Adsorption of 17 alpha-ethynyl estradiol and beta-estradiol on graphene oxide surface: An experimental and computational study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F18%3A43897510" target="_blank" >RIV/60076658:12310/18:43897510 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388971:_____/18:00496312

Výsledek na webu

<a href="https://reader.elsevier.com/reader/sd/pii/S0167732218320683?token=B60D68A11ED1948EAEBDAE09FB7C0337CD7109A0852B0C5325AF3F0160964B7547BA4E91369BCA5211DAE59CE33D0B55" target="_blank" >https://reader.elsevier.com/reader/sd/pii/S0167732218320683?token=B60D68A11ED1948EAEBDAE09FB7C0337CD7109A0852B0C5325AF3F0160964B7547BA4E91369BCA5211DAE59CE33D0B55</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2018.08.013" target="_blank" >10.1016/j.molliq.2018.08.013</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption of 17 alpha-ethynyl estradiol and beta-estradiol on graphene oxide surface: An experimental and computational study

Popis výsledku v původním jazyce

Adsorption of endocrine disrupting chemicals (EDCs) such as 17 alpha-ethynyl estradiol and beta-estradiol on sp(2) hybridized graphene oxide (GO) sheets as an efficient adsorbent was carried out. The effect of different experimental parameters such as the concentration of adsorbent and adsorbate as well as pH of the medium were investigated. It was observed that both 17 alpha-ethynyl estradiol and beta-estradiol molecules interact with the aromatic skeleton of graphene oxide ring by hydrogen bonding and electrostatic interactions between the oxygen containing functional groups of GO and -OH groups of micropollutant molecules in addition to pi-pi interactions between the pi-electrons of graphene oxide and the aromatic rings of the micropollutant molecules. It was found that the adsorption was facilitated in acidic medium and maximum adsorption efficiency of GO was found to be 98.46% and 97.19% for 17 alpha-ethynyl estradiol and beta-estradiol, respectively at pH 3 within 50 min. Classical molecular dynamics (MD) simulations were performed to analyze the adsorption process in the molecular level to support the experimental findings. The results obtained from the computational study show good agreement with the experimental findings. (C) 2018 Published by Elsevier B.V.

Název v anglickém jazyce

Adsorption of 17 alpha-ethynyl estradiol and beta-estradiol on graphene oxide surface: An experimental and computational study

Popis výsledku anglicky

Adsorption of endocrine disrupting chemicals (EDCs) such as 17 alpha-ethynyl estradiol and beta-estradiol on sp(2) hybridized graphene oxide (GO) sheets as an efficient adsorbent was carried out. The effect of different experimental parameters such as the concentration of adsorbent and adsorbate as well as pH of the medium were investigated. It was observed that both 17 alpha-ethynyl estradiol and beta-estradiol molecules interact with the aromatic skeleton of graphene oxide ring by hydrogen bonding and electrostatic interactions between the oxygen containing functional groups of GO and -OH groups of micropollutant molecules in addition to pi-pi interactions between the pi-electrons of graphene oxide and the aromatic rings of the micropollutant molecules. It was found that the adsorption was facilitated in acidic medium and maximum adsorption efficiency of GO was found to be 98.46% and 97.19% for 17 alpha-ethynyl estradiol and beta-estradiol, respectively at pH 3 within 50 min. Classical molecular dynamics (MD) simulations were performed to analyze the adsorption process in the molecular level to support the experimental findings. The results obtained from the computational study show good agreement with the experimental findings. (C) 2018 Published by Elsevier B.V.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LM2015055" target="_blank" >LM2015055: Centrum pro systémovou biologii</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Svazek periodika

269

Číslo periodika v rámci svazku

NOV 1 2018

Stát vydavatele periodika

BE - Belgické království

Počet stran výsledku

9

Strana od-do

160-168

Kód UT WoS článku

000447482500018

EID výsledku v databázi Scopus

2-s2.0-85051378959