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

被引：68

作者：

Bahamon, Daniel ^{[1
,2
,3
]}

Carro, Leticia ^{[4
]}

Guri, Sonia ^{[5
]}

Vega, Lourdes F. ^{[1
,6
,7
]}

机构：

[1] Ctr Promocio Empresarial, ALYATECH, C-Tres Creus 236, Barcelona 08203, Spain

[2] Univ Barcelona, Dept Ciencia Mat & Quim Fis, C Marti Franques 1, E-08028 Barcelona, Spain

[3] Univ Barcelona, Inst Quim Teor & Computat IQTCUB, C Marti Franques 1, E-08028 Barcelona, Spain

[4] Univ Lleida, Pl Victor Siurana 1, Lleida 25003, Spain

[5] Air Prod Grp, Carburos Met, Av Fama 1, Barcelona 08940, Spain

[6] Petr Inst, Gas Res Ctr, POB 2533, Abu Dhabi, U Arab Emirates

[7] Petr Inst, Chem Engn Dept, POB 2533, Abu Dhabi, U Arab Emirates

来源：

JOURNAL OF COLLOID AND INTERFACE SCIENCE | 2017年 / 498卷

关键词：

Ibuprofen removal; Activated carbons; Adsorption; Water treatment; Monte Carlo simulations; MOLECULAR-DYNAMICS SIMULATION; METAL-ORGANIC FRAMEWORKS; MONTE-CARLO-SIMULATION; TRANSFERABLE POTENTIALS; COMPETITIVE ADSORPTION; MICROPOROUS CARBONS; ELECTRON-MICROSCOPY; SURFACE-CHEMISTRY; STRUCTURAL MODELS; PHASE-EQUILIBRIA;

D O I：

10.1016/j.jcis.2017.03.068

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2017 Elsevier Inc. All rights reserved.

引用

页码：323 / 334

页数：12

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