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    An insight about the interaction of Aryl Benzothiazoles with mild steel surface in aqueous HCl solution
    (Elsevier, 2022) Sheetal; Sengupta, Sirsendu; Singh, Manjeet; Thakur, Sanjeeve; Pani, Balaram; Banerjee, Priyabrata; Kaya, Savas
    The arrival of organic moieties as corrosion inhibitors has expanded the research in the past few years which, as a result; involved different heteroatoms to be tested for their anti-corrosive potential. The presented research is focused on the synthesis of the aryl-substituted benzothiazoles namely 6-(4Chlorophenyl) benzo[d]thiazol-2-amine (CBTA), 6-(p-tolyl) benzo[d]thiazol-2-amine (TBTA), and 6-(4methoxyphenyl) benzo[d]thiazol-2-amine (MBTA), and investigation of their anti-corrosive behaviour on mild steel in 1 M HCl particularly. Here, gravimetric and electrochemical analyses have been employed to examine the tendency of benzothiazoles to safeguard mild steel. Corrosion impeding efficacies were found to follow a significant order; MBTA > TBTA > CBTA. Further, experimental analysis unveiled the effect of substituents on corrosion mitigating potential i.e., MBTA employed the ligation of methoxy group; an enhanced electron cloud thus providing a maximum shield. The addition of corrosion inhibitors in acidic solution brought an elevation in activation energy thus retarded the rate of corrosion. Surface analysis via atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS) confirmed the experimental results and attributed the presence of an adsorbed layer over mild steel surface thus providing protection from corrosion. Additionally, Quantum calculations such as density functional theory (DFT) and molecular dynamics (MD) provided an insight into the adsorption of inhibitors over mild steel at a molecular level.(c) 2022 Elsevier B.V. All rights reserved.
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    The effect of an N- heterocyclic compound on corrosion inhibition of J55 steel in sweet corrosive medium
    (ROYAL SOC CHEMISTRY, 2019) Singh, Ambrish; Ansari, K. R.; Quraishi, M. A.; Kaya, Savas; Banerjee, Priyabrata
    The corrosion inhibition behavior of a naphthoxazinone derivative 1-phenyl-1,2-dihydronaphtho[1,2-e][1,3]oxazin-3-one (PNO) on J55 steel in 3.5 wt% NaCl solution saturated with carbon dioxide was evaluated using weight loss, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization. The surface morphology on the metal sample was analyzed using scanning electron microscopy (SEM) and atomic force microscopy (AFM). The adsorption of PNO obeyed the Langmuir isotherm. The results of potentiodynamic polarization indicated that the PNO molecule behaved as a mixed type inhibitor by reducing both the anodic and the cathodic electrochemical reactions. The surface analysis showed that the metal surface is considerably smoother and with more uniform morphology in the presence of the inhibitor. DFT based quantum chemical calculations and molecular dynamic (MD) simulations supported the experimentally obtained results.
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    A novel lattice energy calculation technique for simple inorganic crystals
    (ELSEVIER SCIENCE BV, 2017) Kaya, Cemal; Kaya, Savas; Banerjee, Priyabrata
    In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.
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    Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches
    (ROYAL SOC CHEMISTRY, 2016) Kaya, Savas; Banerjee, Priyabrata; Saha, Sourav Kr.; Tuzun, Burak; Kaya, Cemal
    The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienyLcarbonyl)-benzotriazole (TBTA), 2-phosphonoacetic acid (PAA) and 4-phosphonobutyric acid (PBA) on the corrosion of aLuminum were investigated by quantum chemical calculations and by molecular dynamics simulations. Global reactivity descriptors such as E-HOMO, E-LUMO, HOMO-LUMO energy gap (Delta E), chemical hardness (eta), softness (sigma), electronegativity (chi), proton affinity (PA), eLectrophilicity (omega) and nucleophilicity (epsilon) have been calculated and discussed. The analysis of the adsorption behavior of these mentioned inhibitors on the Al (111) surface was investigated using molecular dynamics simulations. The binding energies on the Al (111) surface of the studied compounds followed the order: PBTA > TBTA > PBA > PAA. The results obtained in this study are compatible with experimental data and it is proposed that the above mentioned molecules can be successfully used to prevent the corrosion of aLuminum metal.