – SubjectFull: Lignin structure
        Type: general
      – SubjectFull: Environmental remediation
        Type: general
      – SubjectFull: Agricultural wastes
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      – SubjectFull: Mathematical models
        Type: general
      – SubjectFull: Computational chemistry
        Type: general
    Titles:
      – TitleFull: Removal of polycyclic aromatic hydrocarbons from water by sugarcane bagasse: explanation of the possible adsorption mechanism by theoretical calculations.
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            NameFull: López-Márquez, Rebecca
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            NameFull: Saldarriaga-Noreña, Hugo
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            NameFull: Tolentino-Rojas, Arquímidez
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            – D: 01
              M: 11
              Text: 2025
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              Y: 2025
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              Value: 27
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