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. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.
University campuses in Iraq are substantial energy consumers, with consumption increasing significantly during periods of high temperatures, underscoring the necessity to enhance their energy performance. Energy simulation tools offer valuable insights into evaluating and improving the energy efficiency of buildings. This study focuses on simulating passive architectural design for three selected buildings at Al-Khwarizmi College of Engineering (AKCOE) to examine the effectiveness of their cooling systems. DesignBuilder software was employed, and climatic data for a year in Baghdad was collected to assess the influence of passive architectural strategies on the thermal performance of the targeted buildings. The simulations revealed that the
... Show MoreAbstract: Two different shapes of offset optical fiber was studied based on coreless fiber for refractive index (RI)/concentration (con.) measurement, and compare them. These shapes are U and S-shapes, both shapes structures were formed by one segment of coreless fiber (CF) was joined between two single mode (SMF) lead in /lead out with the same displacement (12.268µm) at both sides, the results shows the high sensitive was achieved in a novel S-shape equal 98.768nm/RIU, to our knowledge, no one has ever mentioned or experienced it, it’s the best shape rather than the U-shape which equal 85.628nm/RIU. In this research, it was proved that the offset form has a significant effect on the sensitivity of the sensor. Addi
... Show MoreA spectrophotometric study of Fe(III) mixed ligand complex has been
performed involving 1,4 phenylenediamine (A) and anthran i lic acid (B) ligand at 25°C and aconstant ionic strength of µ= 0.05M NaC I04• The optimum pH was found to be pH=4.l. The format ion rat io of the new complex is determined to be 2:1:4 of Fe(III):(A):(B). The molar absorptivity was determined to be :::::: 0.5 x I 04• Stepwise spectrum change of the complex formation is recorded by continuous flow system. Keywords: Mixed ligand
... Show MoreA series of new Bis-1,4-Butane -1,3,4 – Oxadizole derivatives [III a-j] were synthesized from adipic acid dihydrazide and different aromatic acids in the presence of phosphours oxychloide. There compounds were characterized by their IR, microanalysis, and mass spectral data. In vitro antimicrobial were synthesized. In vitro antimicrobial activity of these compounds against (Gram negative) and (Gram positive) were reported, some of these compounds prepared derivatives exhibited antimicrobial activity
The performance of the pavement in terms of vehicle safety and tire wear is affected by the friction behavior of the pavement. To highlight the main characteristics that affect the production of better friction resistance of the pavement surface in this work. The micro-texture and macro-texture of the asphalt surface of Baghdad Airport highway were studied using two methods: (sand patch method and the British pendulum test). The sand patch was examined by drawing sand grains of a specific volume, while the micro-texture was analyzed using a BPT under dry and wet surface conditions. All data obtained from the two examinations were analyzed and modelled statistically using SPSS 25 software. Results show that skid resistance of pavemen
... Show MoreBackground: Surface treatment of machined dental zirconia for enhancement of the adhesion to resin cement, using Er,Cr:YSGG Laser. Materials and Methods: Total number of 42 zirconia disc specimens (9 mm diameter, and 2 mm height) was sintered according to the manufacturer instruction. They are divided into six groups, each group of seven samples. Laser groups (Experiment parameters) were depend on laser total irradiation time, pulse duration, and power. Group (A): 20 sec., 60 µs pulse duration. Group (B): 30 sec., 60 µs pulse duration. Group (C): 40 sec., 60 µs pulse duration. Group (D): 20 sec., 700 µs pulse duration. Group (E): 30 sec., 700 µs pulse duration, with different powers used (1, 1
... Show MoreIncreasing hydrocarbon recovery from tight reservoirs is an essential goal of oil industry in the recent years. Building real dynamic simulation models and selecting and designing suitable development strategies for such reservoirs need basically to construct accurate structural static model construction. The uncertainties in building 3-D reservoir models are a real challenge for such micro to nano pore scale structure. Based on data from 24 wells distributed throughout the Sadi tight formation. An application of building a 3-D static model for a tight limestone oil reservoir in Iraq is presented in this study. The most common uncertainties confronted while building the model were illustrated. Such as accurate estimations of cut-off permeab
... Show MoreIncreasing hydrocarbon recovery from tight reservoirs is an essential goal of oil industry in the recent years. Building real dynamic simulation models and selecting and designing suitable development strategies for such reservoirs need basically to construct accurate structural static model construction. The uncertainties in building 3-D reservoir models are a real challenge for such micro to nano pore scale structure. Based on data from 24 wells distributed throughout the Sadi tight formation. An application of building a 3-D static model for a tight limestone oil reservoir in Iraq is presented in this study. The most common uncertainties confronted while building the model were illustrated. Such as accurate estimations of cut-off
... Show MoreTwo series of 1,n-alkylene glycol di [4{N(T-thiazolylazoÂ
nrethinyl)}2-metho y] phenyl ether and I ,n-alkylene glycol di[4{N(r-benzo-thiazolylazomethinyl)}2-methoxy]phenyl ether were synthesize-d via rea tions 2-aminothiazole and 2-aminobenzothiazole with dialdehyde • (which are synthesized from .reaction vanil.lin with
l ,n-dibromo or ehloro. alkane in the basic me'dia ) . &nb
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