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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
Fri Mar 31 2017
Journal Name
Journal Of Engineering
Comparative Study between Nanofiltration and Reverse Osmosis Membranes for the Removal of Heavy Metals from Electroplating Wastewater
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The present work aimed to study the efficiency of nanofiltration (NF) and reverseosmosis (RO) process for water recovery from electroplating wastewater and study the factors affecting the performance of two membrane processes. Nanofiltration and reverse osmosismembranes are made from polyamide as spiral wound module. The inorganic materials ZnCl 2 CuCl2 .2H2O, NiCl.2.6H2O and CrCl3.6H2O were used as feed solutions. The operating parametersstudied were: operating time, feed concentrations for heavy metal ions, operating pressure, feed flow rate, feed temperature and feed pH. The experimental results showed, the permeateconcentration increased and water flux decreased with increase in time from 0 to 70 min. Thepermeate concentrations incre

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Publication Date
Tue Aug 01 2017
Journal Name
Catalysis Science & Technology
Decomposition of selected chlorinated volatile organic compounds by ceria (CeO 2)
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Chlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via mo

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Publication Date
Fri Mar 15 2019
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of 2 different techniques in second stage implant surgery
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Background: Dental implant is one of the most important options for teeth replacement. In two stage implant surgery, a few options could be used for uncovering implants, scalpel and laser are both considered as effective methods for this purpose. The Aim of the study: To compare soft tissue laser and scalpel for exposing implant in 2nd stage surgery in terms of the need for anesthesia, duration of procedure and pain level assessment at day 1 and day 7 post operatively using visual analogue scale . Materials and methods: Ten patients who received bilateral implants participated after healing period completed, gingival depth over each implant was recorded and then implant(s) were exposed by either scalpel or laser with determination for th

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Publication Date
Mon Jan 16 2023
Journal Name
Iraqi National Journal Of Nursing Specialties
Type 2 Diabetic Patients’ Knowledge Regarding Preventive Measures of Diabetic Foot
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Objective: Assess type 2 diabetic patients’ knowledge regarding preventive measures of diabetic foot. Find out the relationship between of type 2 diabetic patients’ knowledge regarding preventive measures of diabetic foot with certain sociodemographic characteristics

Methodology: A descriptive study was carried out from (2nd January 2022 to 26th March 2022).  A non –probability (purposive) sample of (60) adult patients who are diagnosed with type2 diabetes mellitus these patients have met the study criteria which was selected from Imam AL-Hussein Medical-City. The study instrument consist of two section: (Demographic Information Sheet, and Foot Care Outcome Expectation

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Publication Date
Fri Jun 24 2022
Journal Name
Iraqi Journal Of Science
The Role of Toll Like Receptor -2 in Hepatitis B Infection
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Hepatitis B virus (HBV) infection is a global public health problem. It is estimated that there are 240 million HBV carriers in the world, of whom roughly 600,000 die annually from HBV-related liver disease. A total of 150 individuals were included in this study, 130 individuals of them had hepatitis B infection (patients group); HBs-Ag was detected in their sera by enzyme linked immunosorbent assay (ELISA) technique and was confirmed by real time PCR analysis to detect the viral genetic material, the others were control. Most of HBV patients in this study were located within 20-40 years group with a percentage of 47.7% and within the 40-60 years group with a percentage of 38.5%. Acute infection was confirmed by detection of anti-HBc IgM

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Engineering
Performance of 2- Link Robot by utilizing Adaptive Sliding Mode Controller
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The Sliding Mode Control (SMC) has been among powerful control techniques increasingly. Much attention is paid to both theoretical and practical aspects of disciplines due to their distinctive characteristics such as insensitivity to bounded matched uncertainties, reduction of the order of sliding equations of motion, decoupling mechanical systems design. In the current study, two-link robot performance in the Classical SMC is enhanced via Adaptive Sliding Mode Controller (ASMC) despite uncertainty, external disturbance, and coulomb friction. The key idea is abstracted as follows: switching gains are depressed to the low allowable values, resulting in decreased chattering motion and control's efforts of the two-link robo

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Publication Date
Fri Sep 25 2020
Journal Name
International Journal Of Drug Delivery Technology
Investigate Retention Behavior of 2-deoxycytidine in Hydrophilic Interaction Liquid Chromatography
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A hydrophilic interaction chromatography has been investigated to separate 2-deoxycytidine chosen for nucleoside. A small molecule with specific features for human serum samples was 2-deoxycytidine tested. 2-deoxycytidine has been applied to self-made stationary hydrophilic phases (ZIC1 and ZIC5). The deoxycytidine (dCD) retention was investigated with varying concentrations of sodium acetate buffer, acetonitrile%, and pH. The results confirmed the hydrophilicity of 2-deoxycytidine. The exchanger retention mechanism was studied taking into account 2-deoxycytidine used for describing the interaction of hydrophilic and cation. For both ZIC1 and ZIC5 exchangers, we described and discussed the influence of chromatographic conditions (co

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Interdisciplinary Mathematics
On maps of Γ -period 2 on prime Γ- near-rings
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We present the concept of maps Γ- periodi2 on Γ -near-ring S. Our main goal is to research and explore the presence and mapping traits such as h Γ –hom anti-Γ –hom, Γ –α-derivations of Γ -periodi2 on Γ- near-rings.

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Publication Date
Fri May 15 2020
Journal Name
International Journal Of Research In Pharmaceutical Sciences
Urodynamic findings of bladder dysfunction in patients with Type 2 DM
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Bladder dysfunction is one of the most common complications of diabetes, even exceeding nephropathy or peripheral neuropathy. Diabetic cystopathyaffects patients in both sexes, and its prevalence increases over time with diabetes; our concern is to evaluate the urodynamic findings of bladder dysfunction in diabetic patients.A cross sectional study conducted at Ghazi Al-Hariri Surgical specialized hospital during the period from the firsts of January 2018 to the end of Mar 2019, in which 118 diabetic patients (71 female and 47 male) with lower urinary tract symptoms were enrolled in the current study. The mean age (62±13) years old, 37.3% of patients presented with urgency as the main type of dysfunction. Diabetic cystopathy were fo

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Publication Date
Tue Jan 17 2023
Journal Name
Karbala International Journal Of Modern Science
Biofunctionalization of polyetheretherketone implant material by bone-forming peptide-2 immobilization
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Polyetheretherketone (PEEK) has favorable biomechanical properties to be used as an implant material. Unfortunately, it is hydrophobic and does not promote cellular adhesion, which could result in poor integration with bone tissue. Bio-functionalization of PEEK surface with osteogenic peptides derived from bone extracellular matrix proteins is an exciting approach to encourage bone formation around the implant. In the current study, bone-forming peptide-2 was immobilized on PEEK surface using two different methods, using dopamine and a diglycidyl ether as conjugate compounds, respectively. Peptide quantification test revealed that the two strategies resulted in the most amount of peptides were attached with 0.5 mM concentration and no furth

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