Pharmaceutical Removal from Water Effluents by Adsorption on Activated Carbons : A Monte Carlo Simulation Study
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 polyarom...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 33(2017), 42 vom: 24. Okt., Seite 11146-11155 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2017
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't |
| Zusammenfassung: | 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 |
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| Beschreibung: | Date Completed 31.07.2018 Date Revised 31.07.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.7b01967 |