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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 Mar 31 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Reduction of Sulfur Compounds from Petroleum Fraction Using Oxidation-Adsorption Technique
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Oxidation of sulfur compounds in fuel followed by an adsorption process were studied using two modes of operation, batch mode and continuous mode (fixed bed). In batch experiment oxidation process of kerosene with sulfur content 2360 ppm was achieved to study the effect of amount of hydrogen peroxide(2.5, 4, 6 and 10) ml at different temperature(40, 60 and 70)°C. Also the effect of amount acetic acid was studied  at the optimal conditions of the oxidation step(4ml H2O2 and 60 °C).Besides, the role of acetic acid different temperatures(40, 60, 70) °C and 4ml H2O2, effect of reaction time(5, 30, 60, 120, 300) minutes at temperatures(40,60) °C, 4ml H2O2 and 1 mlHAC)&

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Publication Date
Sat Jul 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
The Effect of the Combination of Organic Fertilizer and Spraying with Silicon and Calcium on the Growth and Production of Three Cultivars of Beet
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Abstract<p>Field experiments were carried out for the autumn season 2022- 2021 in the field of College of Agricultural Engineering Sciences - University of Baghdad - Jadiriyah Complex –Station A- to study a combination of organic fertilizer (Vermicompost) and cow manure as well as a control treatment (soil only) intertwined with Spraying with silicon, calcium and distilled water (control) in the growth and production of three cultivars of beet (Cylindra, Dark Red, Red) within the design of Completely Randomized Block Design at three replications, The number of treatments was 9 for each replicate. The means were compared according to the least significant difference (L.S.D) at a probability lev</p> ... Show More
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Publication Date
Wed Jan 01 2020
Journal Name
Plant Archives
The effect of adding some organic and mineral substances to calcareous soil on adsorption and desorption of copper and its removal efficiency from soil
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Publication Date
Tue Sep 21 2021
Journal Name
Jmerd
stress and strain analysis for the prosthetic hand design actuated by links
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Prosthetic hands are compensatory devices for the hand amputees as a result of injury, various accidents or birth deformities, types of prosthetic hand vary depending on the mechanism they operate and how they perform. There are common types in use that are characterized by their complex mechanisms, which are difficult for the amputee to use or exclude use because of their high cost, therefore the aim of this research is to design an artificial hand that is suitable in terms of simplicity of use and low cost and similar to a natural hand with regard to dimensions and shape that operated in the mechanism of links. This research involves Stress and strain analysis of the prosthetic hand and its fingers that modelled from (Petg CR)

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Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Optical and structural study for DLC thin films prepared by plasma jet
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Diamond-like carbon (DLC) homogeneous thin films were deposited from cyclohexane (Ccyclohexane (Ccyclohexane (Ccyclohexane (C cyclohexane (Ccyclohexane (Ccyclohexane (C cyclohexane (Ccyclohexane (C 6H12 ) liquid by using a plasma jet system which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with al

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Phytochemical Study of Cynara scolymus L. (Artichoke) (Asteraceae) Cultivated in Iraq, Detection and Identification of Phenolic Acid Compounds Cynarin and Chlorogenic Acid
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The leaves of globe artichoke, Cynara scolymus Family Asteraceae/ compositea have long – used in traditional medicine and now included in British and European Pharmacopeia, the British Harbal Pharmacopeia and complete German Commission E monographs.The plant originally comes from Mediterranean region and North Africa and cultivated around the world. The flowers are used worldwide for nutrition purposes and the leaves for medical purposes including hepatic affections. The plant wildly distributed in Iraq in the watery lines and boundary of the field.The plant contains many phytochemicals such as the bitter phenolic acids whose choleretic and hypocholestremic as these compounds are antioxidant. Other materials to h

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Publication Date
Sun Jun 06 2010
Journal Name
Baghdad Science Journal
Preparation of Media for Growth and Isolation of Lactic Acid Bacteria by Using the Starch-Industry by- Products
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By- products of corn starch industry were used to prepare media for propagation the lactic acid bacteria as a natural auxotroph. The by- products used were the corn steep water (S) and gluten extract (G) after a proper treatment to get them ready for media preparation. The results showed that it was possible to replace the peptone and meat extract by gluten extract in MRS medium. The growth was approximately similar to that obtained in standard MRS media. Corn steep water (S) was used as well and the growth enhanced by including Tween – 80 at 1% level. The later media named MZ, which was superior for growing standard and local strains and starters. The MZ medium modified by adding acetate and glacial acetic acid similarly to

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
â- structure properties ofZn-Phthalocyanine organic semi-conductor
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The x-ray fluorescence (XRF) of Znpc molecule with (flow of Ar) and Znpc molecule with (grow in N2) showed two peaks at (8.5and 9.5 Kv) referring to orbital transition ) K?-shell & K?-shell) respectively. The study of x-ray diffraction (XRD) where it was observed good growth of the crystal structure as a needle by the sublimation technique with a ?-phase of (monoclinic structure ) . Using Bragg equation the value of the interdistance of the crystalline plane (d-value) were calculated. We noticed good similarity with like once in the American Standards for Testing Material (ASTM) .Powder Diffraction File (PDF) Program was used to ensure the information obtained from (ASTM) . The output of (PDF) was compared with celn program, where the val

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Publication Date
Sat Jun 01 2019
Journal Name
Synthetic Metals
Modeling tunnel currents in organic permeable-base transistors
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Publication Date
Thu Dec 20 2018
Journal Name
Advanced Electronic Materials
Scaling of High‐Performance Organic Permeable Base Transistors
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Organic permeable‐base transistors (OPBTs) show potential for high‐speed, flexible electronics. Scaling laws of OPBTs are discussed and it is shown that OPBT performance can be increased by reducing their effective device area. Comparing the performance of optimized OPBTs with state‐of‐the‐art organic field‐effect transistors (OFETs), it is shown that OPBTs have a higher potential for an increased transit frequency. Not only do OPBTs reach higher transconductance values without the need for sophisticated structuring techniques, but they are also less sensitive to parasitic contact resistances. With the help of a 2D numerical model, the reduced contact resistances of OPBTs are explained by a homogeneous injection of current acros

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