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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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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.

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Pharmaceutical Negative Results
The diagnostic value of Paraoxonase (PON 1) enzyme activity in the diagnosis of knee joint osteoarthritis: case control study
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Publication Date
Sun Sep 06 2009
Journal Name
Baghdad Science Journal
A Study of the Nutritional Behavior and Body Mass Indexes for Students of Age (17-25) Years In Baghdad, Iraq.
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The aim of this study was to assess the nutritional status for samples at the age of 17-15 years. These samples were taken from secondary schools and universities in Baghdad area, 123 of them were male and 261 were female. Data on weight, height and body mass index (BMI) were determined in each individual. Smaller sample of 215 individuals (male and female) from the original sample was taken in order to record their nutritional behavior and daily food intake during the 24 hours prior to the visit through personal meeting using special questionnaire. The results showed that the weight and the height were within the range of the people of neighboring Arab countries, who are in the same age. Beside 44.4- 55.95% of these samples were within t

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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
A Study of Some Physical Properties for Binary System of Cyclohexane with n-decane and 1-pentanol at Different Temperatures
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mixtures of cyclohexane + n-decane and cyclohexane + 1-pentanol have been measured at 298.15, 308.15, 318.15, and 328.15 K over the whole mole fraction range. From these results, excess molar volumes, VE , have been calculated and fitted to the Flory equations. The VE values are negative and positive over the whole mole fraction range and at all temperatures. The excess refractive indices nE and excess viscosities ?E have been calculated from experimental refractive indices and viscosity measurements at different temperature and fitted to the mixing rules equations and Heric – Coursey equation respectively to predict theoretical refractive indices, we found good agreement between them for binary mixtures in this study. The variation of th

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Publication Date
Thu Jan 11 2018
Journal Name
Al-khwarizmi Engineering Journal
Control on a 2-D Wing Flutter Using an Adaptive Nonlinear Neural Controller
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An adaptive nonlinear neural controller to reduce the nonlinear flutter in 2-D wing is proposed in the paper. The nonlinearities in the system come from the quasi steady aerodynamic model and torsional spring in pitch direction. Time domain simulations are used to examine the dynamic aero elastic instabilities of the system (e.g. the onset of flutter and limit cycle oscillation, LCO). The structure of the controller consists of two models :the modified Elman neural network (MENN) and the feed forward multi-layer Perceptron (MLP). The MENN model is trained with off-line and on-line stages to guarantee that the outputs of the model accurately represent the plunge and pitch motion of the wing and this neural model acts as the identifier. Th

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Publication Date
Wed Dec 30 2015
Journal Name
Al-kindy College Medical Journal
Association between glycaemic control and serum lipid profile in type 2 diabetic patients: Glycatedhaemoglobin as a dual biomarker
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Background: Patients with type 2 diabetes have an increased prevalence of lipid abnormalities, contributing to their high risk of cardiovascular diseases (CVD).Glycated hemoglobin (HbA1c) is a routinely used marker for long-term glycemic control. In accordance with its function as an indicator for the mean blood glucose level, HbA1c predicts the risk for the development of diabetic complications in diabetic patients[2].Apart from classical risk factors like dyslipidemia, HbA1c has now been regarded as an independent risk factor for (CVD) in subjects with or without diabetes.Objective The aim of this study was to find out association between glycaemic control (HbA1c as a marker) and serum lipid profile in type 2 diabetic patients.Methods

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of The College Of Basic Education
Beta-2-Microglobulin as a Biomarker in Iraqi Female Patients with Autoimmune Thyroid and Renal Autoimmune Thyroid Diseases
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The present study was performed on 80 female subjects between (30-60) years, who attended the Specialized Center for Endocrinology and Diabetes during the period from April to July; 2011. The subjects were divided into 3 groups : controls , non diabetic autoimmune thyroid patients , and non diabetic autoimmune thyroid patient with renal diseases as complication The results showed a significant increase in serum T 3 T4 levels in hyperthyroidism patients, and significant decrease in serum T3,T4 levels in hypothyroidism patients ,while a significant difference in serum TSH levels in hyperthyroidism and hypothyroidism patients when compared to control group The results show also a significant increase in serum antibodies to thyroid peroxidas

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Publication Date
Sat Sep 23 2023
Journal Name
Journal Of Cardiovascular And Thoracic Research
Plasminogen activator urokinase receptor as a diagnostic and prognostic biomarker in type 2 diabetic patients with cardiovascular disease
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Introduction: Cardiovascular diseases are the main cause of death among type 2 diabetic patients. Higher levels of plasminogen activator urokinase receptor have been found to predict morbidity and mortality across acute and chronic diseases in the common populace. This study aims to explore the role of serum plasminogen activator urokinase receptor levels as a cardiometabolic risk factor among type 2 diabetic Iraqi patients. Methods: Seventy type 2 diabetic patients (40 male and 30 female) (mean age: 46.20±7.56 years) participated in this study; 35 patients were with cardiovascular disease and 35 were without cardiovascular disease; their ages range was 40-55 years. In addition, 30 individuals who apparently healthy were selected a

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Publication Date
Mon Apr 14 2014
Journal Name
Elsevier Procedia Economics And Finance
Economic Growth and Foreign Direct Investment Inflows: The Case of Qatar
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Recently, Qatar, a well-known oil production country, has been convinced as a successful case in attracting foreign direct investment (FDI) as a smaller economy. This paper aims to investigate how FDI inflows affect Qatar’s business cycles. Time series data was selected from 1990 to 2010 as available. The VAR Impulse Responses and the Granger Causality test were mainly employed by using Eviews. The derived result shows that the FDI inflows and the economic growth in Qatar interact with each other in a relatively long term.

Publication Date
Thu Sep 01 2022
Journal Name
Brazilian Journal Of Chemical Engineering
A computational study on the potential application of Ca12O12 cluster for sensing of fungicide molecule
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Density functional theory calculations are employed to investigate the impact of edifenphos molecule on the reactivity and electronic sensitivity of pure calcium oxide (CaO) nanocluster. The strong adsorption of edifenphos molecule on CaO nanocluster occurs by the sulfur head of the adsorbate, and the amount of the energy of this adsorption is around − 84.40 kcal/mol. The adsorption of edifenphos molecules results in a decrease in the values of Eg of CaO from 4.67 to 3.56 eV, as well as an increase in the electrical conductance. Moreover, the work function of CaO nanocluster is significantly affected, which changes the current of the field emission electron. Eventually, the recovery time is calculated around 99 ms at ambient temperature f

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Study a concentration of Uranium for samples of soil from Falluja City using PM-355
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In this study a concentration of uranium was measured for twenty two samples of soil distributed in many regions (algolan, almoalmeen, alaskary and nasal streets) from Falluja Cityin AL-Anbar Governorate in addition to other region (alandlos street) as a back ground on the Falluja City that there is no military operations happened on it. The uranium concentrations in soil samples measured by using fission tracks registration in (PM-355) track detector that caused by the bombardment of (U) with thermal neutrons from (241Am-Be) neutron source that has flux of (5×103n cm-2 s-1). The concentrations values were calculated by a comparison with standard samples. The results shows that the uranium concentrations algolan street varies from(1.

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