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.
Construction of artificial higher order protein complexes allows sampling of structural architectures and functional features not accessible by classical monomeric proteins. Here, we combine in silico modelling with expanded genetic code facilitated strain promoted azide-alkyne cycloaddition to construct artificial complexes that are structurally integrated protein dimers and demonstrate functional synergy. Using fluorescent proteins sfGFP and Venus as models, homodimers and heterodimers are constructed that switched ON once assembled and display enhanced spectral properties. Symmetrical crosslinks are found to be important for functional enhancement. The determined molecular structure of one artific
In this work, the fractional damped Burger's equation (FDBE) formula = 0,
This study investigates the improvement of Iraqi atmospheric gas oil characteristics which contains 1.402 wt. % sulfur content and 16.88 wt. % aromatic content supplied from Al-Dura Refinery by using hydrodesulfurization (HDS) process using Ti-Ni-Mo/γ-Al2O3 prepared catalyst in order to achieve low sulfur and aromatic saturation gas oil. Hydrodearomatization (HDA) occurs simultaneously with hydrodesulfurization (HDS) process. The effect of titanium on the conventional catalyst Ni-Mo/γ-Al2O3 was investigated by physical adsorption and catalytic activity test. Ti-Ni-Mo/γ-Al2O3 catalyst was prepared under vacuum impregnation condition to ensure efficient precipitation of metals within the carrier γ-Al2O3. The loading percentage of met
... Show MoreThe alteration in the hydrological regime in Iraq and the anthropogenic increasing effect on water quality of a lotic ecosystems needs to continuous monitoring. This work is done to assess the water quality of Tigris River within Baghdad City. Five sites were selected along the river and ten physicochemical parameters and Overall Index of Pollution (OIP) were applied to assess the water quality for the period between November 2020 and May 2021, the studied period were divided into dry and wet seasons. These parameters were water temperature, pH, dissolved oxygen (DO), biological oxygen demand (BOD), total hardness, alkalinity, turbidity, total phosphorus, total nitrogen, electrical co
In this paper, the ability of using corn leaves as low-cost natural biowaste adsorbent material for the removal of Indigo Carmen (IC) dye was studied. Batch mode system was used to study several parameters such as, contact time (4 days), concentration of dye (10-50) ppm, adsorbent dosage (0.05-0.25) gram, pH (2-12) and temperature (30-60) oC. The corn leaf was characterized by Fourier-transform infrared spectroscopy device before and after the adsorption process of the IC dye and scanning electron microscope device was used to find the morphology of the adsorbent material. The experimental data was imputing with several isotherms where it fits with Freundlich (R2 = 0.9
... Show MoreAbstract: Stars whose initial masses are between (0.89 - 8.0) M☉ go through an Asymptotic Giant Branch (AGB) phase at the end of their life. Which have been evolved from the main sequence phase through Asymptotic Giant Branch (AGB). The calculations were done by adopted Synthetic Model showed the following results: 1- Mass loss on the AGB phase consists of two phases for period (P <500) days and for (P>500) days; 2- the mass loss rate exponentially increases with the pulsation periods; 3- The expansion velocity VAGB for our stars are calculated according to the three assumptions; 4- the terminal velocity depends on several factors likes metallicity and luminosity. The calculations indicated that a super wind phase (S.W) developed on the A
... Show MoreZygapophyseal joints (or facet joints), are a plane synovial joint which located between the articular facet processes of the vertebral arch which is freely guided movable joints. Ten dried vertebrae were used for the lumbar region and taking (L4) as a sample to reveal stress pathways across the joints by using ANSYS program under different loading conditions which used Finite Elements Analysis model. Results obtained from the ANSYS program are important in understanding the boundary conditions for load analysis and the points of stress concentration which explained from the anatomical point of view and linked to muscle and ligament attachments. This model used as a computational tool to joint biomechanics and to prosthetic im
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