Destiny functional theory (DFT) calculations are undertaken in order to scrutinize the electrochemical and calcium (Ca) storage characteristics of a graphyne-like aluminum nitride monolayer (G-AlNyen) as an electrode material for Ca-ion batteries (CIBs). The results show that the change in internal energy as well as the cell voltage values for the CIB with the G-AlNyen anode are comparable to others with two-dimensional 2D nano-materials. It is shown that Ca is adsorbed primarily onto the center of a hexagonal and triangular ring of G-AlNyen with absorption energies of −2.06 and −0.42 eV. After increasing the concentration of Ca atoms on G-AlNyen, the adsorption energy as well as the cell voltage decreases. Lower values of 0.15–0.32 e

Two Schiff bases, namely, 3-(benzylidene amino) -2-thioxo-6-methyl 2,5-dihydropyrimidine-4(3H)-one (LS])and 3-(benzylidene amino)-6-methyl pyrimidine 4(3H, 5H)-dione(LA)as chelating ligands), were used to prepare some complexes of Cr(III), La(III), and Ce(III)] ions. Standard physico-chemical procedures including metal analysis M%, element microanalysis (C.H.N.S) , magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identify Metal (III) complexes and  Schiff bases (LS) and (LA). According to findings, a [Cr(III) complex] showed six coordinated octahedral geometry, while [La(III), and Ce(III) complexes]were structured with coordination number seven.  Schiff's bases a

ABSTRACT. 4-Sulfosalicylic acid (SSA) was used as a ligand to prepare new triphenyltin and dimethyl-tin complexes by condensation with the corresponding organotin chloride salts. The complexes were identified by different techniques, such as infrared spectra (tin and proton), magnetic resonance, and elemental analyses. The 119Sn-NMR was studied to determine the prepared complexes' geometrical shape. Two methods examined the antioxidant activity of (SSA) and prepared complexes; Free radical scavenging activity (DPPH) and CUPRRAC methods. Tri and di-tin complexes gave high percentage inhibition than ligands with both methods due to tin moiety; the triphenyltin carboxylate complex was the best compared with the others. Also, antibacter

The study was carried out to determine the cytotoxic, antioxidant and gastro-protective effect of ethyl-4-[(3,5-di-tert-butyl-2-hydroxybenzylid ene)amino] benzoate (ETHAB) in rats.

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

 Abstract

Basra province is known for its logistic location for trading activity and oil industry. By geological point of view, Basra areas are believed to consist mainly of alternation of (clay, silty clay, clayey silt, silt and sand) type of soil. Any development of industry in this area should be affected by the occurrence of the clay soil. That is why the investigation to the soil is more than necessary. In this case, a vast testing program was carried out by the author to evaluate the various formations constituting the of some Basra soils. An attempt to characterize and discuss the nature, minerals, engineering behavior and field properties of soil samples extracted from more than one thousand and one

This research deals with the design and simulation of a solar power system consisting of a KC200GT solar panel, a closed loop boost converter and a three phase inverter by using Matlab / Simulink. The mathematical equations of the solar panel design are presented. The electrical characteristics of the panel are tested at the values ​​of 1000  for light radiation and 25 °C for temperature environment. The Proportional Integral (PI) controller is connected   as feedback with the Boost converter to obtain a stable output voltage by reducing the oscillations in the voltage to charge a battery connected to the output of the converter. Two methods (Particle Swarm Optimization (PSO) and Zeigler- Nichols) are used for tuning

In this paper, chip and powder copper are used as reinforcing phase in polyester matrix to form composites. Mechanical properties such as flexural strength and impact test of polymer reinforcement copper (powder and chip) were done, the maximum flexural strength for the polymer reinforcement with copper (powder and chip) are (85.13 Mpa) and (50.08 Mpa) respectively was obtained, while the maximum observation energy of the impact test for the polymer reinforcement with copper (powder and chip) are (0.85 J) and (0.4 J) respectively  

In this paper, the effect size measures was discussed, which are useful in many estimation processes for direct effect and its relation with indirect and total effects. In addition, an algorithm to calculate the suggested measure of effect size was suggested that represent the ratio of direct effect to the effect of the estimated parameter using the Regression equation of the dependent variable on the mediator variable without using the independent variable in the model. Where this an algorithm clear the possibility to use this regression equation in Mediation Analysis, where usually used the Mediator and independent variable together when the dependent variable regresses on them. Also this an algorithm to show how effect of the