A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.
The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa
... Show MoreA great deal of attention has recently been given to the use of polyvinyl alcohol and its suitably modified derivatives as aqueous and coating phase corrosion inhibitors because of their polymeric nature, relatively high aqueous phase solubility, and biodegradable properties. The purpose of this study was to investigate the thermal stability and inhibition efficiency of modified polyvinyl alcohol/carboxymethyl cellulose. Gold or silver nanoparticles were used to accomplish this goal. In the current study, polyvinyl alcohol reacted with newly synthesized compounds [I-VI] in DMF to produce modifications of polyvinyl alcohol [VII-XII]. To create [XIII-XVIII], modified polyvinyl alcohol is blended with carboxymethyl cellulose. Then, ble
... Show MoreThe objectives of this paper was the development of a novel ligand, L, which was achieved in two stages: ligand is synthesised by reducing the result of the reaction between cyclohexane-1,2-diamine and 4-hydroxy-3,5-dimethoxycy clohexane-1-carbaldehyde, followed by the production of the 4,4’-((1E,1’E)-(1,2 phenylenebis(azanylylidene))bis(methanylylidene))bis(2,6-dimethoxyphenol) precursor (P). While studying corrosion inhibition (copper alloy) in acid solution by weight loss, compounds were characterised using 1H, 13CNMR (for ligand (L) and (P)), FT-IR and UV spectra, melting point, molar conductivity, %C, %H and %N, %M, and magnetic susceptibility. The complex’s octahedral structure is inferred from the bidentate coordination
... Show MoreThe behavior corrosion inhibition of aluminum alloy (Al6061) in acidic (0.1 M HCl) and saline (3.5% NaCl) solutions was investigated in the absence and the presence of expired diclofenac sodium drug (DSD) as a corrosion inhibitor. The influence of temperature and was studied using electrochemical techniques. In addition, scanning electron microscopy (SEM) was used to study the surface morphology. The results showed that DSD acted as a powerful inhibitor in acidic solutions, while a moderate influence was observed with saline one. Maximum inhibition efficiency was 99.99 and 83.32% in acidic and saline solutions at 150 ppm of DSD, respectively. Corrosion current density that obtained using electrochemical technique was increased with temperat
... Show MoreThis work introduces a newly synthesized triazole derivative, 5-([(2-furanyl)methyl]-thiomethyl)-4-(naphtha-2-yl)-3-hydroxyl-4H-1,2,4-triazole (FTNT), as an effective corrosion inhibitor for carbon steel A106 G/B in 0.1 M HCl solution. The structure of the novel derivative was confirmed by FTIR, 1 H NMR, and 13 C NMR spectra. Potentiodynamic polarization measurements reveal that FTNT markedly suppresses corrosion, with inhibition efficiency reaching 81.6% at 600 ppm. Thermodynamic analysis indicates spontaneous, physisorption/chemisorption-augmented adsorption of FTNT on the steel surface, best described by the Freundlich isotherm. Atomic force microscopy (AFM) surface examination demonstrated that a protective FTNT coating precipitated on
... Show MoreThe new ligand [N1,N4-bis((1H-benzo[d]Glyoxalin-2-yl)carbamothioyl)Butanedi amide] (NCB) derived from Butanedioyl diisothiocyanate with 2-aminobenz imidazole was used to prepare a chain of new metal complexes of Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Pd(II), Ag(I), Cd(II) by general formula [M(NCB)]Xn ,Where M= Cr(III), n=3, X=Cl; Mn(II), Co(II), Ni(II), Cu(II), Pd(II), Cd(II) ,n=2 , X=Cl; Ag(I), n=1, X=NO3. Characterized compounds on the basis of 1H, 13CNMR (for (NCB), FT-IR and U.V spectrum, melting point, molar conduct, %C, %H, %N and %S, the percentage of the metal in complexes %M, Magnetic susceptibility, thermal studies (TGA),while its corrosion inhibition for mild steel in Ca(OH)2 solution is studied by weight loss. These measureme
... Show MoreThis study investigates the corrosion inhibition performance of a newly synthesized quinazolinone derivative, AMQ, on mild steel in a hydrochloric acid medium. The inhibition efficiency was evaluated using potentiodynamic polarization at varying inhibitor concentrations (100–250 ppm) and temperatures (303– 333 K). The results showed that AMQ exhibited effective corrosion inhibition, with the highest efficiency of 74% observed at 250 ppm and 323 K. Density Functional Theory (DFT) calculations were conducted to study the electronic properties of AMQ and its adsorption behavior. The thermodynamic parameters, including activation energy, enthalpy, and Gibbs free energy, were calculated, indicating spontaneous adsorption of AMQ onto the meta
... Show MoreThis research includes the synthesis of some new N-Aroyl-N \ -Aryl thiourea derivatives namely: N-benzoyl-N \ -(p-aminophenyl) thiourea (STU1), N-benzoyl-N \ -(thiazole) thiourea (STU2), N-acetyl-N ` -(dibenzyl) thiourea (STU3). The series substituted thiourea derivatives were prepared from reaction of acids with thionyl chloride then treating the resulted with potassium thiocyanate to affored the corresponding N-Aroyl isothiocyanates which direct reaction with primary and secondary aryl amines, The purity of the synthesized compounds were checked by measuring the melting point and Thin Layer Chromatography (TLC) and their structure, were identified by spectral methods [FTIR,1H-NMR and 13C-NMR].These compounds were investigated as a
... Show MoreIn the current study, new derivatives were synthesized by reaction of N-hydroxyphthalimide with chloro acetyl chloride in the presence of Et3N as a base to form 1,3-dioxoisoindolin-2-yl 2-chloroacetate (B1), which in turn enters several reactions with different amines where it interacts with primary amines to give 1,3-dioxoisoindolin-2-yl acetate derivatives (B2-B4) in basic medium, in the same way it interacts with these amines but with adding KNCS to form thiourea derivatives (B5-B7). It also reacts with diamines to give bis(azanediyl) derivatives (compounds B8-B10). The prepared derivatives were diagnosed using infrared FTIR and 1HNMR,13CNMR for some derivatives. Compounds B4, B5 and B9 were measured as corrosion inhibitors the inhibitio
... Show MoreThe driving idea for the present work was to combine the effect of polyvinyl alcohol (PVA) as corrosion inhibitor with the distance between the anodic and cathodic elements of the galvanic cell, beside their area ratio, in scope of synergistic suppression of galvanic corrosion on Cu/Fe model couple, using weight loss method. The performance affecting galvanic corrosion process has been tested for three major factors affect the process:
1. Four PVA inhibitor concentrations were selected to be (0, 1000, 4000 and 7000 ppm) in simulated cooling water.
2. Two cathode: anode area ratios as 1:1 and 2.4:1.
3. Two distances apart cathode – anode as 3 and 7 cm.
Maximum corrosion inhibition achieved was 86% which indicates that increa