TY - JOUR
T1 - Pharmaceutical Removal from Water Effluents by Adsorption on Activated Carbons
T2 - A Monte Carlo Simulation Study
AU - Bahamon, Daniel
AU - Vega, Lourdes F.
N1 - Funding Information:
This work is highly inspired by Keith Gubbins’ early contributions in developing realistic activated carbons, and more importantly, on the use of statistical mechanics and molecular simulations to gain fundamental understanding for practical implementations in real engineering problems. We deeply thank him for his inspiring work and influence in this field. This work was initiated in the framework of the NUCLI project Bioquim_Rescue: RD12-1-0018, financed by ACCIÓ (Catalan Government); this support is gratefully acknowledged. Part of the initial work of this study was carried out at MATGAS 2000 A.I.E.; access to the computer resources is gratefully appreciated.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/10/24
Y1 - 2017/10/24
N2 - Adsorption on activated carbons of five pharmaceutical molecules (ibuprofen, diclofenac, naproxen, paracetamol, and amoxicillin) in aqueous mixtures has been investigated by molecular simulations using the Grand Canonical Monte Carlo (GCMC) method. A virtual nanoporous carbon model based on polyaromatic units with defects and polar-oxygenated sites was used for this purpose. The simulation results show excellent agreement with available experimental data. The adsorption capacities of the carbons for the five drugs were quite different and were linked, essentially, to their molecular dimensions and atom affinities. The uptake behavior follows the trend PRM > DCF, NPX > IBP > AMX in all the studied structures. This work is a further step in order to describe macroscopic adsorption performance of activated carbons in drug removal applications.
AB - Adsorption on activated carbons of five pharmaceutical molecules (ibuprofen, diclofenac, naproxen, paracetamol, and amoxicillin) in aqueous mixtures has been investigated by molecular simulations using the Grand Canonical Monte Carlo (GCMC) method. A virtual nanoporous carbon model based on polyaromatic units with defects and polar-oxygenated sites was used for this purpose. The simulation results show excellent agreement with available experimental data. The adsorption capacities of the carbons for the five drugs were quite different and were linked, essentially, to their molecular dimensions and atom affinities. The uptake behavior follows the trend PRM > DCF, NPX > IBP > AMX in all the studied structures. This work is a further step in order to describe macroscopic adsorption performance of activated carbons in drug removal applications.
UR - http://www.scopus.com/inward/record.url?scp=85032011582&partnerID=8YFLogxK
U2 - 10.1021/acs.langmuir.7b01967
DO - 10.1021/acs.langmuir.7b01967
M3 - Article
C2 - 28764332
AN - SCOPUS:85032011582
SN - 0743-7463
VL - 33
SP - 11146
EP - 11155
JO - Langmuir
JF - Langmuir
IS - 42
ER -