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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Tue Apr 01 2025
Journal Name
Materials Today Communications
Engineered Composition and Morphology: Unveiling 2D Bi₂(W₁₋ₓMox)O₆ Nanosheets for Enhanced Optical and Ionizing Protection Applications
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Publication Date
Thu May 24 2018
Journal Name
Aip Conference Proceedings
The study effect of weight fraction on thermal and electrical conductivity for unsaturated polyester composite alone and hybrid
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In this research prepared two composite materials , the first prepared from unsaturated polyester resin (UP) , which is a matrix , and aluminum oxide (Al2O3) , and the second prepared from unsaturated polyester resin and aluminum oxide and copper oxide (CuO) , the two composites materials (Alone and Hybrid) of percentage weight (5,10,15)% . All samples were prepared by hand layup process, and study the electrical and thermal conductivity. The results showed decrease electrical conductivity from (10 - 2.39) ×10-15 for (Up+ Al2O3) and from (10 - 2.06)×10-15 for (Up+ Al2O3+ CuO) .But increase thermal conductivity from( 0.17 - 0.505) for (Up+ Al2O3) and from (0.17 - 0.489) for (Up+ Al2O3+ CuO).

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Publication Date
Mon May 11 2020
Journal Name
Baghdad Science Journal
Acoustic and Thermal Insulation of Nanocomposites for Building Material: Improvement Of Sound And Thermal Insulation Properties Of Nanocomposite
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This work aims to enhance acoustic and thermal insulation properties for polymeric composite by adding nanoclay and rock wool as reinforcement materials with different rations. A polymer blend of (epoxy+ polyester) as matrix materials was used. The Hand lay-up technique was used to manufacture the castings. Epoxy and polyester were mixed at different weight ratios involving (50:50, 60:40, 70:30, 80:20, and 90:10) wt. % of (epoxy: polyester) wt. % respectively. Impact tests for optimum sample (OMR), caustic and thermal insulation tests were performed. Nano clay (Kaolinite) with ratios ( 5 and 7.5% ) wt.% , also hybrid reinforcement materials involving (Kaolite 5 & 7.5 % wt.% + 10% volume fraction of rockwool ) were added as reinforcem

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Publication Date
Sat Oct 19 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Studying Thermal Analysis for Complexes of Some Metal Ions and Determining Their Activity as Antioxidants
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وفقأ للدراسات السابقة تم تحضير ليكاند آزو جديد (ن-(3-اسيتايل-2-هيدروكسي-5-مثيل-فنيل)ن-(4-كاربوكسي-سايكلوهكسيل مثيل)-ملح الدايازونيوم) وبعد التحقق من الصيغة المقترحة وفق نتائج التحاليل وبعد استخدام الليكاند لتحضير سلسلة ن المعقدات باستخدام نسب مولية متساوية (1:1) من الليكاند وتفاعلها مع كل من املاح المنغنيز والكوبلت والنيكل والنحاس والخارصين وبعد التحقق وفق تقنيات التحاليل الطيفية والتشخيصية(الاشعة فوق البنف

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Publication Date
Wed Jan 30 2019
Journal Name
Journal Of The College Of Education For Women
The Difficulties which Face Public Basic School Principals in Jarash Governorate in Editing Formal Letters and Correspondence and Means of Dealing With These Problems as Perceived by Them
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This study aimed at identity baying the difficulties which face public basic school
principals in jar ash governorate in editing formal letters and correspondence and means of
debating with these problems to collect data the researchers developed a question air were
established the population of the study which represents its sample consisted of 129 principals
65 males and 64 females
The results of the study revealed that the principals face difficulties in office and file
management in preparing plans and reports and writing formal letters and answering them
saved recommendations were presented among which were organizing training sessions and
workshops to train the principals on how to dead with there problems.<

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Publication Date
Thu Jan 01 2026
Journal Name
Journal Of Baghdad College Of Dentistry
An in vitro evaluation of fit of the crowns fabricated by zirconium oxide-based ceramic CAD/CAM systems, before and after porcelain firing cycles and after glaze cycles
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Background: The objective of this in vitro study was to evaluate the vertical marginal fit of crowns fabricated with ZrO2 CAD/CAM, before and after porcelain firing cycles and after glaze cycles. Materials and Methods: An acrylic resin model of a left maxillary first molar was prepared and duplicated to have Nickel-Chromium master die. Ten die stone dies were sent to the CAD/CAM (Amann Girrbach) for crowns fabrication. Marginal gaps along vertical planes were measured at four indentations at the (mid mesial, mid distal, mid buccal, mid palatal) before (Time 0) and after porcelain firing cycles (Time 1) and after glaze cycles (Time 2) using a light microscope at a magnification of ×100. One way ANOVA LSD tests were performed to determine wh

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Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
ULATRAVIOLET ABSORBANCE SEPECTRA FOR ANTIBIOTIC DERIVATIVES (AMINO GLYCOSIDES) USED IN MEDICAL AND PHARMACEUTICAL INDUSTRY: ULATRAVIOLET ABSORBANCE SEPECTRA FOR ANTIBIOTIC DERIVATIVES (AMINO GLYCOSIDES) USED IN MEDICAL AND PHARMACEUTICAL INDUSTRY
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Ultraviolet spectrophotometric studies for antibiotic (amino glycoside) derivatives including, Neomycin, Streptomycin, Gentamycin and Kanamycin with special reagents, which are benzoyl chloride; benzene sulfonyl chloride, toluenesulfonyl chloride and phthalic anhydride were made. Amino glycosides derivatives were followed through measurements of the ultraviolet absorbance (A) from which the absorptivity (ε) of the complexes was deduced and molar absorbances using Ultraviolet for products and calculate the number of reagents molecule that combine to amino glycosides.

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Publication Date
Mon Nov 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Genetic Analysis by Using Partial Diallel Crossing of Maize In High Plant Densities (Estimation GCA, SCA and Some Genetic Parameters)
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Abstract<p>The experiment was carried out at the Field Crops Research Station, College of Agricultural Engineering Sciences - University of Baghdad in Jadiriyah, with the aim of evaluating the performance of partial diallel hybrids and inbred lines of maize and estimating general combining ability(GCA), specific combining ability (SCA) and some genetic parameters. The experiment was carried out in two seasons, spring and fall 2020. Eight inbred lines of maize were used in the study (BI9/834, BSW18, LW/5 L8/844, ZA17W194, Z117W, ZI17W9, ZI7W4), numbered (1,2,3,4,5,6,7,8), It was sowed in the spring season and entered into a cross-program according to a partial diallel crossing system to obtain tw</p> ... Show More
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Publication Date
Wed Apr 05 2023
Journal Name
Journal Of Engineering
Effect of Nb Addition on Hardness and Wear Resist of Cu-Al-Ni Shape Memory Alloy Fabricated By Powder Metallurgy
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Cu-Al-Ni shape memory alloy specimens has been fabricated using powder metallurgy technique with tube furnace and vacuum sintering environment , three range of Nb powder weight percentage (0.3,0.6,0.9)% has been added. Micro hardness and sliding wear resist has been tested followed by X-ray diffraction, scanning electron microscope (SEM) and energy dispersive X-ray spectroscope (EDX) for micro structure observation. The experimental test for the samples has showed that the increase of Nb powder weight percentage in the master alloy has a significant effect on increasing the hardness and decreasing the wear resist therefore it will enhance the mechanical properties for this alloy.

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Publication Date
Fri Nov 11 2022
Journal Name
Surgical Neurology International
Brown-Sequard syndrome associated with a spinal cord injury caused by a retained screwdriver: A case report and literature review
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Background:

Nonmissile penetrating spine injury (NMPSI) represents a small percent of spinal cord injuries (SCIs), estimated at 0.8% in Western countries. Regarding the causes, an NMPSI injury caused by a screwdriver is rare. This study reports a case of a retained double-headed screwdriver in a 37-year-old man who sustained a stab injury to the back of the neck, leaving the patient with a C4 Brown-Sequard syndrome (BSS). We discuss the intricacies of the surgical management of such cases with a literature review.

Methods:

PubMed database was searched by the following combined formula of medical subjects headings,

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