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.
In this work, electrochemical process was presented to polymerized eugenol on Gr.2 and Gr.5 titanium alloys before and after treated by Micro Arc Oxidation (MAO), where Gr.2 is commercial pure titanium and Gr.5 is Ti-6Al-4V dental alloys. The deposited layers were characterized by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The adhesion strength of polymeric thin-film was estimation by using pull-off adhesion test and the result was the adhesion strength of PE was (1.23 MPa) on Gr.2 before MAO and increase to (1.98 MPa) on Gr.2 after MAO treatment. The corrosion behavior of Gr.2 and Gr.5 alloy in artificial saliva environment at
... Show MoreOwing to their remarkable characteristics, refractory molybdenum nitride (MoN x )-based compounds have been deployed in a wide range of strategic industrial applications. This review reports the electronic and structural properties that render MoN x materials as potent catalytic surfaces for numerous chemical reactions and surveys the syntheses, procedures, and catalytic applications in pertinent industries such as the petroleum industry. In particular, hydrogenation, hydrodesulfurization, and hydrodeoxygenation are essential processes in the refinement of oil segments and their conversions into commodity fuels and platform chemicals. N-vacant sites over a catalyst’s surface are a significant driver of diverse chemical phenomena. Studies
... Show MoreRelation on a set is a simple mathematical model to which many real-life data can be connected. A binary relation on a set can always be represented by a digraph. Topology on a set can be generated by binary relations on the set . In this direction, the study will consider different classical categories of topological spaces whose topology is defined by the binary relations adjacency and reachability on the vertex set of a directed graph. This paper analyses some properties of these topologies and studies the properties of closure and interior of the vertex set of subgraphs of a digraph. Further, some applications of topology generated by digraphs in the study of biological systems are cited.
Owing to their remarkable characteristics, refractory molybdenum nitride (MoNx)-based compounds have been deployed in a wide range of strategic industrial applications. This review reports the electronic and structural properties that render MoNx materials as potent catalytic surfaces for numerous chemical reactions and surveys the syntheses, procedures, and catalytic applications in pertinent industries such as the petroleum industry. In particular, hydrogenation, hydrodesulfurization, and hydrodeoxygenation are essential processes in the refinement of oil segments and their conversions into commodity fuels and platform chemicals. N-vacant sites over a catalyst’s surface are a significant driver of diverse chemical phenomena. Studies on
... Show MoreIntroduction: Biocides are commonly used for disinfection in a variety of contexts. They are generally used to avoid infection by controlling biofilm on medical equipment. However, the literature lacks information on the effect of biocide on efflux pump gene expression. Objective: To determine the influence of biocide on biofilm development and efflux pump acrA and ramA gene expression. Methodology: The microtiter plate method was used to identify biofilm development in 80 isolates of K. pneumoniae. The minimal inhibitory concentrations (MIC) of three biocides (quaternary ammonium compound (QAC), chlorohexidine digluconate, and chloroxylenol) were estimated. The effect of QAC on the intensity and viability of biofilms was investigated as we
... Show MoreAn International Publisher for Academic and Scientific Journals The mucilage of white and black chia seeds were extracted and determining their contents of bioactive compounds such as tannins, glycosides, flavonoids, phenols, and studying their activity as anti-filamentary and anticancer. Results showed that tannins exist in white chia seeds with 35%while it is 38% in black seeds, flavonoids represent 0.98mg/ml in white chia seeds and 1.5 mg/ml for black seeds. Both kinds of seeds showed anti-filamentaryactivity, the inhibition ratio was 86.5% for white seeds and 97.3% for black seeds. Chia black seeds showed anticancer activity and the inhibition of the tumor muscle cell line ratio (GI%) was 34.8% at 50mg/ml concentration and 88.4%
... Show MoreThis research has presented a solution to the problem faced by alloys: the corrosion problem, by reducing corrosion and enhancing protection by using an inhibitor (Schiff base). The inhibitor (Schiff base) was synthesized by reacting of the substrates materials (4-dimethylaminobenzaldehyde and 4-aminoantipyrine). It was diagnosed by infrared technology IR, where the IR spectrum and through the visible beams proved that the Schiff base was well formed and with high purity. The corrosion behavior of carbon steel and stainless steel in a saline medium (artificial seawater 3.5%NaCl) before and after using the inhibitor at four temperatures: 20, 30, 40, and 50 C° was studied by using three electrodes potentiostat. The corrosion behavior
... Show MoreThis research has presented a solution to the problem faced by alloys: the corrosion problem, by reducing corrosion and enhancing protection by using an inhibitor (Schiff base). The inhibitor (Schiff base) was synthesized by reacting of the substrates materials (4-dimethylaminobenzaldehyde and 4-aminoantipyrine). It was diagnosed by infrared technology IR, where the IR spectrum and through the visible beams proved that the Schiff base was well formed and with high purity. The corrosion behavior of carbon steel and stainless steel in a saline medium (artificial seawater 3.5%NaCl) before and after using the inhibitor at four temperatures: 20, 30, 40, and 50 C° was studied by using thr
... Show MoreIn the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.