This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a

The study focuses on the causes of minaret tilting as well as possible solutions. The major aims of this study are to improve knowledge of historical tall structure stability and rehabilitation operations using the finite element approach to model the soil and minaret (PLAXIS 3D 2020), a platform for computational soil investigation and modeling. The numerical analysis aims to identify stresses, settlement, and deformation of the soil and minaret in various scenarios like Earthquakes, explosions, and winds. The simulation of the problem by the PLAXIS 3D revealed that the greatest lateral displacement computed at the Top Minaret is 5.5 cm, and the greatest vertical movement is calculated to be 3 cm. Seismic settlement is the effect of ear

In the present research synthesis and study of biological activity a series of new polymers modified of chitosan with compounds containing azo group. Beginning diazonium salt produced from 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine reacted with concentrated HCl acid and sodium nitrite. The coupling reaction between diazonium salt with substituted aromatic aldehyde to produce Azo derivatives )1-6(. Azo Schiff bases Chitosan )7-12( were synthesized by condensation of Chitosan with Azo derivatives )1-6( in ethanol with some drops of glacial acetic acid. The structural modifications of Chitosan ring (linked to a bioactive azo moiety) were expected to give new derivatives )7-12( with a diverse range of biological functions. These compounds' st

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

Solar distillers are a sustainable and simple solution for addressing water scarcity, but their limited productivity restricts their effectiveness. This work aimed to assess the thermal performance of a novel tracked, tilted, hexagonal tubular solar still (HTSS) of four-sectioned U-channel receiver. Two identical HTSSs were side-to-side tested in Baghdad-Iraq (33.3°N, 43.3°E) from June to September 2024. The thermal evaluation of single-axis tracking solar still, tilted at (5° to 15°) with the horizontal axis and charged with and without hydrogel beads for water depth of 60 mm. The still's thermal performance is assessed by analyzing heat transfer coefficients, energy and exergy efficiencies, as well as conducting cost and environment

This research included the preparation of 2-mercaptobenzoxazole (N1) by the reaction of ortho-aminophenol with carbon disulfide in an alcoholic potassium hydroxide solution. The 2-mercapto benzoxazole (N1) was then treated with hydrazine to obtain the 2-hydrazino benzoxazole (N2). A number of hydrazones (N3-N5) were prepared through the reaction of N2 with different benzaldehydes. The compound (N6) was also prepared whereby the ring closing of hydrazone (N3) using chloroacetylchloride, while the compound (N7) was prepared by treating 2-hydrazino benzoxazole with acetylacetone. When the compound (N1) was treated with formaldehyde, it afforded the compound (N8). Also, the N9 was obtained from the reaction of N1 with chloroacetic acid in th

Bones were recorded in the skeleton of some species of Iraqi turtle Mauremys rivulata; the objectives of this study came in light of current conditions, environmental developments, talents and techniques of biological studies taking place in the country, need for an anatomy guide in river turtles of Iraqi species, to identify all kinds of similarities and differences with their preaching, this work or study has become written in response to those modern needs. It is designed to be one of the resources for those interested in biological studies, beginners or professionals, and veterinarians, distinguishing them from marine and global species. Turtles were dissected in the laboratories of the Research Center and Museum of Natural Hist

The problem of the paper focused on the role of the learning organization in the crisis management strategy, and the extent of the actual interest in both the learning organization and the crisis management and aimed at diagnosing and analyzing that and surrounding questions. The Statistical Package for the Social Sciences (SPSS) program was used to calculate the results and the correlation coefficient between the two main variables. The methodology was descriptive and analytical. The case study was followed by a questionnaire that was distributed to a sample of 31 teachers. The paper adopted a seven-dimensional model of systemic thinking that encourages questioning, empowerment, provision of advanced technologies, and strategic lea

Reliable estimation of critical parameters such as hydrocarbon pore volume, water saturation, and recovery factor are essential for accurate reserve assessment. The inherent uncertainties associated with these parameters encompass a reasonable range of estimated recoverable volumes for single accumulations or projects. Incorporating this uncertainty range allows for a comprehensive understanding of potential outcomes and associated risks. In this study, we focus on the oil field located in the northern part of Iraq and employ a Monte Carlo based petrophysical uncertainty modeling approach. This method systematically considers various sources of error and utilizes effective interpretation techniques. Leveraging the current state of a