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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
Sat Jun 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetics of Sodium Tungstate Catalyzed Oxidation of Maleic Acid by Hydrogen Peroxide
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Publication Date
Mon Jun 01 2020
Journal Name
Al-khwarizmi Engineering Journal
Prediction of Cutting Force in Turning Process by Using Artificial Neural Network
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Cutting forces are important factors for determining machine serviceability and product quality. Factors such as speed feed, depth of cut and tool noise radius affect on surface roughness and cutting forces in turning operation. The artificial neural network model was used to predict cutting forces with related to inputs including cutting speed (m/min), feed rate (mm/rev), depth of cut (mm) and work piece hardness (Map). The outputs of the ANN model are the machined cutting force parameters, the neural network showed that all (outputs) of all components of the processing force cutting force FT (N), feed force FA (N) and radial force FR (N) perfect accordance with the experimental data. Twenty-five samp

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Removal of Water Turbidity by using Aluminum Filings as a Filter Media
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The ability of using aluminum filings which is locally solid waste was tested as a mono media in gravity rapid filter. The present study was conducted to evaluate the effect of variation of influent water turbidity (10, 20and 30 NTU); flow rate(30, 40, and 60 l/hr) and bed height (30and60)cm on the performance of aluminum filings filter media for 5 hours run time and compare it with the conventional sand filter. The results indicated that aluminum filings filter showed better performance than sand filter in the removal of turbidity and in the reduction of head loss. Results showed that the statistical model developed by the multiple linear regression was proved to be
valid, and it could be used to predict head loss in aluminum filings

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Publication Date
Thu Mar 01 2018
Journal Name
Tribology International
Discriminating gasoline fuel contamination in engine oil by terahertz time-domain spectroscopy
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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Spectrophotometric Determination of Chlorpromazine Hydrochloride Using 4-Nitroanilline by Oxidative Coupling Reaction
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A simple, rapid spectrophotometric method has been established for the determination of chlorpromazine hydrochloride (CPZ) in its pure form and in a tablet formulations. The  suggested  method  is  based  on  the  oxidative coupling  reaction  with4-nitroainlline using KIO3 in acidic solution to produce a violet colored product with maximum absorption at λ=526 nm.The  analytical data  obtained  throughout  this  study  could  be  summarid  as  follows:  1ml of 1M HCl (pH=2.2), 1 ml  of  4-nitroanilline (1x10-2M), and 1.5ml  of (1x10-2)KIO3 per 25 ml reaction medium. The order of a

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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Engineering
Improvement of Asphalt Concrete Mixtures by Adding Pulverised Fuel Ash as Filler
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Consuming of by-product or waste materials in highway engineering is significant in the construction of new roads and/or in renovations of the existing ones. Pulverised Fuel ash (PFA), which is a by-product material of burning coal in power stations, is one of these materials that might be incorporated instead of mineral filler in hot asphalt mixtures.

Two types of surface course mixtures have been prepared one with conventional mineral filler i.e. ordinary Portland cement (OPC) while the second was with PFA. Several testings have been conducted to indicate the mechanical properties which were Marshall Stability and Indirect Tensile Strength tests. On the other hand, moisture damage and ageing have been evaluated

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Publication Date
Mon Sep 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Treatment of Wastewater of Alcohol Factory by Filtration as Primary Treatment
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Publication Date
Sun Mar 01 2020
Journal Name
Baghdad Science Journal
Discussing Fuzzy Reliability Estimators of Function of Mixed Probability Distribution By Simulation
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This paper deals  with constructing mixed probability distribution  from exponential with scale parameter (β) and also Gamma distribution with (2,β), and the mixed proportions are (  .first of all, the probability density function (p.d.f) and also cumulative distribution function (c.d.f) and also the reliability function are obtained. The parameters of mixed distribution, ( ,β)  are estimated by three different methods, which are  maximum likelihood, and  Moments method,as well proposed method (Differential Least Square Method)(DLSM).The comparison is done using simulation procedure, and all the results are explained in tables.

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Characterization of silver polyaniline nanocomposite thin films prepared by microwave induced plasma
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Polyaniline (PANI) and Ag/PANI nanocomposite thin films have prepared by microwave induced plasma. The Ag powder of average particle size of 50 nm, were used to prepare Ag/PANI nanocomposite thin films. The Ag/PANI nanocomposite thin films prepared by polymerization in plasma and characterized by UV-VIS, FTIR, AFM and SEM to study the effect of silver nanoparticles on the optical properties, morphology and structure of the thin films. The optical properties studies showed that the energy band gap of the Ag/PANI (5%wt silver) decreased from 3.6 to 3.2 eV, where the substrate location varied from 4.4 to 3.4 cm from the axis of the cylindrical plasma chamber. Also the optical energy gap decreased systematically from 3.3 to 3 eV with increas

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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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