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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
Mon Dec 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Synthesis and Characterization of Nano Y Zeolite Using MWCNT as Media for Crystal Growth
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   The present research was conducted to synthesis Y-Zeolite by sol-gel technique using MWCNT (multiwalled carbon nanotubes) as crystallization medium to get a narrow range of particle size distribution with small average size compared with ordinary methods. The phase pattern, chemical structure, particle size, and surface area were detected by XRD, FTIR, BET and AFM, respectively. Results shown that the average size of Zeolite with and without using MWCNT were (92.39) nm and (55.17) nm respectively .Particle size range reduced from (150-55) nm to (130-30) nm. The surface area enhanced to be (558) m2/g with slightly large pore volume (0.231) km3/g was obtained. Meanwhile, degree of crystallization decrease

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Publication Date
Sun Aug 01 2021
Journal Name
Biochemical And Cellular Archeves
ABILITY OF CRONOBACTER SAKAZAKII FOR ADHESION AND INVASION TO SKG-GT-4 CELL LINE
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ABSTRACT : Fifteenth isolates of C. sakazakii were obtained from previous studies of the sample (infant formula, cerebrospinal fluid and blood). All isolates C. sakazakii identification based on microscopic, biochemical test and confirmed by 16SrRNA. We studied the movement of all isolates and study adhesion to polystyrene plate, adhesion and invasion to Esophageal adenocarcinoma (SKG-GT-4) for four isolates [Cerebrospinal fluid (CSF5), Bloods (B 1), Dialak (A1c), Novolac Allernova (C1)] and its cytotoxicity. Results showed that all isolates can move after 4 hours of incubation and increased after 8 hours, the isolates moved to different distances strong, medium, and weak. The results showed that the number of C. sakazakii colony adherent t

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Simple Spectrophotometric Method for Determination of Drug Lisinopril in Pure Form and Pharmaceutical Formulations
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Publication Date
Fri Oct 01 2021
Journal Name
International Journal Of Electrical And Computer Engineering (ijece)
Design and implementation of silicon single-photon avalanche photodiode modeling tool for QKD systems
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Single-photon detection concept is the most crucial factor that determines the performance of quantum key distribution (QKD) systems. In this paper, a simulator with time domain visualizers and configurable parameters using continuous time simulation approach is presented for modeling and investigating the performance of single-photon detectors operating in Gieger mode at the wavelength of 830 nm. The widely used C30921S silicon avalanche photodiode was modeled in terms of avalanche pulse, the effect of experiment conditions such as excess voltage, temperature and average photon number on the photon detection efficiency, dark count rate and afterpulse probability. This work shows a general repeatable modeling process for significant perform

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Publication Date
Sat Nov 01 2014
Journal Name
International Journal Of Statistics
Single and Double Stage Shrinkage Estimators for the Normal Mean with the Variance Cases
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Publication Date
Wed Jan 21 2026
Journal Name
Euphrates Journal Of Agricultural Science
EFFECT OF NITROGEN , IRON AND THE METHODOF APPLICATIONON SOME NUTRIENTS ABSORPTION FOR APPLE LEAVES
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Publication Date
Wed May 22 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Assessment of Urine and Serum Exosomes as Biomarkers for the Diagnosis of Bladder Cancer
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Background: Bladder cancer (BC) is the most common malignant tumor in the urinary tract and the tenth most common malignancy worldwide. Exosomes are 40–100 nm-diameter nanovesicles that are either released straight from the plasma membrane during budding or merged with the plasma membrane by multivesicular bodies. Objectives: To assess the proportion of serum and urinary Exosome levels in urinary bladder cancer patients, as well as their impact on the disease. Methods: From January 2023 to June 2023, a total of 45 samples of blood and urine were collected from individuals diagnosed with bladder cancer at the Ghazi Hariri Hospital for Specialized Surgery. They included 45 male and female patients, varying in age, as well as 45 heal

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Publication Date
Thu Dec 09 2021
Journal Name
Revista Latinoamericana De Hipertension
Synthesis, chemical hydrolysis and biological evaluation of doxorubicin carbamate derivatives for targeting cancer cell
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Publication Date
Thu Nov 30 2023
Journal Name
Iraqi Geological Journal
Inverting Gravity Data to Density and Velocity Models for Selected Area in Southwestern Iraq
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The gravity method is a measurement of relatively noticeable variations in the Earth’s gravitational field caused by lateral variations in rock's density. In the current research, a new technique is applied on the previous Bouguer map of gravity surveys (conducted from 1940–1950) of the last century, by selecting certain areas in the South-Western desert of Iraqi-territory within the provinces' administrative boundary of Najaf and Anbar. Depending on the theory of gravity inversion where gravity values could be reflected to density-contrast variations with the depths; so, gravity data inversion can be utilized to calculate the models of density and velocity from four selected depth-slices 9.63 Km, 1.1 Km, 0.682 Km and 0.407 Km.

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
SIMULATION MODEL FOR THE ASSESSMENT OF DIRECT AND INDIRECT GEOREFERENCING TECHNIQUES IN ANALYTICAL PHOTOGRAMMETRY
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This paper compares between the direct and indirect georeferencing techniques in Photogrammetry bases on a simulation model. A flight plan is designed which consists of three strips with nine overlapped images for each strip by a (Canon 500D) digital camera with a resolution of 15 Mega Pixels.

 

The triangulation computations are carried out by using (ERDAS LPS) software, and the direct measurements are taken directly on the simulated model to substitute using GPS/INS in real case. Two computational tests have been implemented to evaluate the positional accuracy for the whole model and the Root Mean Square Error (RMSE) relating to (30) check points show that th

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