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 aim of this research is to solve a real problem in the Department of Economy and Investment in the Martyrs establishment, which is the selection of the optimal project through specific criteria by experts in the same department using a combined mathematical model for the two methods of analytic hierarchy process and goal programming, where a mathematical model for goal programming was built that takes into consideration the priorities of the goal criteria by the decision-maker to reach the best solution that meets all the objectives, whose importance was determined by the hierarchical analysis process. The most important result of this research is the selection of the second pro
... Show MoreAccurate predictive tools for VLE calculation are always needed. A new method is introduced for VLE calculation which is very simple to apply with very good results compared with previously used methods. It does not need any physical property except each binary system need tow constants only. Also, this method can be applied to calculate VLE data for any binary system at any polarity or from any group family. But the system binary should not confirm an azeotrope. This new method is expanding in application to cover a range of temperature. This expansion does not need anything except the application of the new proposed form with the system of two constants. This method with its development is applied to 56 binary mixtures with 1120 equili
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Abstract
The aim of the present work is to control of metal buried corrosion by alteration the media method. This method depended on the characteristics of each media. The corrosion rates in different media (soil, sand, porcelanite stone and gravel) for specimens of low carbon steel were measured by two methods weight loss method and polarization method, weight loss measured by buried specimens in these medias separately for 90 days. The polarization method includes preparing of specimen and salt solutions have electrical resistivity equivalent electrical resistivity of these media. The corrosion rate of two method results in (soil > sand> porcelainte stone> gravel). The lower corrosion rate happene
... Show MoreOrganic soil is problematic soils in geotechnical engineering due to its properties, as it is characterized by high compressibility and low bearing capacity. Therefore, several geotechnical techniques tried to stabilize and improve this soil type. In this study, sodium silicate was used to stabilize sand dune columns. The best sodium silicate concentration (9%) was used, and the stabilized sand dune columns were cured for seven days. The results for this soil were extracted using a numerical analysis program (Plaxis 3D, 2020).In the case of studying the effect of (L/D) (where ‘’L” and ‘’D’’ length and diameter of sand dune columns) of a single column of sand dunes stabilized with sodium silicate with a diff
... Show MoreIn this study, gold nanoparticles were synthesized in a single step biosynthetic method using aqueous leaves extract of thymus vulgaris L. It acts as a reducing and capping agent. The characterizations of nanoparticles were carried out using UV-Visible spectra, X-ray diffraction (XRD) and FTIR. The surface plasmon resonance of the as-prepared gold nanoparticles (GNPs) showed the surface plasmon resonance centered at 550[Formula: see text]nm. The XRD pattern showed that the strong four intense peaks indicated the crystalline nature and the face centered cubic structure of the gold nanoparticles. The average crystallite size of the AuNPs was 14.93[Formula: see text]nm. Field emission scanning electron microscope (FESEM) was used to s
... Show MoreIn present project, new Schiff base of 4, 4'- (((1E, 1'E)-1,4-.phenylenebis- (methane-ylylidene))-bis-(azane-ylylidene)) bis-(5-(4-chlorophenyl) -4H -1,2,4-triazole-3-thione) (L3) has been synthesized by condensation of 4-amino-5-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione with benzene-1,4-dicarboxaldehyde. The new asymmetrical Schiff base (L3) used as a ligand to synthesize a new complex with Co(II), Ni(II), Cu(II), Pd(II), and Pt(IV) metal ions by 1:2 (Metal: ligand) ratio. New ligand and their complexes have been exanimated and Confirmed by Fourier-transform infrared (FT-IR), Ultraviolet-visible (UV-visible), Proton nuclear magnetic resonance (1HNMR), carbon13 nuclear magnetic resonance (13CNMR), carbon-hydrogen nitrogen sulf
... Show MoreRare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as
... Show MoreRare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as
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