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Adsorption of 17 alpha-ethynyl estradiol and beta-estradiol on graphene oxide surface: An experimental and computational study
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SYSNO ASEP 0496312 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Adsorption of 17 alpha-ethynyl estradiol and beta-estradiol on graphene oxide surface: An experimental and computational study Author(s) Borthakur, P. (IN)
Boruah, P.K. (IN)
Das, M. R. (IN)
Kulik, Natalia (MBU-M) ORCID
Minofar, Babak (MBU-M) RID, ORCIDSource Title Journal of Molecular Liquids. - : Elsevier - ISSN 0167-7322
Roč. 269, NOV 1 (2018), s. 160-168Number of pages 7 s. Language eng - English Country NL - Netherlands Keywords Adsorption ; Graphene oxide ; 17 alpha-Ethynyl estradiol Subject RIV CE - Biochemistry OECD category Biochemistry and molecular biology R&D Projects LM2015055 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Institutional support MBU-M - RVO:61388971 UT WOS 000447482500018 DOI 10.1016/j.molliq.2018.08.013 Annotation 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. Workplace Institute of Microbiology Contact Eliška Spurná, eliska.spurna@biomed.cas.cz, Tel.: 241 062 231 Year of Publishing 2019
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