This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.
Prepared zeolite type A was used for theremoval of cesium ions from aqueous solution. The experimental data were analyzed by Langmuir, Freundlich isotherms. Various parameters, such as contact time, zeolite weight, pH, and initial concentration, were studied. The results indicated that the highest removal efficiency was95.53% at (2h time, 0.04 g weight, and pH=6.8). The results also showed that the Freundlic model fits well with the experimental results and is better than the Langmuir model.
The 3D electro-Fenton technique is, due to its high efficiency, one of the technologies suggested to eliminate organic pollutants in wastewater. The type of particle electrode used in the 3D electro-Fenton process is one of the most crucial variables because of its effect on the formation of reactive species and the source of iron ions. The electrolytic cell in the current study consisted of graphite as an anode, carbon fiber (CF) modified with graphene as a cathode, and iron foam particles as a third electrode. A response surface methodology (RSM) approach was used to optimize the 3D electro-Fenton process. The RSM results revealed that the quadratic model has a high R2 of 99.05 %. At 4 g L-1 iron foam particles, time of 5 h, and
... Show MoreThe various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and
... Show MoreIn this research, the Iraqi flagpole at Baghdad University, which is the longest in Baghdad, with a height of 75m, was monitored. According to the importance of this structure, the calculation of the displacement (vertical deviation) in the structure was monitored using the Total Station device, where several observations were taken at different times for two years the monitoring started from November 2016 until May 2017, at a rate of four observations for one year. The observation was processed using the least square method, and the fitting of circles, and then the data was processed. The deviation was calculated using the Matlab program to calculate the values of corrections, where
The first flow injection spectrophotometric method is characterized by its speed and sensitivity which have been developed for the determination of promethazine-HCl in pure and pharmaceutical preparation. It is based on the in situ detection of colored cationic radicals formed via oxidation of the drug with sodium persulphate to pinkish-red species and the same species was determined by using homemade Ayah 3SX3-3D solar flow injection photometer. Optimum conditions were obtained by using the high intensive green light emitted diode as a source. Linear dynamic range for the absorbance versus promethazine-HCl concentration was 0-7 mmol.L-1, with the correlation coefficient (r) was 0.9904 while the percentage linearity (r2%) was 98.09%. the L.
... Show MoreIn the present study, a powder mixture of elements Ti and Ni was mechanically alloyed in a high energy ball mill. Microstructure of the nanosized amorphous milled product in different stages of milling has been characterized by X- ray diffraction, scanning electron microscopy and differential thermal analysis. We found that time of mechanical alloying is more significant to convert all crystalline structure to the amorphous phase. Nanocrystalline phase was achieved as a result of the mechanical alloying process. The results also indicates that the phase transformation and the grain size occurs in these alloys are controlled by ball milling time
The (NiTsPc) thin films operating by vacuum evaporation technique are high recital and good desirable for number of applications, were dumped on glass substrates at room temperature with (200±20nm) thickness and doped with Al at different percentage (0.01,0.03) besides annealing the sample with 200˚C for 1 hours . The stimuluses of aluminum dopant percentage on characterization of the dropped (Ni Ts Pc) thin films were studied through X-ray diffraction in addition from the attained results, were all the films have polycrystalline in nature, as well the fallouts of XRD aimed at film illustrations polycrystalline, depending on the Al ratio doping, the results, SEM exposed the surface is regularly homogeneous. Utilizing first-ideolog
... Show MorePure cadmium oxide films (CdO) and doped with zinc were prepared at different atomic ratios using a pulsed laser deposition technique using an ND-YAG laser from the targets of the pressed powder capsules. X-ray diffraction measurements showed a cubic-shaped of CdO structure. Another phase appeared, especially in high percentages of zinc, corresponding to the hexagonal structure of zinc. The degree of crystallinity, as well as the crystal size, increased with the increase of the zinc ratio for the used targets. The atomic force microscopy measurements showed that increasing the dopant percentage leads to an increase in the size of the nanoparticles, the particle size distribution was irregular and wide, in addition, to increase the surfac
... Show MoreThis paper is concerned with introducing and studying the o-space by using out degree system (resp. i-space by using in degree system) which are the core concept in this paper. In addition, the m-lower approximations, the m-upper approximations and ospace and i-space. Furthermore, we introduce near supraopen (near supraclosed) d. g.'s. Finally, the supra-lower approximation, supraupper approximation, supra-accuracy are defined and some of its properties are investigated.