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    Anti-corrosion behavior of 2-((3-(2-morpholino ethylamino)-N3-((pyridine-2-yl)methyl)propylimino)methyl)pyridine and its reduced form on Carbon Steel in Hydrochloric Acid solution: Experimental and theoretical studies
    (Elsevier Science Sa, 2022) Rezaeivala, Majid; Karimi, Saeid; Tuzun, Burak; Sayin, Koray
    A comparative investigation of the corrosion inhibition of two ligands, 2-((3-(2-morpholinoethylamino)-N3((pyridine-2-yl)methyl) propylimino) methyl)pyridine (SB) and N1-(2-morpholinoethyl)-N1,N3-bis(pyridine-2ylmethyl)propane-1,3-diamine (RSB) for carbon steel in 1.0 M HCl has been carried out. The inhibitor effects on the corrosion behavior of the samples were determined at three different concentrations, 0.1, 1.0 and 2.0 mM. Electrochemical analyses, including corrosion potential and electrochemical impedance spectroscopy (EIS), were utilized to study the corrosion behavior of carbon steel in inhibitor-free and inhibitor-containing electrolytes. The corrosion potential results showed a gradual increment from-450 to-421 mV vs. Ag/AgCl, in the range of 0.2 -2.0 mM SB concentration. In addition, the corrosion potential of carbon steel in RSB containing solutions is in the range of-439 to-434 mV vs. Ag/AgCl, which results confirm that a higher concentration of SB promotes the inhibition efficiency of samples in 1.0 M HCl solution. The results showed that SB had better inhibition efficiency (around 82.1% at the concentration of 2.0 mM) than RSB. The SB inhibitor exhibited a Langmuir adsorption isotherm, while the adsorption of the RSB did not follow the Langmuir model. EIS studies demonstrated that the addition inhibitors decrease the capacitance of the double layer and increase the resistance of charge transfer. Anticorrosive properties of SB and RSB molecules are examined in detail by using Hartree-Fock (HF) method, Becke, 3-parameter, Lee-Yang-Parr (B3LyP) method, and M062X (highly parameterized, exchange correlation function) methods.
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    Experimental and computational investigation of 3,5-di-tert-butyl-2-(((3-((2-morpholinoethyl)(pyridin-2-ylmethyl) amino) propyl)imino) methyl)phenol and related reduced form as an inhibitor for C-steel
    (16.04.2022) Karimi, Saeid; Rezaeivala, Majid; Sayin, Koray; tüzün, burak
    The effect of new compounds containing morpholine moiety including: 3,5-di-tert-butyl-2-(((3-((2-morpholinoethyl)( pyridine-2-ylmethyl)amino)propyl)imino)methyl)phenol (L1) and its reduced form, 3,5-di-tert-butyl-2-(((3- ((2-morpholinoethyl)(pyridine-2-ylmethyl)amino)propyl)amino) methyl)phenol (L2) on the corrosion inhibiting of Csteel in 1.0 M HCl and 3.5 wt% NaCl was tested by experimental and computational techniques. The concentration of inhibitor varied in the range of 0.2–2.0 mM. The corrosion behavior of C-steel was investigated using electrochemical techniques, including open circuit potential (OCP), potentiodynamic polarization (Tafel), electrochemical impedance spectroscopy (EIS) and scanning electron microscopy (SEM) inhibitor-free and inhibitorcontaining solutions. From the Tafel diagram, the icorr of the C-steel electrode in the 1.0 M hydrochloric acid solution represents the highest value among the other inhibitor-containing solutions. The icorr for C-steel in L1 containing solution decreases gradually from 1.43 × 10 4 to 0.91 × 10 4 A/cm2, with the concentration of L1 increasing from 0.2 to 2.0 mM. Along with the increase of the L2 concentration from 0.2 to 2.0 mM, the icorr is reduced by about 41%. EIS studies demonstrated that the capacitance of the double layer increased by the addition of inhibitors and increasing the resistance of charge transfer, suggesting an improvement of the corrosion protection in inhibitor-containing acidic solution. SEM images confirmed the corrosion results in which inhibitor-containing solution protects the C-steel surface against the attack of species. The results showed that in all solutions containing equivalent concentrations of inhibitors, the reduced form of L1 had a better inhibition efficiency than the L1 inhibitor. Inhibitors, L1 and its reduced form exhibit Langmuir adsorption isotherm, in which monolayer adsorption of inhibitors is carried out on the C-steel electrode. The properties of the studied molecules to be corrosion inhibitors were examined with the Gaussian software program. The calculations of the molecules were made in different methods and basis sets.
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    Response Surface Methodology (RSM) Design to Optimize the Cathode of Li-Ions Batteries Recycling in Deep Eutectic Solvent and DFT Simulation
    (Korean Institute Chemical Engineers, 2024) Karimi, Saeid; Mafton-Azad, Leila; Behnajady, Bahram; Tuezuen, Burak
    In this study, the dissolution of a cathode of Li-ion batteries (CLIB) in a deep eutectic solvent (DES) composed of choline chloride (ChCl) and glucose (G) was investigated using the response surface methodology (RSM) experimental design. The temperature ranged from 45 to 105 degrees C, time from 2 to 26 h, agitation from 250 to 850 rpm, and DES/CLIB ratio from 20 to 100 g/g. According to the analysis of variance (ANOVA), temperature had the most significant impact on the dissolution of all elements (Ni, Co, Mn, and Li). In contrast, agitation had no significant effect on metal recovery. Under optimal conditions, including a temperature of 93 degrees C, a time of 20 h, an agitation of 550 rpm, and a DES/CLIB ratio of 80 g/g, the efficiencies of Ni, Co, Mn, and Li were 85.7%, 90.1%, 89.6%, and 93.2%, respectively, which matched well with the modeling results. This paper presents a comprehensive DFT investigation at the B3LYP/6-31G(d) level of theory on the behavior of transition metal cations in the presence of ChCl and G. Findings elucidate the preference of specific cations for particular ligands, the stability of complex formations, and the crucial role of ligands in electron transfer processes.