This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul

Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5- trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion (𝐶􀬶𝑂􀬶 􀬶􀬿) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional th

This study aims at evaluating the performance of MA students in the College of Education for Women in using the digital transformation and identifying the significant difference in performance evaluation according to the variable of academic qualification (Master or PHD). In order to achieve the aim of the research the researcher prepared a questionnaire of 20 items, and this happens after the researcher's getting acquaintance of the literature of previous studies related to the variable of the research. The apparent validity of the items was examined by exposing them to 10 juries specialized in education, psychology and evaluation and measurement. The stability of the items was examined via two methods, the test-repetition and half-divisio

In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan

Convection heat transfer in a horizontal channel provided with metal foam blocks of two numbers of pores per unit of length (10 and 40 PPI) and partially heated at a constant heat flux is experimentally investigated with air as the working fluid. A series of experiments have been carried out under steady state condition. The experimental investigations cover the Reynolds number range from 638 to 2168, heat fluxes varied from 453 to 4462 W/m², and Darcy number 1.77x10^-5, 3.95x10^-6. The measured data were collected and analyzed. Results show that the wall temperatures at each heated section are affected by the imposed heat flux variation, Darcy number, and Reynolds number variation. The var

The hydraulic behavior of the flow can be changed by using large-scale geometric roughness elements in open channels. This change can help in controlling erosions and sedimentations along the mainstream of the channel. Roughness elements can be large stone or concrete blocks placed at the channel's bed to impose more resistance in the bed. The geometry of the roughness elements, numbers used, and configuration are parameters that can affect the flow's hydraulic characteristics. In this paper, velocity distribution along the flume was theoretically investigated using a series of tests of T-shape roughness elements, fixed height, arranged in three different configurations, differ in the number of lines of roughness element

The main objective of this study is to examine the impact of moisture concrete of clayey soil on the concrete slabs placed directly over it. This experimental study presents the mechanical properties of the concrete slab when placed on different clayey soil moisture content ranging from 0% to the optimum moisture content of 35%. The tests were performed on soil concrete specimens of 25*30*50 mm exposed to sprayed water curing conditions for 28 days. Tests of compressive strength, ultrasonic pulse velocity, crack depth and crack width were investigated through this paper. An ejection relationship between compressive strength of concrete and water content in the soil was observed, with a 26% increase with water increasing from 0% to 35%. T