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    Application of pyrrolidinomethylcalix[4]arene coated silica adsorbent for the removal of Chicago sky blue 6B dye from water samples: Equilibrium and computational modelling studies
    (Taylor & Francis Ltd, 2021) Junejo, Ranjhan; Jalbani, Nida Shams; Kaya, Savas; Erkan, Sultan; Ebenso, Eno E.
    In this study, silica surface has been coated using pyrrolidinomethylcalix[4]arene through the chemical modification of silanol groups. The pyrrolidinomethylcalix[4]arene-coated silica (PCS) adsorbent was characterized using the Fourier transform infrared and scanning electron microscopic technique. The adsorptive removal efficiency of PCS adsorbent was checked through batch studies with various effective parameters such adsorbent dose, pH, and temperature. During experiments, it has been observed that maximum adsorption was achieved in acidic to neutral pH and 25 mg.L-1 of PCS dose, while the kinetic models demonstrates that the pseudo 2nd order equation was the best fit (R-2 0.99). The thermodynamic experiments described that the reaction is exothermic and spontaneous. Furthermore, equilibrium models were applied on experimental data and it has been noticed that the equilibrium data was best-fitted with Langmuir isotherm model (R-2 0.99). The DFT analysis of dye molecule is helpful to examine the chemical interaction sites of absorbent and adsorbent using B3LYP/LANL2DZ/6-311++G (d,p) level using G09W software.
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    Molecular modelling of compounds used for corrosion inhibition studies: a review
    (Royal Soc Chemistry, 2021) Ebenso, Eno E.; Verma, Chandrabhan; Olasunkanmi, Lukman O.; Akpan, Ekemini D.; Verma, Dakeshwar Kumar; Lgaz, Hassane; Guo, Lei
    Molecular modelling of organic compounds using computational software has emerged as a powerful approach for theoretical determination of the corrosion inhibition potential of organic compounds. Some of the common techniques involved in the theoretical studies of corrosion inhibition potential and mechanisms include density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, and artificial neural network (ANN) and quantitative structure-activity relationship (QSAR) modeling. Using computational modelling, the chemical reactivity and corrosion inhibition activities of organic compounds can be explained. The modelling can be regarded as a time-saving and eco-friendly approach for screening organic compounds for corrosion inhibition potential before their wet laboratory synthesis would be carried out. Another advantage of computational modelling is that molecular sites responsible for interactions with metallic surfaces (active sites or adsorption sites) and the orientation of organic compounds can be easily predicted. Using different theoretical descriptors/parameters, the inhibition effectiveness and nature of the metal-inhibitor interactions can also be predicted. The present review article is a collection of major advancements in the field of computational modelling for the design and testing of the corrosion inhibition effectiveness of organic corrosion inhibitors.
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    Natural corrosion inhibitors: Adsorption mechanism
    (De Gruyter, 2022) Dagdag, Omar; Haldhar, Rajesh; Kim, Seong-Cheol; Berdimurodov, Elyor; Ebenso, Eno E.; Kaya, Savas
    The motivation behind this chapter is to give an outline of the bibliographic insights expected to structure our segment. We examine modern green corrosion inhibitors and their restraint and adsorption systems. The corrosion repressing impacts of different plant extracts are additionally discussed utilizing weight loss (WL) and electrochemical techniques. Also, this chapter talks about surface investigation, including chemical examination. © 2022 Walter de Gruyter GmbH, Berlin/Boston. All rights reserved.
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    Role of electron transfer between bare electrode and benzoguanamine to fabricate an electrochemical sensor for drugs: Theoretical and electrochemical approach
    (Elsevier, 2024) Ganesh, Pattan-Siddappa; Elugoke, Saheed Eluwale; Kim, Sang-Youn; Kaya, Savas; Ebenso, Eno E.
    Herein, a poly(benzoguanamine) (BNZ) modified carbon paste electrode (CPE) was applied for the electroanalysis of paracetamol (PA) in PA tablet and human urine. Theoretical evaluation of the quantum chemical parameters of benzoguanamine (BZ) via density functional theory (DFT) calculations show that it is a reactive monomer with a tendency for back bond formation with the bare carbon paste electrode (BCPE). Scanning electron microscopy (SEM) images of BCPE and BNZ modified CPE (BNZ/CPE) show that the BNZ films were deposited on the bare electrode in layers. Results of the electrochemical characterization of these electrodes in 1 mM K4[Fe(CN)6] revealed that the BNZ/CPE has a higher electrocatalytic activity towards K4[Fe(CN)6] oxidation than BCPE. The limit of detection (LOD) of PA at the BNZ/CPE was estimated as 13.2 nM over a linear dynamic range (LDR) of 0.05-0.45 mu M. Also, the proposed sensor offered PA recoveries of 99.2-100.4 % and 98.4-100.8 % in PA tablet solution and human urine sample, respectively. The BNZ/CPE showed remarkable shelf-life by retaining 97.4 % of its initial current response after 21 days of application for PA electroanalysis at 7 days interval. Notably, this study is the first attempt at the application of the BNZ/CPE for PA electroanalysis.