@inbook{ee4f074aa303409bba23a5a92e1db894,
title = "Pharmaceuticals removal from water effluents by adsorption in activated carbons using Monte Carlo simulations",
abstract = "Molecular simulations using the Grand Canonical Monte Carlo (GCMC) method have been performed in order to understand the interaction of three pharmaceutical molecules (ibuprofen, naproxen and diclofenac) on activated carbons in aqueous mixtures. A virtual nanoporous carbon model based on units of polyaromatic molecules with defects and polar-oxygenated sites is used. Comparison of the simulated capacities with experimentally reported values is highly consistent, highlighting the ability of GCMC simulation to describe the macroscopic adsorption performance in drug removal applications, while also providing additional insights into the adsorption mechanism.",
keywords = "Activated Carbon, Adsorption, GCMC, Pharmaceuticals, Water treatment",
author = "Daniel Bahamon and Vega, {Lourdes F.}",
note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",
year = "2017",
month = oct,
doi = "10.1016/B978-0-444-63965-3.50451-7",
language = "British English",
series = "Computer Aided Chemical Engineering",
publisher = "Elsevier B.V.",
pages = "2695--2700",
booktitle = "Computer Aided Chemical Engineering",
address = "Netherlands",
}