Adsorption of the most common non-steroidal analgesics from aquatic environment on agricultural wastes-based activated carbons; experimental adsorption study supported by molecular modeling
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27360%2F22%3A10250318" target="_blank" >RIV/61989100:27360/22:10250318 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27710/22:10250318 RIV/61989100:27640/22:10250318
Result on the web
<a href="https://doi.org/10.1016/j.apsusc.2022.154607" target="_blank" >https://doi.org/10.1016/j.apsusc.2022.154607</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.apsusc.2022.154607" target="_blank" >10.1016/j.apsusc.2022.154607</a>
Alternative languages
Result language
angličtina
Original language name
Adsorption of the most common non-steroidal analgesics from aquatic environment on agricultural wastes-based activated carbons; experimental adsorption study supported by molecular modeling
Original language description
Adsorption experiments and force-field based molecular modeling of analgesics interactions with carbon structures were applied to study the adsorption of diclofenac sodium salt, paracetamol and ibuprofen on activated carbons prepared from six different agro-wastes. Revealing the role of pore size, various carbon structural properties and surface functionalization in analgesic adsorption led to the determination of the affinity of individual analgesics for carbon: diclofenac sodium salt > paracetamol > ibuprofen. Diclofenac sodium salt bonds predominantly via electrostatic attractions, paracetamol and ibuprofen bond via weak hydrogen bonds and π-π interactions flat on the carbon graphitic surface. The micropore volume and size play the key role. Diclofenac sodium salt and ibuprofen adsorption is favoured in micropores with size < 1.2 nm, while smaller pores (<0.86 nm) are the most important for paracetamol adsorption. For diclofenac sodium salt adsorption the high surface polarity (COOH groups) is the second most important property. For adsorption of ibuprofen and paracetamol, the high graphitization rate is determining. Diclofenac sodium salt adsorption is preferred on graphitic edges rather than on the flat graphitic surface. The combination of experiment and molecular modeling was found to be a simple but powerful tool for prediction of adsorption properties. (C) 2022 Elsevier B.V.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10400 - Chemical sciences
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Applied Surface Science
ISSN
0169-4332
e-ISSN
1873-5584
Volume of the periodical
605
Issue of the periodical within the volume
15 December 2022
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
nestrankovano
UT code for WoS article
000860475400004
EID of the result in the Scopus database
2-s2.0-85137046038