Adsorption of the most common non-steroidal analgesics from aquatic environment on agricultural wastes-based activated carbons; experimental adsorption study supported by molecular modeling

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27710/22:10250318 RIV/61989100:27640/22:10250318

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption of the most common non-steroidal analgesics from aquatic environment on agricultural wastes-based activated carbons; experimental adsorption study supported by molecular modeling

Popis výsledku v původním jazyce

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 &gt; paracetamol &gt; 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 &lt; 1.2 nm, while smaller pores (&lt;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.

Název v anglickém jazyce

Adsorption of the most common non-steroidal analgesics from aquatic environment on agricultural wastes-based activated carbons; experimental adsorption study supported by molecular modeling

Popis výsledku anglicky

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 &gt; paracetamol &gt; 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 &lt; 1.2 nm, while smaller pores (&lt;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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10400 - Chemical sciences

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Applied Surface Science

ISSN

0169-4332

e-ISSN

1873-5584

Svazek periodika

605

Číslo periodika v rámci svazku

15 December 2022

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

nestrankovano

Kód UT WoS článku

000860475400004

EID výsledku v databázi Scopus

2-s2.0-85137046038