Preferred Language
Articles
/
3RYqFIcBVTCNdQwCKzTN
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
...Show More Authors

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.

Scopus Clarivate Crossref
View Publication
Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Pryparation, characterization and biological activity of new derivatives of 2-biphenyl-3-aminomethylimidazo(1,2-a)pyrimidine
...Show More Authors

New Fourteen compounds were synthesized in four steps. The first step included synthesis of 2-biphenyl fused ring of imidazo(1,2- a)pyrimidine from the reaction of 2-aminopyrimidine and biphenyl phenacyl bromide . The second step was introduced aldehyde group from the reaction of 2-biphenyl fused rings of imidazo(1,2-a)pyrimidine with POCl3 in presence of DMF and CHCl3. 3-Carbaladehyde derivatives of fused imidazo/pyrimidine was reacted with different aromatic amines to afford new Schiff bases. These new 3- imines derivatives was reduced by using sodiumborohydride to yield another new 3-aminomethyl-2-biphenyl imidazo (1,2-a)pyrimidine derivatives in moderate yield .Some new prepared compounds were identified by melting point, FT- IR , 13C-

... Show More
Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
The substitutions of Strontium by yttrium and their effects on Bi<sub>2</sub>Sr<sub>2</sub>-<sub>x</sub>Y<sub>x</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>10</sub>+<sub>δ</sub> superconducting compound
...Show More Authors
Abstract<p>Superconducting compound Bi<sub>2</sub>Sr2-<sub>x</sub>Y<sub>x</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>10+δ</sub> were Synthesized by method of solid state reaction, at 1033 K for 160 hours temperature of the sintering at normal atmospheric pressure where substitutions Yttrium oxide with Strontium. When Y2O3 concentration (0.0, 0.1, 0.2, 0.3, 0.4 and 0.5). All specimens of Bi<sub>2</sub>Sr<sub>2</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>10+δ</sub> superconducting compounds were examined. The resistivity of electrical was checked by the four point probe technique, It was found th</p> ... Show More
View Publication
Scopus (6)
Crossref (6)
Scopus Crossref
Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Formulating a strategy for the Northern Oil Company(Case Study)
...Show More Authors

                  The research aims to present a proposed strategy for the North Oil Company, and the proposed strategy took into account the surrounding environmental conditions and adopted in its formulation on the basis and scientific steps that are comprehensive and realistic, as it covered the main activities of the company (production and exploration activities, refining and refining activities, export and transport of oil, research and development activity, financial activity, information technology, human resources) and the (David) model has been adopted in the environmental analysis of the factors that have been diagnosed according to a

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sat Nov 08 2025
Journal Name
Journal Of Economics And Administrative Sciences
Formulating a strategy for the Northern Oil Company(Case Study)
...Show More Authors

يهدف البحث الى تقديم استراتيجية مقترحة لشركة نفط الشمال ، وأخذت الاستراتيجية المقترحة بنظر الاعتبار الظروف البيئية المحيطة واعتمدت في صياغتها على اسس وخطوات علمية تتسم بالشمولية والواقعية ، اذ انها غطت الانشطة الرئيسية في الشركة (نشاط الانتاج والاستكشاف , نشاط التكرير والتصفية , التصدير ونقل النفط , نشاط البحث والتطوير , النشاط المالي , تقنية المعلومات , الموارد البشرية ) وقد اعتمد نموذج (David) في التحليل البيئي

... Show More
View Publication Preview PDF
Publication Date
Sat Apr 01 2017
Journal Name
Journal Of Alloys And Compounds
Structural and optical characteristics of pre- and post-annealed sol-gel derived CoCu-oxide coatings
...Show More Authors

Sol-gel derived CuCo-oxide coatings as solar selective surfaces, synthesized onto aluminium substrates at various annealing temperatures, are analysed by correlating their structural, chemical bonding states, and surface morphological topographies. As the annealing progressed, all the coatings displayed a Cu0.56Co2.44O4 (ICSD 78-2175) phase with preferential orientation along (400) reflection plane. Rietveld refinement of X-ray diffraction (XRD) data indicate that residual stress and microstrains developed around the coating surfaces are reduced resulting in mechanically stable thin films. Enhancement of the crystallite size and preferred orientation of the surface were confirmed via XRD, field emission scanning electron microscopy (FESEM),

... Show More
View Publication
Scopus (17)
Crossref (16)
Scopus Clarivate Crossref
Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
An Experimental Study of the Server-based Unfairness Solutions for the Cross-Protocol Scenario of Adaptive Streaming over HTTP/3 and HTTP/2
...Show More Authors

Since the introduction of the HTTP/3, research has focused on evaluating its influences on the existing adaptive streaming over HTTP (HAS). Among these research, due to irrelevant transport protocols, the cross-protocol unfairness between the HAS over HTTP/3 (HAS/3) and HAS over HTTP/2 (HAS/2) has caught considerable attention. It has been found that the HAS/3 clients tend to request higher bitrates than the HAS/2 clients because the transport QUIC obtains higher bandwidth for its HAS/3 clients than the TCP for its HAS/2 clients. As the problem originates from the transport layer, it is likely that the server-based unfairness solutions can help the clients overcome such a problem. Therefore, in this paper, an experimental study of the se

... Show More
View Publication Preview PDF
Scopus Clarivate Crossref
Publication Date
Sat Feb 01 2020
Journal Name
Optik
Composition effects on formation energies, electronic and vibrational properties of ZnCdS wurtzoid molecules: A DFT study
...Show More Authors

View Publication
Scopus (8)
Crossref (7)
Scopus Clarivate Crossref
Publication Date
Fri Dec 29 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterization of 1, 3-Oxazepine and Benz [1, 2-e][1, 3] Oxazepine-4, 7-Diones
...Show More Authors

N-Benzylidene m-nitrobenzeneamines (Schiff bases) were prepared by condensation of m-nitroaniline with aromatic aldehydes. These Schiff bases were found to react with maleic anhydride to give 2-Aryl-3-(m-nitrophenyl)-2, 3-dihydro [1, 3] oxazepine–4, 7–diones and with phthalic anhydride to give 2-Aryl-3–(m-nitrophenyl)–2, 3–dihydrobenz|| 1, 2-e|||| 1, 3] oxazepine–4, 7-diones which were reacted with pyrrolidine to give the anilide–pyrrolidides of maleic acid and phthalic acid.

Publication Date
Thu May 17 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis, Characterization and Study of Biological Activity of Some New Schiff Bases, 1, 3-Oxazepine and Tetrazole Derived from 2, 2 di thiophenyl Acetic Acid
...Show More Authors

In this study new derivatives of Schiff bases 5-8, 1, 3-oxazepine 9-16 and tetrazoles 17-19 have been synthesized from the new starting material 1 which has synthesized the reaction of one mole of dichloro acetic acid and two moles of thiophenol, the esters 2-3 were synthesized from the reaction of compound 1 with methanol or ethanol respectively in the presence of H2SO4 as catalyst then 2, 2-dithiophenylaceto Hydrazide 4 were synthesized from the reaction of 2 or 3 with hydrazine hydrate 80%, Schiff bases 5-8 were synthesized from the reaction of 4 with appropriate aldehyde or ketone. Treatment of Schiff bases with maleic and phathalic anhydride in dry benzene to give 1, 3-oxazepen derivatives 9-16 and with sodium azide in tetrahydrofuran

... Show More
Publication Date
Sat Dec 01 2012
Journal Name
Asian Journal Of Chemistry
Microwave assisted synthesis of new heterocyclic compounds: 1, 2, 3-triazoles and tetrazoles and study of their biological activity
...Show More Authors

The work includes synthesis of 1,2,3-triazoles via click conditions and using the microwave irradiation starting from two synthesized azides: 2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl azide (5) and perfluorobutylethyl azide (10) and different terminal alkynes. It also includes microwave enhanced synthesis of tetrazoles via the reaction of two synthesized azides i.e., perfluorobutylethyl azide (10) and 1,5-diazidopentane (13) with benzoyl cyanide. Most of the prepared compounds have been characterized by: TLC, FT-IR, 1H NMR, 13C NMR, LC-MS and microelemental analysis