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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
Wed Sep 21 2022
Journal Name
Journal Of Thermoplastic Composite Materials
Enhancement of thermal characteristics of flexible poly(vinyl chloride) for automotive applications by using environmentally friendly heavy metal-free modifier
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This work intends to develop an effective heavy metal-free modifier having properties comparable to traditional stabilizers and flame retardants, simultaneously being environmentally friendly and may be superior in many aspects. The important requirement focused on is: how to increase thermal stability and flame retardancy of flexible poly(vinyl chloride). Due to the typical materials now used with poly(vinyl chloride), which increases health and environmental concerns, utilizing a novel heavy metal-free additive will make poly(vinyl chloride) substantially safer. We have used an artificial silicate for this aim, which proved to be an efficient flame retardant and surprisingly showed excellent heat stabilizing effect. Thermal stabi

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Publication Date
Sun May 18 2025
Journal Name
Discover Food
Analysis of the effectiveness of natural treatments for preserving apricots and the YOLOv7 application for early damage detection
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Maintaining the quality of apricot fruits during storage is not an easy task due to the changes in their physical and chemical properties, so it is necessary to use less expensive, easy to apply, environmentally friendly, and safer preservatives to maintain the nutritional value of apricot. The damage to some fruits during storage can be a source of infection, which leads to the damage of healthy fruits more quickly, which requires building an intelligent model to detect damaged fruits. The aim of the research is to study the effect of immersing apricots in lemon juice once and sugar-water solution again on the quality properties of apricots, including sweetness, color, hardness, and water content. On the other hand, the YOLOv7 algorithm wa

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Publication Date
Mon Jul 01 2013
Journal Name
2013 35th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc)
Protocol for site selection and movement assessment for the myoelectric control of a multi-functional upper-limb prosthesis
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Publication Date
Wed Feb 01 2012
Journal Name
Journal Of Physical Education
Standard degrees for tests results to some physical abilities and defense rebound for tall players in basketball school
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The test considers from important methods and tools when we using the evaluation because it is a basic role in diagnosis & classification & motive & selection &guiding &prediction and the problem was formatted in some questions like ( what is physical variables that tall players needs n the game and effect on the game ? what is the tests that measures these variables also the defense rebound variable and is there a references standard specialized in that ?) , the aims of research represented by knowing to some physical abilities for tall players in basketball school and their tests and putting new tests to measure defense rebound to one player and tow tall players also limiting the standards degrees ( modified un following method ) to resul

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Publication Date
Thu Nov 02 2023
Journal Name
Journal Of Engineering
Prediction Unconfined Compressive Strength for Different Lithology Using Various Wireline Type and Core Data for Southern Iraqi Field
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Unconfined Compressive Strength is considered the most important parameter of rock strength properties affecting the rock failure criteria.  Various research have developed rock strength for specific lithology to estimate high-accuracy value without a core.  Previous analyses did not account for the formation's numerous lithologies and interbedded layers. The main aim of the present study is to select the suitable correlation to predict the UCS for hole depth of formation without separating the lithology. Furthermore, the second aim is to detect an adequate input parameter among set wireline to determine the UCS by using data of three wells along ten formations (Tanuma, Khasib, Mishrif, Rumaila, Ahmady, Maudud, Nahr Um

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Numerical Investigation for Simulation of Thermophysical Properties for Polypropylene 575 Polymer Melts in Single Screw Extruder
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A numerical model for Polypropylene 575 polymer melts flow along the solid conveying screw of a single screw extruder under constant heat flux using ANSYS-FLUENT 17.2 software has been conducted. The model uses the thermophysical properties such as Viscosity, thermal conductivity, Specific heat and density of polypropylene 575 that measured as a function of temperature, and residence time data for process simulation. The numerical simulation using CFD models for single screw extruder and the polymer extrusion was analysed for parameters such as (thermal conductivity, specific heat, density and viscosity) reveals a high degree of similarity to experimental data measured. The most important outcome of this study is that geometrical, parame

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Publication Date
Tue Dec 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Coagulation/ Flocculation, Microfiltration and Nanofiltration for Water Treatment of Main Outfall Drain for Injection in Nasiriyah Oil Field
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The present work aims to study the efficiency of coagulation/ flocculation as 1st stage, natural gravity water filter or microfiltration (MF) as 2nd stage and nanofiltration (NF) technology as final stage for treatment of water of main outfall drain (MOD) for injection in Nasiriyah oil field. Effects of operating parameters such as coagulant dosage, speed and time of slow mixing step and settling time in the 1st stage were studied. Also feed turbidity and total suspended solids (TSS) in the 2

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Publication Date
Fri Jul 01 2022
Journal Name
Advanced Powder Technology
Modification of FAU zeolite as an active heterogeneous catalyst for biodiesel production and theoretical considerations for kinetic modeling
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Publication Date
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
Comparison study of CC and CH vibration frequencies and eelectronic properties for mono, Di, Tri, and tetra-rings layer of arm chair (SWCNTs)
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Semi-empirical methods were applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the {mono (C56H28), di (C84H28), tri (C112H28) and tetra (C140H28)} -rings layer for (7,7) armchair single wall carbon nanotube at their equilibrium geometries which were all found to have D7d symmetry point group.

Assignment of the modes of vibration (3N-6) was done depending on the pictures of their modes by applying (Gaussian 03) program. Comparison of the vibration frequencies of (mono, di, tri and tetra) rings layer which are active in IR, and inactive in Ramman spectra. For C-H stretching vibrat

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Publication Date
Mon Jan 01 2018
Journal Name
Iraqi Journal Of Agricultural Sciences, 2018, 49(2), Pp. 179–187
Estimation of some genetic parameters for grain yield and its components of maize under watered and water stress
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