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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
Fri Nov 01 2019
Journal Name
Iop Conference Series: Earth And Environmental Science
The comparison of several methods for calculating the degree of heritability and calculating the number of genes in maize (Zea mays L.). I. Agronomic traits
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Abstract<p>The objective of present study was to compare of several methods for estimating the degree of heritability and calculating the number of genes using generation mean analysis of maize (<italic>Zea mays</italic>L.). The experiment was conducted at the field of Field Crop Dept. College of Agric / Univ. of Baghdad, for many seasons, spring and fall seasons 2009, 2010, spring 2011 and fall 2013.Six diverse inbred lines were crossed to produce F1,F2,BC1 and BC2 for four superior crosses.Broad-sense and narrow sense heritability estimates based on variance of different generations. The results showed that the four formulas used to estimate the heritability were different in estimating the values o</p> ... Show More
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Publication Date
Mon Jun 08 2020
Journal Name
Research Journal Of Chemistry And Environment
High Performance Liquid Chromatographic and Areaunder Curve spectrophotometric Methods forEstimation of Cefixime in Pure and MarketedFormulation: A Comparative Study
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Cefixime is an antibiotic useful for treating a variety ofmicroorganism infections. In the present work, tworapid, specific, inexpensive and nontoxic methods wereproposed for cefixime determination. Area under curvespectrophotometric and HPLC methods were depictedfor the micro quantification of Cefixime in highly pureand local market formulation. The area under curve(first technique) used in calculation of the cefiximepeak using a UV-visible spectrophotometer.The HPLC (2nd technique) was depended on thepurification of Cefixime by a C18 separating column250mm (length of column) × 4.6 mm (diameter)andusing methanol 50% (organic modifier) and deionizedwater 50% as a mobile phase. The isocratic flow withrate of 1 mL/min was applied, the temper

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Effect of Partial Drip Irrigation Methods on Soil Moisture and Water Potential Distribution, Growth Characteristics and Yield of Maize
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A field experiment was conducted during the autumn of 2021 at the Agricultural Research Department station / Abu Ghraib to evaluate the soil moisture, water potential distribution, and growth factors of maize crops under alternating and constant partial drip irrigation methods. In the experiment, two irrigation systems were used, surface drip irrigation (DI) and subsurface irrigation (SD); under each irrigation system, five irrigation methods were: conventional irrigation (CI), and 75 and 50% of the amount of water of CI of each of the alternating partial irrigation APRI75 and APRI50 and the constant partial irrigation FPRI75 and FPRI50 respectively. The results showed that the water depth for conventional irrigation (C1) was 658.3

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Publication Date
Sun Jan 01 2023
Journal Name
Results In Chemistry
Synthesis and characterization of (E)-4-(((4-(5-mercapto-1, 3, 4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol as a novel corrosion inhibitor for mild-steel in acidic medium
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Publication Date
Wed Feb 16 2022
Journal Name
Journal Of Economics And Administrative Sciences
Solving Resource Allocation Model by Using Dynamic Optimization Technique for Al-Raji Group Companies for Soft Drinks and Juices
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In this paper, the problem of resource allocation at Al-Raji Company for soft drinks and juices was studied. The company produces several types of tasks to produce juices and soft drinks, which need machines to accomplish these tasks, as it has 6 machines that want to allocate to 4 different tasks to accomplish these tasks. The machines assigned to each task are subject to failure, as these machines are repaired to participate again in the production process. From past records of the company, the probability of failure machines at each task was calculated depending on company data information. Also, the time required for each machine to complete each task was recorded. The aim of this paper is to determine the minimum expected ti

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Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Engineering
Galvanic Corrosion of Carbon Steel -Stainless Steel Couple in Sulfuric Acid under Flow Conditions
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Galvanic corrosion of stainless steel 316 (SS316) and carbon steel (CS) coupled in 5% wt/v sulfuric acid solution at agitation velocity was investigated. The galvanic behavior of coupled metals was also studied using zero resistance ammeter (ZRA) method. The effects of agitation velocity, temperature, and time on galvanic corrosion current and loss in weight of both metals in both free corrosion and galvanic corrosion were investigated. The trends of open circuit potential (OCP) of each metal and galvanic potential (Eg) of the couple were, also, determined. Results showed that SS316 was cathodic relative to CS in galvanic couple and its OCP was much more positive than that of CS for all investigated ranges of

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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Modeling of Corrosion Rate Under Two Phase Flow in Horizontal Pipe Using Neural Network
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The present study develops an artificial neural network (ANN) to model an analysis and a simulation of the correlation between the average corrosion rate carbon steel and the effective parameter Reynolds number (Re), water concentration (Wc) % temperature (T o) with constant of PH 7 . The water, produced fom oil in Kirkuk oil field in Iraq from well no. k184-Depth2200ft., has been used as a corrosive media and specimen area (400 mm2) for the materials that were used as low carbon steel pipe. The pipes are supplied by Doura Refinery . The used flow system is all made of Q.V.F glass, and the circulation of the two –phase (liquid – liquid ) is affected using a Q.V.F pump .The input parameters of the model consists of Reynolds number , w

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Publication Date
Sun Sep 15 2024
Journal Name
Advanced Journal Of Chemistry, Section A
Synthesis, Characterization and Study the Liquid Crystalline Properties of Some New Bent Compounds Derived from Diethylpyrimidine-2,4,6(1H,3H,5H)-Trione
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This article includes designed and synthesized for bent-shaped liquid crystal molecules starting from 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of chloroacetylchloride in N, N-dimethyl formamide (DMF) and triethylamine (TEA) to product compound [I] ,then reacted the later compound with two moles of 4-hydroxybenzonitrile to yield nitrile compound [II]. Likewise, reaction 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of ethylchloroacetate with fused sodium acetate in ethanol to create an ester compound [III], and then the later compound was reacted with two moles of hydrazine hydrate in ethanol to obtained hydrazide acid compound [IV]. After that, the compound [IV] reacted with two moles of ethyl acetoacetate in

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
Laser wavelength and energy effect on optical and structure properties for nano titanium oxide prepared by pulsed laser deposit
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Nano TiO2 thin films on glass substrates were prepared at a constant temperature of (373 K) and base vacuum (10-3 mbar), by pulsed laser deposition (PLD) using Nd:YAG laser at 1064 nm wavelength. The effects of different laser energies between (700-1000)mJ on the properties of TiO2 films was investigated. TiO2 thin films were characterized by X-ray diffraction (XRD) measurements have shown that the polycrystalline TiO2 prepared at laser energy 1000 mJ. Preparation also includes optical transmittance and absorption measurements as well as measuring the uniformity of the surface of these films. Optimum parameters have been identified for the growth of high-quality TiO2 films

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Publication Date
Sat Jul 28 2018
Journal Name
Journal Of Engineering
Evaluation Microstructure and the Mechanical Properties of Composite Material for Al-Matrix Reinforced by Ceramic Materials (Sic And Al2O3)
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In this investigation, the mechanical properties and microstructure of Metal Matrix Composites (MMCs) of Al.6061 alloy reinforced by ceramic materials SiC and Al2O3 with different additive percentages 2.5, 5, 7.5, and 10 wt.% for the particle size of 53 µm are studied. Metal matrix composites were prepared by stir casting using vortex technique and then treated thermally by solution heat treatment at 530 0C for 1 hr. and followed by aging at 175 0C with different periods. Mechanical tests were done for the samples before and after heat treatment, such as impact test, hardness test, and tensile test. Also, the microstructure of the metal matrix composites was examine

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