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.
A new ligand [N- (1,5- dimethyl -3- oxo- 2 – phenyl - 2 ,3 – dihydro -1H- pyrazol -4- ylcarbamothioyl) acetamide] (AAD) was synthesized by reaction of acetyl isothiocyanate with 4-aminoantipyrine, The ligand was characterized by micro elemental analysis C.H.N.S., FT-IR ,UV-Vis and 1H-13CNMR spectra, some transition metals complex of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all prepared complexes were [M(AAD)2(H2O)2]Cl2 (M+2 = Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral.
اثناء تفاعل الديزنة تكونت صبغة أزو جديدة عن طريق تفاعل 3-امينوفينول مع 2,4,6-ثلاثي هيدروكسي اسيتوفينون . ثم تم تفاعل هذا الليكاند مع بعض ايونات العناصر الكروم والحديد الروديوم والروثينيوم بتكفؤهم الثلاثي والكوبلت الثنائي والموليبدينوم سداسي التكافؤ مكونة معقدات فلزية مختلفة بأشكال هندسية متعددة. تم ملاحظة تناسق مجموعة الازو مع ايونات العناصر من خلال ملاحظة ظهور حزم امتصاص الفلز مع النتروجين والاوكسجين ب
... Show MoreOnchocerciasis is an infection with cutaneous, ocular and systemic manifestations caused by the filarial nematode Onchocerca volvulus, which is transmitted by the bite of various species of the anthropophilic blood-sucking Simulium vectors (black flies). Onchocerciasis is endemic to the savannahs and rainforests of subequatorial Africa and in some countries of the Arabian Peninsula, notably Yemen and Oman, and in Central America, and the Amazon basin of South America. Onchocercomas, which can be defined as subcutaneous fibrous nodules containing adult worms, are among the variable clinical manifestations of this infestation; they are either superficial or deep and usually located over bony prominences. In this paper we report a case of an o
... Show MoreThe purpose of my thesis is to synthesis two new bidentate ligands which were used to prepare series of metal complexes by reacting the ligands with (M+2 = Mn, Co, Ni, Cu, Cd and Hg) Succinyl chloride was used as starting material to synthesis two bidentate ligands (L1) and (L2) by reaction it with 4-chloroaniline (L1) and (4-aminoacetophenone) (L2) in dichloromethane as a solvent, that are: (L1) = N1,N4-bis (4-chloro phenyl ) succinamide (L2) =N1,N4-bis(4-acetylphenyl)succinamide The new ligands were characterize by using spectroscopic study (Fourier-transform infrared spectroscopy (FT-IR), electronic spectra ( UV-Vis) ,nuclear magnetic resonance(1H,13C-NMR), Mass spectra
... Show MoreThe effect of different cutting fluids on surface roughness of brass alloy workpiece during turning operation was carried out in this research. This was performed with different cutting speed, while other cutting parameters had been regarded as constants(feeding rate , and depth of cut). Surface roughness of machined parts that will be tested by electronic surface roughness tester .The results show that the standard coolant gives the best values of surface roughness for fixed cutting speed ,followed by sun flower oil that has approximately the same effect, while the air stream as a coolant gave unsatisfied results for the evaluation of surface roughness.
In the other hand the best values of surface roughness were recorded for max
... Show MoreThis work aimed to design and testing of a computer program – based eyeQ improvement, photographic memory enhancement, and speed reading to match the reading speed 150 – 250 word per minute (WPM) with the mind ability of processing and eye snap shooting 5000WPM . The package designed based on Visual Basic 6. The efficiency of the designed program was tested on a 10 persons with different levels of education and ages and the results show an increase in their reading speed of approximately 25% in the first month of training with noticeable enhancement in the memory as well as an increase in the ability to read for longer time without feeling nerves or boring, a nonlinear continuously increase in reading speed is assured after the first mo
... Show MoreA dust storm in Iraq is a climatic phenomenon common in arid and semi-arid regions . The frequency of the occurrence has increased drastically in the last decade and it is increasing continuously .Baghdad city like the rest of Iraq is suffering from the significant increase in dust storms . In this research , the study of the phenomenon of dust storms for all types (Suspended dust , rising dust , dust storm) , and its relationship with some climate variables (Temperature , rainfall ,wind speed) .The statement of the impact of climate change on this phenomenon to Baghdad station for the period (1981 – 2012) . Time series has been addressing the phenomenon of storms and cli
... Show MoreAbstract
Value Added Tax (VAT) is one of the most important types of indirect taxes because of its advantages in achieving financial, economic and financial objectives. The introduction of VAT is part of the reform of the structure of the Lebanese public tax system aimed at reducing the fiscal deficit and resulting inflation, which still lacks a general consumption tax. There is also an urgent need to increase treasury revenues , Because of its broad tax base, as it imposes on the consumption of locally produced and imported goods, in addition to the role played by this tax in support of the local product &nbs
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