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.
The aim of this paper is to estimate the concentrations of some heavy metals in Mohammed AL-Qassim Highway in Baghdad city for different distances by using the polynomial interpolation method for functions passing from the data, which is proposed by using the MATLAB software. The sample soil in this paper was taken from the surface layer (0-25 cm depth) at the two sides of the road with four distances (1.5, 10, 25 and 60 m) in each side of the road. Using this method, we can find the concentrations of heavy metals in the soil at any depth and time without using the laboratory, so this method reduces the time, effort and costs of conducting laboratory analyzes.
Tin dioxide (SnO2) were mixed with (TiO2 and CuO) with concentration ratio (50, 60, 70, 80 and 90) wt% films deposited on single crystal Si and glass substrates at (523 K) by spray pyrolysis technique from aqueous solutions containing tin (II) dichloride Dihydrate (SnCl2, 2H2O), dehydrate copper chloride (CuCl2.2H2O) and Titanium(III) chloride (TiCl3) with molarities (0.2 M). The results of electrical properties and analysis of gas sensing properties of films are presented in this report. Hall measurement showed that films were n-type converted to p- type as titanium and copper oxide added at (50) % ratio. The D.C conductivity measurements referred that there are two mechanisms responsible about the conductivity, hence it possess two act
... Show MoreWith the development of modern mass media and the prevalence of use continues to both researchers and practitioners their efforts to understand how the media affect Hzha on both the individual and the institutions, society and culture as a whole, which means that the need to develop models and theories explain and predict the effects of the use of such means, therefore, the study of modern technologies of communication and information as an area of research has become mature to establish the intellectual base cohesive, but they are not mature enough, which calls for more research developments therefore become social networking sites online, (Facebook, and YouTube, and straining) known today as the new social media, which is witness
... Show MoreThe optimum design is characterized by structural concrete components that can sustain loads well beyond the yielding stage. This is often accomplished by a fulfilled ductility index, which is greatly influenced by the arrangement of the shear reinforcement. The current study investigates the impact of the shear reinforcement arrangement on the structural response of the deep beams using a variety of parameters, including the type of shear reinforcement, the number of lacing bars, and the lacing arrangement pattern. It was found that lacing reinforcement, as opposed to vertical stirrups, enhanced the overall structural response of deep beams, as evidenced by test results showing increases in ultimate loads, yielding, and cracking of
... Show MoreSensing insole systems are a promising technology for various applications in healthcare and sports. They can provide valuable information about the foot pressure distribution and gait patterns of different individuals. However, designing and implementing such systems poses several challenges, such as sensor selection, calibration, data processing, and interpretation. This paper proposes a sensing insole system that uses force-sensitive resistors (FSRs) to measure the pressure exerted by the foot on different regions of the insole. This system classifies four types of foot deformities: normal, flat, over-pronation, and excessive supination. The classification stage uses the differential values of pressure points as input for a feedforwar
... Show MoreRemoval of heavy metal ions such as, cadmium ion (Cd 2+) and lead ion (Pb 2+) from aqueous solution onto Eichhornia (water hyacinth) activated carbon (EAC) by physiochemical activation with potassium hydroxide (KOH) and carbon dioxide (CO2) as the activating agents were investigated. The Eichhornia activated carbon was characterized by Brunauer Emmett Teller (BET), Fourier Transform Infrared spectroscopy (FTIR), and Scanning Electron Microscopy (SEM) techniques. Whereas, the effect of adsorbent dosage, contact time of pH, and metal ion concentration on the adsorption process have been investigated using the batch process t
Objectives Bromelain is a potent proteolytic enzyme that has a unique functionality makes it valuable for various therapeutic purposes. This study aimed to develop three novel formulations based on bromelain to be used as chemomechanical caries removal agents. Methods The novel agents were prepared using different concentrations of bromelain (10–40 wt. %), with and without 0.1–0.3 wt. % chloramine T or 0.5–1.5 wt. % chlorhexidine (CHX). Based on the enzymatic activity test, three formulations were selected; 30 % bromelain (F1), 30 % bromelain-0.1 % chloramine (F2) and 30 % bromelain-1.5 % CHX (F3). The assessments included molecular docking, Fourier-transform infrared spectroscopy (FTIR), viscosity and pH measurements. The efficiency
... Show MoreIn this research, the effect of adding two different types of reinforcing particles was investigated, which included: nano-zirconia (nano-ZrO2) particles and micro-lignin particles that were added with different volume fractions of 0.5%, 1%, 1.5% and 2% on the mechanical properties of polymer composite materials. They were prepared in this research, as a complete prosthesis and partial denture base materials was prepared, by using cold cure poly methyl methacrylate (PMMA) resin matrix. The composite specimens in this research consist of two groups according to the types of reinforced particles, were prepared by using casting methods, type (Hand Lay-Up) method. The first group consists of PMMA resin reinforced by (nano-ZrO
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