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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 Feb 01 2023
Journal Name
Petroleum Science And Technology
Lithofacies and electrofacies models for Mishrif Formation in West Qurna oilfield, Southern Iraq by deterministic and stochastic methods (comparison and analyzing)
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Publication Date
Wed Sep 01 2010
Journal Name
Al-khwarizmi Engineering Journal
A Study of the Effect of Kaolin as a Fuel Oil Additive on the Corrosion Inhibition of Fireside Superheater Boiler Tubes
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The objective of the present study is to determine the effect of Kaolin as a fuel oil additive to minimize the fireside corrosion of superheater boiler tubes of ASTM designation (A213-T22) by increasing the melting point of the formed slag on the outside tubes surface, through the formation of new compounds with protective properties to the metal surface. The study included measuring corrosion rates at different temperatures with and without additive use with various periods of time, through crucible test method and weight loss technique.

      A mathematical model represents the relation between corrosion rate and the studied variables, is obtained using statistical regression analysis. Using this model,

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Publication Date
Tue Nov 05 2019
Journal Name
Cardiff University
Technology development for nanoscale InSb quantum split-gate structures
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Publication Date
Sun Nov 04 2018
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
MEASURING OBESITYLEVEL BY BIO-ELECTRICAL IMPEDANCE ANALYSIS TECHNIQUE AND COMPARED TO TRADITIONAL METHODS: MEASURING OBESITYLEVEL BY BIO-ELECTRICAL IMPEDANCE ANALYSIS TECHNIQUE AND COMPARED TO TRADITIONAL METHODS
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This study aimed to determine obesity level of some population in Baghdad by using Bio-electrical impedance analysis (BIA) and compared with anthropometric measurements such as body mass index (BMI), waist circumference (WC) and waist-to-hip ratio (WHR). Statistical analysis results of linear correlation coefficients for obesity indicators showed that BIA correlation 0.92 was most significant and reliable for obesity measurement.

Results of BIA method for age group 20-29 years showed that 44.4% of females were healthy body while 37.8% of males suffer from increased body fat. Results of age group 30-39 year showed that 32.6 of females were in healthy body and 42% of males were obese. In case age group 40-4

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Publication Date
Fri Mar 30 2012
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Enhancement of Biogas production and organic reduction of sludge by different pre-treatment processes
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Anaerobic digestion (AD) is the most common process for dealing with primary and secondary wastewater sludge. In the present work, four pre-treatment methods (ultrasonic, chemical, thermal, and thermo-chemical) are investigated in Al-Rustumya Wastewater Treatment plant in order to find their effect on biogas production and volatile solid removal efficiency during anaerobic digestion.
Two frequencies of ultrasonic wave were used 30 KHz and 50 KHz during the pre-treatment. Sodium hydroxide was added in different amounts to give three pH values of 9, 10 and 11 in chemical pre-treating processes. The sludge was heated at 60oC and 80oC through thermal pre-treatment experiment. Also, the sludge was treated thermo-chemically at 80 oC and pH

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Publication Date
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
The efficiency of some plant extracts for growth inhibition of Candida albicans and Trichophytonmentagrophytes
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Plant extracts occupied a big place in diseases treatment and preserving human health because, they contain many active substances that can be exploited in the field of pharmaceutical manufacturing from natural materials. Therefore, this study was conducted to evaluate the effect of different concentrations of plant extracts for each of Nigella sativa, Alliumsativum and Allium cepa against the fungal growth of Candida albicans that cause many skin diseases and infections to humans as well as Trichophyton mentagrophytes, which affects the hair, skin and nails. These two fungi have been isolated and diagnosed from people who have skin infection. Both fungal isolates were treated with extracts of Nigella sativa, Alliumsativum and Allium cepa

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Publication Date
Sat Jan 12 2019
Journal Name
Journal Of The College Of Education For Women
Strategic Analysis for the Grain Grinders' establishments in Baghdad governorate and problems suffered by the industry, along with the possibility to predict its products
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Geography of industry has been considered a branch of important economic geographical branches. This importance has been regarded as a reflection on the industrial sector contribution in economies of any state since they contribute into the total national product ; it also assimilates a huge number of labor hands . The industry of grains grinding has been considered as one of the main food industries having a main role in satisfying the need of the population from the foods. The industry is continued to use the food as daily meal . Here, it should predict the population in Baghdad and for every district until the end of 2025 and knowing either these grains grinders are able to meet and satisfy the needs of populations of flours, making s

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Publication Date
Tue Sep 17 2013
Journal Name
International Journal Of Engineering And Innovative Technology (ijeit)
Study of Optical Properties (Linear and Nonlinear) and Structures for CdS Thin Film Preparation in Spray Pyrolysis Technique
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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Comparative Study for Organic and Inorganic Draw Solutions in Forward Osmosis
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The present work aims to study forward osmosis process using different kinds of draw solutions and membranes. Three types of draw solutions (sodium chloride, sodium formate, and sodium acetate) were used in forward osmosis process to evaluate their effectiveness with respect to water flux and reverse salt flux. Experiments conducted in a laboratory-scale forward osmosis (FO) unit in cross flow flat sheet membrane cell.  Three types of membranes (Thin film composite (TFC), Cellulose acetate (CA), and Cellulose triacetate (CTA)) were used to determine the water flux under osmotic pressure as a driving force. The effect of temperature, draw solution concentration, feed and draw solution flow rate, and membrane types, were studied with

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Publication Date
Sat Jan 01 2022
Journal Name
Rsc Advances
Antioxidant properties of butylated phenol with oxadiazole and hydrazone moiety at <i>ortho</i> position supported by DFT study
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Two series of 1,3,4-oxadiazole derivatives at the sixth position of the 2,4-di-tert-butylphenol group were synthesized.

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