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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
Thu May 25 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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Metal corrosion is a destructive process for many industrial operations, including oil well acidizing and acid pickling. Therefore, numerous efforts made by many researchers to control the steel corrosion. In the present work, A (E)-4-(((4-(5-mercapto-1,3,4-oxadiazol-2-yl) phenyl) amino) methyl)-2-methoxyphenol (MOPM) has been synthesized and characterized as a new corrosion inhibitor for mild steel in 0.1 M hydrochloric acid. FTIR and 1 HNMR were used in the diagnosis of MOPM, while electrochemical polarization technique was employed to test the performance of inhibitor at various temperatures and inhibitor concentrations. Electrochemical studies showed that MOPM acts as a mixed-type inhibitor with a maximum inhibition efficiency of

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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
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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Publication Date
Sat Jun 01 2019
Journal Name
Synthetic Metals
Modeling tunnel currents in organic permeable-base transistors
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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
Sun Sep 01 2019
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization Of Organic Nanoparticles of Oxadiazole Derivative
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Abstract<p>The synthesis oxadiazole derivative 2,5-disubstituted-1,3,4oxadiazole (3a,3b,3c) was prepared from reaction of N-(4-amino benzene sulphonyl)Morpholipebut-2-enehydrazide with (4-hydroxybenzaldehyde,4-methoxy benzaldehyde,4-ethoxybenzaldehyde) in the presence of lone as catalyst. The structure of (3a,3b,3c) was characterized by using FT-IR, H-NMR and spectroscopy. Nanoparticles of the prepared compounds have been fabricated in aqueous media using re-precipitation method.Characterization of the nano particles (ONPs) have been performed by using UV-VIS spectrophotometer and scanning electron micro scope ( SEM). The size of the nanoparticales were around 150-200 nm as indicated by (SEM). T</p> ... Show More
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Publication Date
Tue Jan 01 2019
Journal Name
Diabetes &amp; Metabolic Syndrome: Clinical Research &amp; Reviews
Nephrotic range proteinuria; does it predict lung involvement in patients with type 2 diabetes
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Publication Date
Tue Jan 01 2019
Journal Name
Diabetes &amp; Metabolic Syndrome: Clinical Research &amp; Reviews
Nephrotic range proteinuria; does it predict lung involvement in patients with type 2 diabetes
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Publication Date
Sat Jan 13 2018
Journal Name
Journal Of Engineering
Regression Analysis Models to Predict the 28 -day Compressive Strength Using Accelerated Curing Tests
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Regression analysis models are adopted by using SPSS program to predict the 28-day compressive strength as dependent variable and the accelerated compressive strength as independent variable. Three accelerated curing method was adopted, warm water (35ºC) and autogenous according to ASTM C C684-99 and the British method (55ºC) according to BS1881: Part 112:1983. The experimental concrete mix design was according to ACI 211.1. Twenty eight concrete mixes with slump rang (25-50) mm and (75-100)mm for rounded and crushed coarse aggregate with cement content (585, 512, 455, 410, 372 and 341)Kg/m3.

      The experimental results showed that the acc

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