Computational study of ibuprofen removal from water by adsorption in realistic activated carbons.
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.
ALYATECH, C/Tres Creus, 236, Centre de Promoció Empresarial, 08203, Sabadell, Barcelona, Spain; Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C. Martí i Franquès 1, 08028 Barcelona, Spain.
Daniel
D
Bahamon
University of Lleida, Pl/ Victor Siurana, 1, 25003 Lleida, Spain.
Leticia
L
Carro
Carburos Metálicos, Air Products Group, Av. de la Fama, 1, 08940 Cornellà de Llobregat, Barcelona, Spain.
Sonia
S
Guri
ALYATECH, C/Tres Creus, 236, Centre de Promoció Empresarial, 08203, Sabadell, Barcelona, Spain; Gas Research Center and Chemical Engineering Department, The Petroleum Institute, P.O. Box 2533, Abu Dhabi, United Arab Emirates. Electronic address: lvega@pi.ac.ae.
Lourdes F
LF
Vega
D000327:Adsorption; D002606:Charcoal / Q000737:chemistry*; D003198:Computer Simulation; D007052:Ibuprofen / Q000302:isolation & purification*; D015394:Molecular Structure; D009010:Monte Carlo Method; D010100:Oxygen / Q000737:chemistry; D016062:Porosity; D055672:Static Electricity; D013499:Surface Properties; D014867:Water; D014874:Water Pollutants, Chemical / Q000737:chemistry* / Q000302:isolation & purification; D018508:Water Purification / Q000379:methods*
D014874:Water Pollutants, Chemical; D014867:Water; D002606:Charcoal; D010100:Oxygen; D007052:Ibuprofen
Activated carbons; Adsorption; Ibuprofen removal; Monte Carlo simulations; Water treatment