Molecular modelling of compounds used for corrosion inhibition studies: a review.

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.

Electrochemical and DFT Studies of the Pistacia Integerrima Gall Extract: An Eco-friendly Approach towards the Corrosion of Steel in Acidic Medium.

A novel application of the Pistacia integerrima gall extract as an environmentally friendly corrosion inhibitor is reported in this study. The major phytochemicals present in the gall extract, namely pistagremic acid, ß-sitosterol, pistiphloroglucinyl ether, pistaciaphenyl ester, naringenin, and 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, play key roles in its anticorrosive behavior on steel in aggressive media. Several approaches were used to study the corrosion prevention activity of steel in 1 M H2SO4, including weight loss analysis, scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and density functional theory (DFT). At 2000 mg L-1, the highest efficiency of 92.19% was observed in 1 M H2SO4. An SEM study was conducted to validate the surface coverage of the metal surface. DFT studies revealed several nucleophilic regions present in the phytochemicals of the inhibitor, which supported the favorable nucleophilicity. Corrosion studies have not been performed on this sample. Phytochemicals make it an effective corrosion inhibitor, and its extraction process utilizes distilled water, making it better than other inhibitors. It has been proven that the obtained values of ΔEInhDFT for pistiphloroglucinyl, pistaciaphenyl ether, and naringenin organic compounds were very low, confirming the high reactivity of these corrosion inhibitors. The order of the values of ΔEInhDFT is as follows: pistaciaphenyl ether > pistiphloroglucinyl ether > naringenin organic compound; this suggests that pistaciaphenyl ether is more reactive than the other compounds. In this study, P. integerrima gall extract emerges as a novel and highly effective corrosion resistance agent in 1 M H2SO4, chosen for its relevance to acid pickling and cleaning processes.

Integrating experimental and theoretical studies in the development of a novel alginate-based bio-composite for copper anticorrosion in 3.5 % NaCl environments.

The development of new coatings based on a biopolymer, epichlorohydrin-modified alginate, and alginate-epichlorohydrin-SrTiO3 nanocomposites incorporating SrTiO3 (STO) nanoparticles in the alginate (Alg) matrix (Alg-Ep-STO), has been addressed in this study. Various characterization techniques were employed to analyze the prepared compounds, including X-ray diffraction spectroscopy (XRD), Fourier-transform infrared spectroscopy (FTIR), as well as surface analysis methods such as Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDX). Furthermore, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarisation (PDP) methods were used to evaluate corrosion inhibition and protection durability. The results demonstrate that the incorporation of STO nanoparticles into the alginate matrix with epichlorohydrin significantly improved the metal's resistance to corrosion. The experimental findings received reinforcement from various computational methods, including density functional theory (DFT), Molecular Dynamics (MD) and Monte Carlo (MC) simulations, which were employed to investigate the interactions between the Alg-Ep-STO nanocomposite and the copper surface. The computational outcomes revealed that the Alg-Ep-STO nanocomposite exhibits robust adhesion to the copper surface, maintaining a flat orientation, with its alignment being notably influenced by the presence of STO nanoparticles.

Various synthesis and biological evaluation of some tri -tetra-substituted imidazoles derivatives: A review.

The imidazole nucleus represents a significant group of heterocyclic molecules with diverse significance in the modern world due to its exploration potential and various pharmacological applications. The relevance of imidazole and its derivatives has gained popularity in recent years, especially in the production of commercial drugs and the treatment of various conditions. The imidazole nucleus is present in many natural compounds and widely distributed in essential amino acids, such as l-histidine, whose derivatives exhibit powerful pharmacological properties. In this review, we delve into the historical timeline and development of synthetic pathways for tri- and tetra-substituted imidazoles used in the renowned Radziszewski reaction. Furthermore, we explore various bacteriological applications documented in the literature, as well as current advances in preclinical approaches to imidazole-based drug discovery. Tri- or tetra-substituted imidazole derivatives show strong potential for new synthesis methods, such as reflux or microwave, as well as various biological activities.

Electrochemical and DFT studies of Terminalia bellerica fruit extract as an eco-friendly inhibitor for the corrosion of steel.

It is well known that metal corrosion causes serious economy losses worldwide. One of the most effective ways to prevent corrosion is the continuous development of high-efficient and environment-friendly corrosion inhibitors. Among the widely used organic and inorganic corrosion inhibitors, plant extracts are top candidates due to their nontoxic nature. The present study reports a novel application of the methanolic extract of Terminalia bellerica fruits as an environment friendly corrosion inhibitor for steel in sulphuric acid medium. The phytochemicals of the extract, namely Ellagic, Gallic, and Malic acids, play a key role of the anti-corrosive behavior of the extract. The corrosion prevention activity was studied on the steel in 1 M H2SO4 using a variety of approaches including weight loss analysis (WL), scanning electron microscope (SEM), electrochemical impedance spectroscopy (EIS), density functional theory (DFT), natural bond orbital analysis (NBO), Fukui function and Monte Carlo simulations (MC). In 1 M H2SO4 solution, the maximum electrochemical inhibition efficiency of 91.79% was observed at 4000 mg/L concentration of the extract. The NBO analysis showed that the charge density of the double bonds and the oxygen atoms of carbonyl and hydroxyl groups of the phytochemicals lies on the top of the natural bond orbitals which promotes the anticorrosive properties of the investigated inhibitors. The surface coverage of steel was validated by SEM measurements. According to DFT studies, numerous nucleophilic regions were present in the active phytochemical constituents of the inhibitor, demonstrating their favorable nucleophilicity. The computed electronic structure of the phytochemicals revealed band gaps of 4.813, 5.444, and 7.562 eV for Ellagic, Gallic, and Malic acids respectively suggesting effective metal-inhibitor interactions. A good correlation between experimental and theoretical findings was addressed.

Green ß-cyclodextrin-based corrosion inhibitors: Recent developments, innovations and future opportunities.

ß-Cyclodextrin-based compounds are used to develop and innovate materials that protect against corrosion due to their sustainability, low cost, environmental friendliness, excellent water solubility and high inhibition efficiency. However, corrosion potentials of ß-CD-based compounds were not reviewed with the modern trends. The essence of the problem is that a deep understanding of the development and innovation of ß-CD-based compounds as corrosion inhibitors is very important in creating next-generation materials for corrosion protection. In this review, the fundamental behaviour, importance, developments and innovations of ß-CD modified with natural and synthetic polymers, ß-CD grafted with the organic compounds, ß-CD-based supramolecular (host-guest) systems with organic molecules, polymer ß-CD-based supramolecular (host-guest) systems, ß-CD-based graphene oxide materials, ß-CD-based nanoparticle materials and ß-CD-based nanocarriers as corrosion inhibitors for various metals were reviewed and discussed with recent research works as examples. In addition, the corrosion inhibition of ß-CD-based compounds for biocorrosion, microbial corrosion and biofouling was reviewed. It was found that (i) these compounds are sustainable, inexpensive, environmentally friendly, and highly water-soluble and have high inhibition efficiency; (ii) the molecular structure of ß-CD makes it an excellent molecular container for corrosion inhibitors compounds; (iii) the ß-CD is excellent core to develop the next generation of corrosion inhibitors. It is recommended that (i) ß-CD compounds would be synthesized by green methods, such as using biological sustainable catalysts and green solvents, green methods include irradiation or heating, energy-efficient microwave irradiation, mechanochemical mixing, solid-state reactions, hydrothermal reactions and multicomponent reactions; (ii) this review will be helpful in creating, enhancing and innovating the next green and efficient materials for future corrosion protection in high-impact industries.