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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
Fri Sep 30 2011
Journal Name
Al-khwarizmi Engineering Journal
Coagulation-Flocculation process to treat Pulp and Paper Mill Wastewater by Fenugreek Mucilage Coupled with Alum and Polyaluminum Chloride
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The wastewater arising from pulp and paper mills is highly polluted and has to be treated before discharged into rivers. Coagulation-flocculation process using natural polymers has grown rapidly in wastewater treatment. In this work, the performance of alum and Polyaluminum Chloride (PACl) when used alone and when coupled with Fenugreek mucilage on the treatment of pulp and paper mill wastewater were studied. The experiments were carried out in jar tests with alum, PACl and Fenugreek mucilage dosages range of 50-2000 mg/L, rapid mixing at 200 rpm for 2 min, followed by slow mixing at 40 rpm for 15 min and settling time of 30 min. The effectiveness of Fenugreek mucilage was measured by the reduction of turbidity and Chemical Oxygen Demand

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
AComparative Qualitative and Quantitative Study of Anthraquinone Derivatives in the Roots of Rheum ribes and Rheum emodi by HPLC
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High performance liquid chromatography was applied for the separation and identification of four antharquinone derivatives, aloe emodin, emodin, chrysophanol and physcion. The separation was carried out using Eurospher 100, C18 column (4.6 mm i.d. x 250 mm, 5 µm) under the following conditions: acetonitile (solvent A) and water: acetic acid (99.9: 0.1 v/v, pH 3.5)( solvent B) as a mobile phase with isocratic elution with 30% solvent B at flow rate 0.8 ml/min. The detection wavelength was set at 254 nm. The four antharquinone derivatives were isolated from the Iraqi rhubarb, Rheum ribes root by preparative TLC, their structures were identified by 1H NMR and used as standards for HPLC analysis. The percentages of alo

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Synthesis and characterizations of core-shell SiO2/Au/Ag nano-particles by exploding of wire and pulsed laser plasmas
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Publication Date
Sat Oct 29 2022
Journal Name
Current Trends In Geotechnical Engineering And Construction
Assessment of Bearing Capacity and Settlement Characteristics of Compacted Clay Soil Reinforced by Sand Dune and Sodium Silicate Columns
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Abstract The present work aims to study the performance of reinforced compacted clay soil by sand columns stabilized with sodium silicate to obtain more solid columns than the surrounding soil. The experimental work was carried out by using a lab model to evaluate the performance of both the floating and end bearing sand columns. The results showed that the improvement ratio for the soil reinforced with sand columns stabilized with sodium silicate reached 390% for the type of floating columns and 438% for end bearing columns.

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Publication Date
Tue May 23 2023
Journal Name
Journal Of Engineering
Modeling and Simulation of Copper Removal from the Contaminated Soil by a Combination of Adsorption and Electro-kinetic Remediation
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Electro-kinetic remediation technology is one of the developing technologies that offer great promise for the cleanup of soils contaminated with heavy metals. A numerical model was formulated to simulate copper (Cu) transport under an electric field using one-dimensional diffusion-advection equations describing the contaminant transport driven by chemical and electrical gradients in soil during the electro-kinetic remediation as a function of time and space. This model included complex physicochemical factors affecting the transport phenomena, such as soil pH value, aqueous phase reaction, adsorption, and precipitation. One-dimensional finitedifference computer program successfully predicted meaningful values for soil pH profiles and Cu

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Publication Date
Tue Mar 12 2019
Journal Name
Hematology Reports
Studying Anemia of Chronic Disease and Iron Deficiency in Patients with Rheumatoid Arthritis by Iron Status and Circulating Hepcidin
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Anemia of chronic disease (ACD) and iron deficiency anemia (IDA) are the two most important types of anemia in rheumatoid arthritis (RA). Functional iron deficiency in ACD can be attributed to overexpression of the main iron regulatory hormone hepcidin leading to diversion of iron from the circulation into storage sites resulting in iron-restricted erythropoiesis. The aim is to investigate the role of circulating hepcidin and to uncover the frequency of IDA in RA. The study included 51 patients with RA. Complete blood counts, serum iron, total iron binding capacity, ferritin, and hepcidin- 25 were assessed. ACD was found in 37.3% of patients, IDA in 11.8%, and combined (ACD/IDA) in 17.6%. Serum hepcidin was higher in ACD than in con

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Deep Desulfurization of Diesel Fuel by Guard Bed Adsorption of Activated Carbon and Locally Prepared Cu-Y Zeolite
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Desulfurization of a simulated diesel fuel by different adsorbents was studied in a fixed-bed adsorption process operated at ambient temperature and pressure.  Three different adsorption beds were used, commercial activated carbon, Cu-Y zeolite, and layered bed of 15wt% activated carbon followed by Cu-Y zeolite.Initially Y-zeolite was prepared from Iraqi rice husk and then impregnated with copper. In general, the adsorbents tested for total sulfur adsorption capacity at break through followed the order Ac/Cu-Y zeolite>Cu-Y zeolite>Ac. The best adsorbent, Ac/Cu-Y zeolite is capable of producing more than 30 cm3 of simulated diesel fuel per gram of adsorbent with a weighted average content of 5 ppm-S, while Cu-Y zeolite producing of

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Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Applied Spectroscopy
Evaluation of Stability Constant for Vitamin B1 Depending on Stoichiometric Curves by Visible Spectroscopy
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The measurement of vitamin B1 in pure and pharmaceutical formulations was proposed by using a straightforward and sensitive spectrophotometric approach. Sulfacetamide (SFA) is diazotized, then coupled with vitamin B1 in alkaline media to produce a colored azo dye complex with a stability constant of 5.597 × 105 L/mol. The product is stable, with a maximum absorption wavelength of 489.5 nm, molar absorptivity of 10108 L/mol∙cm, Sandell's sensitivity of 0.0334 μg/cm2, detection limit of 0.0135 μg/mL, and Beer's law being observed over the concentration range of 0.2–20.0 μg/mL. The stability constant and stoichiometry of the produced azo dye were calculated using the continuous variation (Job's) and mole ratio methods. The suggested ap

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Spectrophotometric Analytical method for Determination the Drug Compound Salbutamol by using Prussian blue Complex
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This research aims to develop new spectrophotometric analytical method to determine drug compound Salbutamol by reaction it with ferric chloride in presence potassium ferricyanide in acid median to formation of Prussian blue complex to determine it by uv-vis spectrophotmetric at wavelengths rang(700-750)nm . Study the optimal experimental condition for determination drug and found the follows: 1- Volume of(10M) H2SO4 to determine of drug is 1.5 ml . 2- Volume and concentration of K3Fe(CN)6 is 1.5 ml ,0.2% . 3- Volume and concentration of FeCl3 is 2.5ml , 0.2%. 4- Temperature has been found 80 . 5- Reaction time is 15 minute . 6- Order of addition is (drug + K3Fe(CN)6+ FeCl3 + acid) . Concentration rang (0.025-5 ppm) , limit detecti

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
Synthesis of gold nanoparticles by laser ablation on porous silicon for sensing CO2 gas
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In this research, porous silicon (PS) prepared by anodization etching on surface of single crystalline p-type Si wafer, then Gold nanoparticle (AuNPs) prepared by pulsed laser ablation in liquid. NPs deposited on PS layer by drop casting. The morphology of PS, AuNPs and AuNPs/PS samples were examined by AFM. The crystallization of this sample was characterized by X-ray diffraction (XRD). The electrical properties and sensitivity to CO2 gas were investigated to Al/AuNPs/PS/c-Si/Al, we found that AuNPs plays crucial role to enhance this properties.

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