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 Mannich base ligand was prepared by reacting the 2-chloro.-N-(5-mercapto-1, 3, 4-thiadazol -2-yl) acetamide and Piperidine in the presence (formaldehyde) (L) ligand. A series of ligand complexes were prepared from (L) with the metal ion Co (II), Ni (II), Cu (II), Pd (II), Pt (IV), and Au (III). Various spectroscopic techniques such as C.H.N.S, FTIR, UV-VIS, , 1HNMR, 13CNMR, Magnetic moment, and molar conductivity successfully characterize the obtained compounds. The M: L ratio was determined using the molar ratio method in solution. All prepared compounds' antibacterial and antifungal activity was studied against two types of bacteria and one type of fungi at a rate of 0.02M. The standard ΔH°
... Show MoreThe dangers of (Israel's) integration with Arab countries in the middle east region will threaten the Arab security structure dimension, which the latter makes the Arab regional system vulnerable for distortion due to its nominal and symbolic value which is far from the Arab self and questioning with its effectiveness in comparing with the real capabilities to Arab countries in achieving the common targets. So, how to assess the different problems that began to hit the structure of the Arab regional system? and how to pledge an allegiance after putting forward what is known as the American Deal of the Century for the administration of former US President Donald Trump for making another step toward normalization with (Israel)?. The reveal
... Show MoreSome metal ions (Mn
+2
, Fe
+2
,Co
+2
,Ni
+2
,Cu
+2
, Cd
+2
and Hg
+2
) complexes of N-acetyl
Tryptophan( AcetrpH) and (2, 2′-bipyridine) (2, 2′-Bipy)have been synthesized and then
characterized on the basis of their FT-IR, UV-Vis spectroscopy, magneticsuscptibity
conductivity measurements and atomic absorption;from the results obtained and the propsed
molecular structure for these complexes as octahedral geometry,the following general formula
has been given for the prepared complexes.
[M
+n
(Acetrp)2(2, 2′-Bipy)].
Where M= Mn
+2
, Fe
+2
,Co
+2
,Ni
+2
,Cu
+2
, Cd
+2
,Hg
+2
(Acetrp)
-=Ligand ion(N-acetyl
This research mainly aims to analyze local development strategy in Baghdad Governance, build the Strategic Model based on the study area's spatial interaction, and achieve the Trinity of Excellence based on the global model of excellence.
This research applied SWOT strategic analysis for the strengths and weaknesses of the internal environment and opportunities and threats of the external environment for the provincial council. In conclusion, the research specifies appropriate alternatives and choosing the best in line with the reality of the Baghdad Provincial Council. Also, the strategic goals in the national plan and the spatial interaction of the development goals,
... Show MoreA new ligand [ 2-chloro-N- (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro -1H-pyrazol- 4-ylcarbamothioyl)acetamide](L) was synthesized by reacting the Chloro acetyl isothiocyanate with 4-aminoantipyrine,The ligand was characterized by(C HNS) elemental microanalysis and the spectral measurements including Uv-Vis ,IR ,1H and13C NMR spectra, some transition metals complex of this ligand were prepared and characterized by Uv-Vis, FT-IR spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all prepared complexes were [M(L)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral.
This study investigates the impact of nonsurgical periodontal treatment (NSPT) on oral health-related quality of life (OHRQoL) in patients with periodontitis stages (S)2 and S3, and the factors associated with the prediction of patient-reported outcomes. Periodontitis patients (n = 68) with moderately deep periodontal pockets were recruited. Responses to the Oral Health Impact Profile (OHIP)-14 questionnaire and clinical parameters including plaque index, bleeding on probing (BOP), probing pocket depth (PPD), and clinical attachment loss (CAL) were recorded. All patients received supra- and subgingival professional mechanical plaque removal. All clinical parameters and questionnaire responses were recorded again 3 months after NSPT.
... Show MoreMany changes took place in a number of Arab countries, most of which ended with the change of the ruling leadership and a new coming. The same change brought about the hopes of the people to turn the page of the past into a democracy through which to overcome the grievances of previous years and achieve justice in all its aspects. The same new grievances have been added to that precedent and justice has not yet been achieved. Here we try to address the justice that is applied in the stages of change or transitional stages, which have been called, ie transitional justice, which has mechanisms and conditions of different application between countries, each of which the conditions applied in them and through a review of these mechanisms bet
... Show MoreThe aim of this research is to show the importance of the effective use
of the internet in academic libraries; to improve the services and to increase
the competence of librarians.
The research has given some recommendations to improve the quality
of services and the need for cooperative network among academic libraries.
Reliable estimation of critical parameters such as hydrocarbon pore volume, water saturation, and recovery factor are essential for accurate reserve assessment. The inherent uncertainties associated with these parameters encompass a reasonable range of estimated recoverable volumes for single accumulations or projects. Incorporating this uncertainty range allows for a comprehensive understanding of potential outcomes and associated risks. In this study, we focus on the oil field located in the northern part of Iraq and employ a Monte Carlo based petrophysical uncertainty modeling approach. This method systematically considers various sources of error and utilizes effective interpretation techniques. Leveraging the current state of a
... Show MoreIn a global context increasingly concerned with climate change, understanding the impact of economic growth on the environment is becoming crucial, especially for developing countries. Morocco has been committed to the United Nations Framework Convention on Climate Change (UNFCCC) to achieve the objectives set for reducing greenhouse gas (GHG) emissions by 13% by 2030, with 2010 as the reference year. Such a target could reach 32% by the same horizon under certain technical, financial and capacity building support conditions.
The main emitters of greenhouse gases (CH4 and CO2) are landfills because during the decomposition of solid waste CO2 is the most present gas pollutant is for this reason focuses this case study carried out in a