Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were calculated. Based on previous researches, it is understood that the adsorption of dipeptides on the aforementioned moieties has a chemical nature. The protonation of configuration leads to an increase in the amount of energy of adsorption on the surface of metal among the inhibitors. Theoretically speaking, it is more likely for peptides to adsorb on the surface of iron, and this fact reveals that these moieties are highly effective in terms of inhibitive applications. According to the obtained findings, small peptides can be used as favorable “green” corrosion inhibitors.
The synthesis of ligands with N2S2 donor sets that include imine, an amide, thioether, thiolate moieties and their metal complexes were achieved. The new Schiff-base ligands; N-(2-((2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)amino)ethyl)-2-((2-mercaptoethyl)thio)-acetamide (H2L1) and N-(2-((2,4-di-p-tolyl-3-azabicyclo[3.3.1]nonan-9-ylidene)amino)ethyl)-2-((2-mercaptoethyl)thio) acetamide (H2L2) were obtained from the reaction of amine precursors with 1,4-dithian-2-one in the presence of triethylamine as a base in the CHCl3 medium. Complexes of the general formula K2<
New chelating ligand derived from triazole and its complexes with metal ions Rhodium, Platinum and Gold were synthesized. Through a copper (I)-catalyzed click reaction, the ligand produced 1,3-dipolar cycloaddition between 2,6-bis((prop-2-yn-1-yloxy) methyl) pyridine and 1-azidododecane. All structures of these new compounds were rigorously characterized in the solid state using spectroscopic techniques like: 1HNMR, 13CNMR, Uv-Vis, FTIR, metal and elemental analyses, magnetic susceptibility and conductivity measurements at room temperature, it was found that the ligand acts as a penta and tetradentate chelate through N3O2, N2O2, and the geometry of the new complexes are identified as octahedral for (Rh & Pt) complexes a
... Show MorePrecise forecasting of pore pressures is crucial for efficiently planning and drilling oil and gas wells. It reduces expenses and saves time while preventing drilling complications. Since direct measurement of pore pressure in wellbores is costly and time-intensive, the ability to estimate it using empirical or machine learning models is beneficial. The present study aims to predict pore pressure using artificial neural network. The building and testing of artificial neural network are based on the data from five oil fields and several formations. The artificial neural network model is built using a measured dataset consisting of 77 data points of Pore pressure obtained from the modular formation dynamics tester. The input variables
... Show MoreThe study aims to select suitable ornamental plant species that can survive relatively with high concentrations of acetaminophen and methylparaben in constructed wetlands. Alternanthera spp, Asparagus aethiopicus and Chlorophytum comosum are examined to withstand three initial concentrations, 20, 100 and 200 mg/L of acetaminophen and methylparaben. A total of 21 plastic pails with each 3 L capacity consisting of nine pails are used for each pharmaceutical and personal care products (PPCPs) compounds (acetaminophen and methylparaben) for three ornamental plants (Alternanthera spp, Asparagus aethiopicus and Chlorophytum comosum), with three pails as plant controls. The results reveales
... Show MoreToday, urban Stormwater management is one of the main concerns of municipalities and stakeholders. Drought and water scarcity made rainwater harvesting one of the main steps toward climate change adaptation. Due to the deterioration of the quality of urban runoff and the increase of impermeable urban land use, the treatment of urban runoff is essential. Best Management Practice (BMP) and Low Impact Development (LID) approaches are necessary to combat climate change consequences by improving the quantity and quality of water resources. The application of Bioswales along urban streets and roadways can reduce the stress on water resources, recharge groundwater and prevent groundwater pollution. While Sulaymaniyah City has a
... Show MoreSince its invention by the Ancient Romans and later developed during the mid-18th century, the concrete structure and finish, has been considered as the most powerful, practical, economic and constructional material that meets the building’s architectural and aesthetical requirements. By creating unique architectural forms, the pioneer architects used concrete widely to shape up their innovative designs and buildings.
The pre-mixed ultra-high performance concrete which manufactured by Lafarge.
The transparent concrete and cement that allow the light beams to pass through them, introduces remarkable well-lit architectural spaces within the same structural criteria. This product is a recyclable, sustainab
... Show More1-[4-(4-Acetyl-2-hydroxy-phenylazo)-phenyl]-ethanone (L1) and 1-[3-Hydroxy-4(4-nitro-phenylazo)-phenyl]-ethanone (L2) were readied by combination the diazonium salts of amines with 3-hydroxyacetophenone. (C.H.N) analyses, infrared spectra, UV–vis electronic absorption spectra, 1H and 13CNMR spectral mechanisms are use to identified of the ligands. Complexes of Ni+2 and Cu+2 were performed as well depicted. The formation of complexes has been identified by using atomic absorption of flame, elemental analysis, infrared spectra and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied obeyed the mole ratio and continuous contrast methods, Beer's law followed during a concent
... Show More1-[4-(2-Hydroxy-4, 6-dimethyl-phenylazo)-phenol]-ethanone (HL1) and 2-(4-methoxy-phenylazo)-3, 5- dimethyl-phenol (HL2) were produced by combination the diazonium salts of amines with 3, 5- dimethylphenol. The geometry of azo compounds was resolved on the basis of (C.H.N) analyses, 1H and 13CNMR, FT-IR and UV-Vis spectroscopic mechanisms. Complexes of La (III) and Rh (III) have been performed and depicted. The formation of complexes has been identified by using elemental analysis, FTIR and UV-Vis spectroscopic process as well, conductivity molar quantifications. Nature of complexes produced have been studied obeyed mole ratio and continuous alteration ways, Beer's law followed through a concentration scope (1×10-4 - 3×10-4 M). High molar
... Show More1-[4-(2-Hydroxy-4, 6-dimethyl-phenylazo)-phenol]-ethanone (HL1) and 2-(4-methoxy-phenylazo)-3, 5-dimethyl-phenol (HL2) were produced by combination the diazonium salts of amines with 3, 5-dimethylphenol. The geometry of azo compounds was resolved on the basis of (C.H.N) analyses, 1H and 13CNMR, FT-IR and UV-Vis spectroscopic mechanisms. Complexes of La (III) and Rh (III) have been performed and depicted. The formation of complexes has been identified by using elemental analysis, FT-IR and UV-Vis spectroscopic process as well, conductivity molar quantifications. Nature of complexes produced have been studied obeyed mole ratio and continuous alteration ways, Beer's law followed through a concentration scope (1×10-4 - 3×10-4 M). H
... Show MoreThis search includes the preparation of Schiff base ligand (SB) from condensation primary amine with vanillin. The new ligand was diagnosed by spectroscopic methods as Mass, NMR, CHN and FTIR. Ligand complexes were mixed from new (SB) and Anthranillic acid (A) with five metal (II) chlorides. The preparation and diagnosis were conducted by FTIR, CHN, UV-visible, molar conductivity, atomic absorption and magnetic moment. The octahedral geometrical shape of the complexes was proposed. The ligands and their new complexes were screened with two different types of bacteria.