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Characterization of Ceramic Beads for the Removal of Organic Micropollutants from Wastewater and Prediction of Their Adsorption Properties by In Silico Quantitative Structure–Adsorption Relationship Modeling

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Abstract

This study shows that ceramic beads, which are often used as adsorbents in wastewater treatment, can adsorb a wide range of organic micropollutants in both ionic and non-ionic forms, and the adsorption properties can be characterized through experimental studies and theoretical modeling. Actually, since there is a myriad type of chemicals, there is a limit to experimentally investigating the adsorption properties of ceramic beads. Therefore, it is necessary to estimate the adsorption properties experimentally, while a prediction model for the adsorption relationship between ceramic beads and chemicals is developed. In this study, the adsorption properties of ceramic beads, as estimated by performing isotherms and fitting Langmuir and Freundlich models, were predicted using linear free energy relationship descriptors comprising in silico calculated descriptors. In addition, the Langmuir model derives maximum uptake (qm) and adsorption affinity (b), and the Freundlich model estimates equilibrium constant (KF), meaning maximum uptake, and Freundlich exponent (n), as an indicator of adsorption compatibility. The results demonstrated that ceramic beads can be considered a suitable type of adsorbent and have heterogeneous adsorptions, as confirmed by Freundlich fitting. In the modeling study, it was checked that the employed linear free energy relationship (LFER) model could not be used to predict the heterogeneous adsorption properties estimated by the Freundlich model, while it could predict the homogeneous properties estimated by the Langmuir model. The developed model could predict the qm in R2 of 0.70 with a standard error of 0.22 log units and the adsorption affinity (log b) in R2 of 0.71 with a standard error of 0.38 log units. These results will help predict the adsorption properties of unstudied micropollutants on ceramic beads.

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Acknowledgements

This research was supported by the Korean Government through NRF (RS-2023-00278351) grants and Chonnam National University (Grant number: 2021-2123).

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Authors and Affiliations

  1. Department of Integrative Food, Bioscience and Biotechnology, Chonnam National University, Yongbong-ro 77, Buk-gu, Gwangju, 61186, Republic of Korea

    Se-Ra Jin, Kwan-Yong Lee, Bo-Gyeon Cho, Se-Been Mun & Chul-Woong Cho

  2. Department of Bioenergy Science and Technology, Chonnam National University, Yongbong-ro 77, Buk-gu, Gwangju, 61186, Republic of Korea

    Chul-Woong Cho

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Jin, SR., Lee, KY., Cho, BG. et al. Characterization of Ceramic Beads for the Removal of Organic Micropollutants from Wastewater and Prediction of Their Adsorption Properties by In Silico Quantitative Structure–Adsorption Relationship Modeling. Korean J. Chem. Eng. (2024). https://doi.org/10.1007/s11814-023-00002-3

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