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

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

doi:10.1016/j.jcis.2017.03.068

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

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

Chemical and Petroleum Engineering

Research output: Contribution to journal › Article › peer-review

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Abstract

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 language	British English
Pages (from-to)	323-334
Number of pages	12
Journal	Journal of Colloid and Interface Science
Volume	498
DOIs	https://doi.org/10.1016/j.jcis.2017.03.068
State	Published - 15 Jul 2017

Keywords

Activated carbons
Adsorption
Ibuprofen removal
Monte Carlo simulations
Water treatment

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.jcis.2017.03.068

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title = "Computational study of ibuprofen removal from water by adsorption in realistic activated carbons",

abstract = "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.",

keywords = "Activated carbons, Adsorption, Ibuprofen removal, Monte Carlo simulations, Water treatment",

author = "Daniel Bahamon and Leticia Carro and Sonia Guri and Vega, {Lourdes F.}",

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T1 - Computational study of ibuprofen removal from water by adsorption in realistic activated carbons

AU - Bahamon, Daniel

AU - Carro, Leticia

AU - Guri, Sonia

AU - Vega, Lourdes F.

PY - 2017/7/15

Y1 - 2017/7/15

N2 - 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.

AB - 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.

KW - Activated carbons

KW - Adsorption

KW - Ibuprofen removal

KW - Monte Carlo simulations

KW - Water treatment

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SN - 0021-9797

VL - 498

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JO - Journal of Colloid and Interface Science

JF - Journal of Colloid and Interface Science

ER -

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

Abstract

Keywords

UN SDGs

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