A computational study of adsorption on activated carbons containing basic oxygenated surface groups of two priority organochlorine pesticides from water

In previous work, molecular modeling was used to investigate how acidic and nitrogen-containing surface groups (SG) on an activated carbon (AC) model affect the adsorption of chlordecone (CLD) and β-hexachlorocyclohexane (β-HCH), considering the effects of pH and hydration. Interactions involving ac...

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Veröffentlicht in:	Colloids and surfaces. A, Physicochemical and engineering aspects Physicochemical and engineering aspects, 2025-01, Vol.704, p.135449, Article 135449
Hauptverfasser:	Duro, Allan, Goudou, Francesca, Carmenate-Rodriguez, Chayan, Melchor-Rodriguez, Kenia, Minofar, Babak, Gaspard, Sarra, Jauregui-Haza, Ulises
Format:	Artikel
Sprache:	eng
Schlagworte:	Activated carbon adsorption Beta-hexachlorocyclohexane biochar Chlordecone chlorinated hydrocarbons Computer Science density functional theory hydrophobicity molecular dynamics Molecular modeling, molecular dynamics nitrogen quantum mechanics solubility Water treatment
Online-Zugang:	Volltext
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