Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

Some azo compounds were prepared by coupling the diazonium salts of amines with 2,4-dimethylphenol The structure of azo compounds were determined on the basis of elemental analyses, 1HNMR, FT-IR and UV-Vis spectroscopic techniques. Complexes of nickel(II) and copper(II) have been synthesized and characterized. The composition of complexes has been established by using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectroscopic methods as well as conductivity magnetic susceptibility measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). High molar absorbtivity of the complex solutions were observ

الوصف The synthesis of 2 (N-phenyl dithio carboxamid) benzothiazol Ligand (L) from reaction of 2-Mercaptobenzothiozol with phenylisothiocyanate using ratio 1: 1. The ligand was characterized by elemental analysis (CHN),'H-NMR, IR and UV-Vis. The complexes with bivalent ions (Ni, Cu, Zn, Cd and Hg) have been prepared and characterized. The structural diagnosis was established using IR, UV–Visible spectro photometer, molar conductivity, atomic absorption and molar ratio with selected metal ions (Ni2+, Cu2+). The complexes of (Ni, Cu) gave octahedral structural while the complexes of (Zn, Cd, Hg) gave tetrahedral structural. The study of biological activity of the ligand (L) and its complexes (Ni, Cu, Hg) in two deferent concentration (

Transition metal complexes of Co(II), Ni(II), Cu(II), and Zn(II) with 2-(4-antipyrine azo)-4-nitroaniline derived from 4-aminoantipyrine and 4-nitroaniline were synthesized. Characterization of these compounds has been done on the basis of elemental analysis, electronic data, FT-IR, UV-Vis and 1HNMR, as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). High molar absorbtivity of the complex solutions were observed. From the analytical data, the stoichiometry of the complexes has been found to be 1:2 (metal:ligand). On the basis of physicochemical data octa

The atomic properties have been studied for He-like ions (He atom, Li+, Be2+ and B3+ions). These properties included, the atomic form factor f(S), electron density at the nucleus , nuclear magnetic shielding constant and diamagnetic susceptibility ,which are very important in the study of physical properties of the atoms and ions. For these purpose two types of the wave functions applied are used, the Hartree-Fock (HF) waves function (uncorrelated) and the Configuration interaction (CI) wave function (correlated). All the results and the behaviors obtained in this work have been discussed, interpreted and compared with those previously obtained.

This study focused on treatment of real wastewater rejected from leather industry in Al-Nahrawan city in Iraq by Electrocoagulation (EC) process followed by Reverse Osmosis (RO) process. The successive treatment was applied due to high concentration of Cr3+ ions (about 1600 ppm) rejected in wastewater of this industry and for applying EC with moderate power consumption and better results of produced water. In Electrocoagulation process (EC), the effect of NaCl concentration (1.5, 3 g/l), current density (C.D.) (15-25 mA/cm2), electrolysis time (1-2 h), and distance between electrodes (E.D.) (1-2 cm) were examined in a batch cell by implementing Taguchi experimental design. According to the results obtained from multiple regression and signa

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 ca

Intelligent or smart completion wells vary from conventional wells. They have downhole flow control devices like Inflow Control Devices (ICD) and Interval Control Valves (ICV) to enhance reservoir management and control, optimizing hydrocarbon output and recovery. However, to explain their adoption and increase their economic return, a high level of justification is necessary. Smart horizontal wells also necessitate optimizing the number of valves, nozzles, and compartment length. A three-dimensional geological model of the As reservoir in AG oil field was used to see the influence of these factors on cumulative oil production and NPV. After creating the dynamic model for the As reservoir using the program Petrel (2017.4), we

The objective of this study was to develop neural network algorithm, (Multilayer Perceptron), based correlations for the prediction overall volumetric mass-transfer coefficient (k_La), in slurry bubble column for gas-liquid-solid systems. The Multilayer Perceptron is a novel technique based on the feature generation approach using back propagation neural network. Measurements of overall volumetric mass transfer coefficient were made with the air - Water, air - Glycerin and air - Alcohol systems as the liquid phase in bubble column of 0.15 m diameter. For operation with gas velocity in the range 0-20 cm/sec, the overall volumetric mass transfer coefficient was found to decrease w