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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 Jul 01 2020
Journal Name
Plant Archives
evaluation of soils baghdad governorate pollution by radioactive elements
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Publication Date
Thu Jun 01 2023
Journal Name
Online Journal Of Veterinary Research
Article review: Infections by gram + bacteria in laboratory mice
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Publication Date
Wed Dec 15 2010
Journal Name
Iraqi Journal Of Laser
Photodynamic Inactivation of Candida Albicans Sensitized by Malachite Green
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The aim of this study is to investigate the ability of malachite green (MG) combined with 650nm diode laser to kill Candida albicans and to spectrally study the MG photodegradation after photodynamic therapy (PDT) spectrally. Cultures of Candida albicans were exposed to 40mW, 650 nm diode laser in the absence of MG. In PDT group, the MG was added to the Candida suspension for 5 min then exposed to diode laser for (5, 10, 15, 20) min at power density of 0.59W/cm2. The absorption spectrum of the photosensitized fungal suspension was obtained. The data were submitted to T-test (p<0.05). A 650nm diode laser in the presence of MG reduced the number of CFU/ml in 98.4%. Laser with 650nm alone and MG alone did not reduce significantly the num

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Ecological Engineering
Cadmium Removal from Contaminated Soil by Electro-Kinetic Method
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Publication Date
Fri Sep 30 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Cadmium Ions from Wastewater by Batch Experiments
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Adsorption experiments were carried out using two different low-cost sorbent materials, date seeds and olive seeds. These sorbents used as a single phase (not as mixture) to remove cadmium ions from simulated wastewater by adsorption process. The equilibrium time was found at 2 hr. The experiments include different parameters such sorbent type and weight and contact time. It was found that both of olive seed and date seed have approximately the same adsorption capacity (qm) with 15.644 mg/g and 15.2112 mg/g, respectively. Equilibrium isotherms and kinetic studies have been carried out. Langmuir isotherm model better fits the experimental data compared with the Freundlich isotherm for olive seed, while Freundlich isotherm fits for date se

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Publication Date
Sun Mar 01 2015
Journal Name
Journal Of Engineering
Treatment of Furfural Wastewater by (AOPs) Photo-Fenton Method
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The objective of this study is to investigate the application of advanced oxidation processes (AOPs) in the treatment of wastewater contaminated with furfural. The AOPs investigated is the homogeneous photo-Fenton (UV/H2O2/Fe+2) process. The experiments were conducted by using cylindrical stainless steel batch photo-reactor. The influence of different variables: initial concentration of H2O2 (300-1300mg/L), Fe+2(20-70mg/L), pH(2-7) and initial concentration of furfural (50-300 mg/L) and their relationship with the mineralization efficiency were studied.

 Complete mineralization for the system UV/H2O2/Fe+2 was achieved at: initi

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Publication Date
Sat Jun 30 2007
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Zinc Removal from Industrial Wastewater by Electro-Coagulation Process
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Electro coagulation treatment was used for zinc removal from electroplating wastewater of the State Company for Electrical Industries . This wastewater, here consists zinc ions with maximum concentration in solution of 90 ppm .

The parameters that influenced the wastewater treatment are: current density in the range  1-1.4 mA/cm2, pH  in the range 5-10, temperature in the range 25-45°C and time in the range 10-180 minute.

The research is a laboratory experimental type using batch system for electrical process with direct current. The cell comprised of aluminum electrode as anode and stainless steel electrode as cathode. Thirty experiments and one hundred fifty sample lab tests were carried out in this research

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Publication Date
Mon Jun 30 2003
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Water Treatment of Cooling Towers Blowdown by Ion Exchange
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Publication Date
Fri Mar 14 2003
Journal Name
Journal Of Engineering
Slope Stability of Embankments by the Finite Element Method
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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
Synthesis of Cinnamon Nanoparticles by Using Laser Ablation Technique
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    The natural  polyphenolic  compound that cinnamon contains is well known for its various biological activities, a broad variety of pharmacological and therapeutic properties.  Diversified biomedical and pharmacological applications benefit from organic nanoparticles with controlled properties. Bioactive and non-toxic, cinnamon nanoparticles (CNPs) can be effective antibacterial agents. Driven by this idea, we prepared spherical CNPs using liquid (PLAL) pulse laser ablation technique and defined those NPs. Using Q-switched Nd : YAG With a wavelength of 1064 nm  pulse laser of constant energy 500 mj , And different laser pulses ( 250 , 500 , 750 , 1000 ) pulse /sec a pure cinnamon target submerged in

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