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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
Mon May 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Screening and optimization of a novel gallic acid and tannase production under semi quantitative and quantitative methods
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Abstract<p>Tannin acyl hydrolase as the common name of tannase is an inducible extracellular enzyme that causes the hydrolysis of galloyl ester and depside bonds in tannins, yielding gallic acid and glucose. The main objective of this study is to find a novel gallic acid and tannase produced by <italic>Acinetobacter Baumannii</italic>. A number of optimization steps were followed in order to improve the highest production of gallic acid and tannase. In present study, <italic>A. baumannii</italic> were isolated from ICU burn. <italic>A. baumannii</italic> was examined by microscopic examination, morphological and biochemical assay including oxidase and catalase. The </p> ... Show More
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Publication Date
Tue Jun 24 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Comparison of metal ions release and corrosion potential from different bracket archwire combinations (An in vitro study)
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Background: Esthetic treatment is the options of patient seeking orthodontic treatment. Therefore this study was conducted to measure the concentration of Aluminum, Nickel, Chromium and Iron ions released from combination of monocrysralline brackets with different arch wires immersed in artificial saliva at different duration, to evaluate the corrosion point on different parts of the orthodontic appliances before and after immersion in artificial saliva, and to evaluate the corrosion potential of each group of the orthodontic appliances. Material and methods: Eighty orthodontic sets prepared. Each set represents half fixed orthodontic appliance, from the central incisor to the first molar, for the maxillary arch, each set consisted of molar

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Publication Date
Sun Nov 01 2015
Journal Name
Karbala International Journal Of Modern Science
Batch and flow injection spectrophotometric methods for the determination of barbituric acid in aqueous samples via oxidative coupling with 4-aminoantipyrine
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A batch and flow injection (FI) spectrophotometric methods are described for the determination of barbituric acid in aqueous and urine samples. The method is based on the oxidative coupling reaction of barbituric acid with 4-aminoantipyrine and potassium iodate to form purple water soluble stable product at λ 510 nm. Good linearity for both methods was obtained ranging from 2 to 60 μg mL−1, 5–100 μg mL−1 for batch and FI techniques, respectively. The limit of detection (signal/noise = 3) of 0.45 μg mL−1 for batch method and 0.48 μg mL−1 for FI analysis was obtained. The proposed methods were applied successfully for the determination of barbituric acid in tap water, river water, and urine samples with good recoveries of 99.92

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Engineering
Artificial Neural Network (ANN) for Prediction of Viscosity Reduction of Heavy Crude Oil using Different Organic Solvents
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The increase globally fossil fuel consumption as it represents the main source of energy around the world, and the sources of heavy oil more than light, different techniques were used to reduce the viscosity and increase mobility of heavy crude oil. this study focusing on the experimental tests  and modeling with Back Feed Forward Artificial Neural Network (BFF-ANN) of the dilution technique to reduce a  heavy oil viscosity that was collected from the south- Iraq oil fields using organic solvents, organic diluents with different weight percentage  (5, 10 and  20 wt.% )  of  (n-heptane, toluene, and a mixture of  different ratio

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Publication Date
Fri Mar 19 2021
Journal Name
Annals Of The Romanian Society For Cell Biology 25 (6), 10203-10208‏
Effect of Boron Spray and Pollination Methods on “Zahdi” Date Palm Yield and Fruits Quality‏
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Publication Date
Thu Jan 30 2020
Journal Name
Journal Of Engineering
Comparison of Single and Group Bored Piles Settlement Based on Field Test and Theoretical Methods
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 Bored piles settlement behavior under vertical loaded is the main factor that affects the design requirements of single or group of piles in soft soils. The estimation of bored pile settlement is a complicated problem because it depends upon many factors which may include ground conditions, validation of bored pile design method through testing and validation of theoretical or numerical prediction of the settlement value. In this study, a prototype single and bored pile group model of arrangement (1*1, 1*2 and 2*2) for total length to diameter ratios (L/D) is 13.33 and clear spacing three times of diameter, subjected to vertical axial loads. The bored piles model used for the test was 2000

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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Assessing the Activity of Renin and GST in the Serum of Ladies Suffering from Polycystic Ovary Syndrome and COVID-19 to Predict the Danger of Cardiac Disease
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The coronavirus-pandemic has a major impact on women's-mental and physical-health. Polycystic-ovary-syndrome (PCOS) has a high-predisposition to many cardiometabolic-risk factors that increase susceptibility to severe complications of COVID-19 and also exhibit an increased likelihood of subfertility. The study includes the extent of the effect of COVID-19-virus on renin-levels, glutathione-s-transferase-activity and other biochemical parameters in PCOS-women. The study included 120 samples of ladies that involved: 80 PCOS-patients, and 40 healthy-ladies. Both main groups were divided into subgroups based on COVID-19 infected or not. Blood-samples were collected from PCOS-patients in Kamal-Al-Samara Hospital, at the period between Decembe

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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
Synthesis, Cytotoxicity, Xanthine Oxidase Inhibition, Antioxidant of New Pyrazolo{3,4 d}Pyrimidine Derivatives
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         Allopurinol derivative were prepared by reacting the (1-chloroacetyl)-2-Hydropyrazolo{3,4-d}pyrimidine-4-oneiwith 5- methoxy- 2-aminoibenzothiazoleiunder certain conditions to obtain new compound  ( N- (2-aminoacetyl (5-methoxy) benzothiazole -2yl) (A4), Reaction of 5-(P-dimethyl amine benzene)-2-amino-1,3,4- oxadiazole in the presence of potassium carbonate anhydrous to yield new  compound (N-(2- aminoacetyl-5-(P-dimethyl amine benzene )-1,3,4-oxadiazoles-2-yl)(A30) and Azo compound (N-(5-(Azo-2-hydroxy-5-amino benzene)-1,3-Diazol-2yl)Allopurinol(A46). The structure of prepared compounds were confirmed by (FT-IR)

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Publication Date
Sat Jan 20 2024
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Derivation of Embedded Diagonally Implicit Methods for Directly Solving Fourth-order ODEs
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EDIRKTO, an Implicit Type Runge-Kutta  Method of Diagonally Embedded pairs, is a novel approach presented in the paper that may be used to solve 4th-order ordinary differential equations of the form . There are two pairs of EDIRKTO, with three stages each: EDIRKTO4(3) and EDIRKTO5(4). The derivation techniques of the method indicate that the higher-order pair is more accurate, while the lower-order pair provides superior error estimates. Next, using these pairs as a basis, we developed variable step codes and applied them to a series of -order ODE problems. The numerical outcomes demonstrated how much more effective their approach is in reducing the quantity of function evaluations needed to resolve fourth-order ODE issues.

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