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 electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The methodology employed was Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV for x=1-5 ,respectively. These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were compared with experimental measurements, specificall
... Show MoreShort Multi-Walled Carbon Nanotubes functionalized with OH group (MWCNTs-OH) were used to synthesize flexible MWCNTs networks. The MWCNTs suspension was synthesized using Benzoquinone (BQ) and N, N Dimethylformamide alcohol (DMF) in specific values and then deposited on filter paper by filtration from suspension (FFS) method. Polypyrrole (PPy) conductive polymer doped with metallic nanoparticles (MNPs) prepared using in-situ chemical polymerization method. To improve the properties of the MWCNTs networks, a coating layer of (PPy) conductive polymer, PPy:Ag nanoparticles, and PPy: Cu nanoparticles were applied to the network. The fabricated networks were characterized using an X-ray diffractometer (XRD), UV-Vis. spectrometer, and Ato
... Show MoreDue to the urgent need to develop technologies for continuous glucose monitoring in diabetes individuals, poten tial research has been applied by invoking the microwave tech niques. Therefore, this work presents a novel technique based on a single port microwave circuit, antenna structure, based on Metamaterial (MTM) transmission line defected patch for sensing the blood glucose level in noninvasive process. For that, the proposed antenna is invoked to measure the blood glu cose through the field leakages penetrated to the human blood through the skin. The proposed sensor is constructed from a closed loop connected to an interdigital capacitor to magnify the electric field fringing at the patch center. The proposed an tenna sensor i
... Show MoreBackground. The presence of black triangles around the dental implant-supported prosthesis and the failure to construct adequate papillae around them bothers dental implantologists. Peri-implant surgical soft tissue management will improve esthetics, function, and implant survival. Aim. To compare the effects of rolled and nonrolled U-shaped flaps combined with a temporary crown in enhancing the soft tissue around dental implants. Materials and Methods. Forty patients were included in this study; all patients were operated on by the same maxillofacial surgeon at Al-Iraq specialized dental clinics from January 2019 to January 2020. Patients were divided randomly into two groups: group A: at the second stage of implant surgery, a U-sh
... Show MoreThe negotiation phase is gaining great importance in investment loans due to the magnitude of the amounts awarded and the need to obtain adequate lending guarantees and the development of better conditions, and this requires that negotiating policy with fixed principles that balance between meeting the demands of customers and maintain market share and achieve profits and avoid defaults and losses the bank, and so I have touched Find the concept of investment loans and procedures for granting and the concept of the negotiation process for the granting of loans. The practical side to ensure the preparation of examination form consists of questions commensurate with the methodology developed by the researchers, were directed to the officia
... Show MoreOil recovery could be impacted by the relation between vertical permeability (Kv) and horizontal permeability (Kh) (Kv/Kh). 4816 plugs that have been getting hold of 18 wells of Mishrif formation in the West Qurna oilfield were used. Kv/Kh data provided some scatter, but the mean is ~1. Kv/Kh =1 was used for the Petrel model before upscaling according to the heterogeneity of each layer.
Kv/Kh values for Mishrif Formation in West Qurna Oilfield are 0.8 for relatively homogeneous, 0.4 for heterogeneous rock, and 0.1 for cap rocks (CRII).
Eclipse TM was used for reservoir simulation. PVT and SCAL data e
... Show MoreAs the reservoir conditions are in continuous changing during its life, well production rateand its performance will change and it needs to re-model according to the current situationsand to keep the production rate as high as possible.Well productivity is affected by changing in reservoir pressure, water cut, tubing size andwellhead pressure. For electrical submersible pump (ESP), it will also affected by numberof stages and operating frequency.In general, the production rate increases when reservoir pressure increases and/or water cutdecreases. Also the flow rate increase when tubing size increases and/or wellhead pressuredecreases. For ESP well, production rate increases when number of stages is increasedand/or pump frequency is
... Show MoreDue to increased consumption of resources, especially energy it was necessary to find alternatives characterized by the same quality as well as being of less expensive, and most important of these alternatives are characterized by waste and the fact that humancannot stop consumption. So we have consideredwaste as an alternative and cheap economic resources and by using environmental index the MIP (input materials per unit ,unit / service) is based on the grounds that the product is not the end of itselfit is a product to meet the need of a product or service, awarded a resource input and output within the five basic elements are the raw materials is ecological, Raw materials ecological, water, air and soil erosion for a
... Show MoreIn this research, a new 1, 3, 4-Thiadiazole derivatives have been synthesized by many heterocyclic reactions. Starting from (2, 5 – dimercapto -1, 3, 4-Thiadiazole) a variety of derivatives have been synthesis. Compound (1) was synthesized by the reaction of hydrazine hydrate with carbon disulphide in absolute ethanol. The compound (1) was reacted with 1, 2-dibromoethane in presence of alkali ethanol to give the compound (2). The compound (3) was formed from the reaction of compound (2) with hydrazine hydrate. Schiff base (4) was obtained by reacting of compound (3) with the compound (p-hydroxybenzaldehyde) in absolute ethanol. A variety of phenolic Schiff base (Methylolic, Etheric, and Epoxy) derivatives have been synthesized. Methylol
... Show MoreIn this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group ð¶2ð‘£where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule fromð·3ℎto ð¶2ð‘£, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm
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