Computational study of ibuprofen removal from water by adsorption in realistic activated carbons

Daniel Bahamon, Leticia Carro, Sonia Guri, Lourdes F. Vega

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Molecular simulations using the Grand Canonical Monte Carlo (GCMC) method have been performed in order to obtain physical insights on how the interaction between ibuprofen (IBP) and activated carbons (ACs) in aqueous mixtures affects IBP removal from water by ACs. A nanoporous carbon model based on units of polyaromatic molecules with different number of rings, defects and polar-oxygenated sites is described. Individual effects of factors such as porous features and chemical heterogeneities in the adsorbents are investigated and quantified. Results are in good agreement with experimental adsorption data, highlightening the ability of GCMC simulation to describe the macroscopic adsorption performance in drug removal applications, while also providing additional insights into the IBP/water adsorption mechanism. The simulation results allow finding the optimal type of activated carbon material for separating this pollutant in water treatment.

Original languageBritish English
Pages (from-to)323-334
Number of pages12
JournalJournal of Colloid and Interface Science
StatePublished - 15 Jul 2017


  • Activated carbons
  • Adsorption
  • Ibuprofen removal
  • Monte Carlo simulations
  • Water treatment


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