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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
Sun Apr 29 2018
Journal Name
Iraqi Journal Of Science
FIA– Spectrophotometric methods for the determination of Naringenin in supplements and urine samples using diazotization coupling reactions
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Direct FIA methods for estimation of Naringenin (NG) in different samples were proposed. These methods are based on diazotization coupling reactions of two reagents: method (A) p-chloroaniline (PCA) and method (B) procaine hydrochloride (PRH) with NG in basic medium. Yellow dyes with maximum absorption at 416 and 415 nm were formed respectively. Calibration curves were constructed over different NG concentrations, linearity was from 1- 70 and 1- 40 µgmL-1 with detection limits of 0.55 and 0.24 µgmL-1 for (A) and (B) respectively. All analytical variables involved in the FIA procedure were evaluated and optimized. The established methods were successfully applied for the determination of NG in its supplements and u

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Publication Date
Fri Oct 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of some of reliability and Hazard estimation methods for Rayleigh logarithmic distribution using simulation with application
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The question of estimation took a great interest in some engineering, statistical applications, various applied, human sciences, the methods provided by it helped to identify and accurately the many random processes.

In this paper, methods were used through which the reliability function, risk function, and estimation of the distribution parameters were used, and the methods are (Moment Method, Maximum Likelihood Method), where an experimental study was conducted using a simulation method for the purpose of comparing the methods to show which of these methods are competent in practical application This is based on the observations generated from the Rayleigh logarithmic distribution (RL) with sample sizes

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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
A Comparison between Methods of Laplace Estimators and the Robust Huber for Estimate parameters logistic regression model
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The logistic regression model regarded as the important regression Models ,where of the most interesting subjects in recent studies due to taking character more advanced in the process of statistical analysis .                                                

The ordinary estimating methods is failed in dealing with data that consist of the presence of outlier values and hence on the absence of such that have undesirable effect on the result.    &nbs

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Multistage and Numerical Discretization Methods for Estimating Parameters in Nonlinear Linear Ordinary Differential Equations Models.
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Many of the dynamic processes in different sciences are described by models of differential equations. These models explain the change in the behavior of the studied process over time by linking the behavior of the process under study with its derivatives. These models often contain constant and time-varying parameters that vary according to the nature of the process under study in this We will estimate the constant and time-varying parameters in a sequential method in several stages. In the first stage, the state variables and their derivatives are estimated in the method of penalized splines(p- splines) . In the second stage we use pseudo lest square to estimate constant parameters, For the third stage, the rem

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Publication Date
Wed Oct 28 2020
Journal Name
Iraqi Journal Of Science
Optimization of Lovastatin Production from A Local Isolate of Aspergillus terreus A50 in Solid State Fermentation by Classical and Statistical Methods
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Lovastatin is one of the most important compounds that is produced from some filamentous fungi, being employed in the reduction of hypocholesterolemia. The results of screening, after the collection of seventy-three local fungal isolates from different areas, demonstrated that the local isolate Aspergillus terreus A50 was the best isolate for lovastatin production, with a concentration of 12.66 µg/ml, through the submerged fermentation. Lovastatin produced from A. terreus A50 showed antimicrobial activities against a Candida albicans isolate. Solid state fermentation (SSF) was the best system to produce the highest yield of lovastatin by A. terreus A50 as compared to the submerged fermentation (SmF)

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Publication Date
Mon Nov 04 2019
Journal Name
Applied Physics Letters
Stability of organic permeable base transistors
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Organic Permeable Base Transistors (OPBTs) reach a very high transit frequency and large on-state currents. However, for a later commercial application of this technology, a high operational stability is essential as well. Here, the stability of OPBTs during continuous cycling and during base bias stress is discussed. It is observed that the threshold voltage of these transistors shifts toward more positive base voltages if stressed by applying a constant potential to the base electrode for prolonged times. With the help of a 2D device simulation, it is proposed that the observed instabilities are due to charges that are trapped on top of an oxide layer formed around the base electrode. These charges are thermally released after rem

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Publication Date
Sun Oct 01 2017
Journal Name
International Journal Of Hydrogen Energy
Determination of best possible correlation for gas compressibility factor to accurately predict the initial gas reserves in gas-hydrocarbon reservoirs
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Gas compressibility factor or z-factor plays an important role in many engineering applications related to oil and gas exploration and production, such as gas production, gas metering, pipeline design, estimation of gas initially in place (GIIP), and ultimate recovery (UR) of gas from a reservoir. There are many z-factor correlations which are either derived from Equation of State or empirically based on certain observation through regression analysis. However, the results of the z-factor obtained from different correlations have high level of variance for the same gas sample under the same pressure and temperature. It is quite challenging to determine the most accurate correlation which provides accurate estimate for a range of pressures,

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Publication Date
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
The genetic inhibition of some pathogenic bacterial isolates related to Enterobacteriaceae by using Different leaves extracts of Cider (Nabag) Zizyphus spina-christa
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The plant Zizyphus spina-christa grows wildly in the middle and southern of Iraq locally named Nabag. In this study the antibacterial activity of several different plant extract (alcoholic hot and cold extract 80%, aqueous hot and cold extract) was tested against some gram negative bacteria that related to Enterobacteriacea as follow; Pseudomonas aeruginosa, Escherchia coli Proteus mirabilis, Serratia mercesence,. Aeromonas sp, Klebsiella pneumoniae ,Shigella sp, Salmonella enteritidis (134), S. typhi(97), S. typhimurium (300) , S. typhi, . The results showed that efficient method of extract was alcoholic hot extract from other extract methods that are used in this study. The detection of active compound in crude extracts of the leaves show

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Publication Date
Tue Mar 26 2019
Journal Name
Iraqi Journal Of Science
Classical and Statistical Optimization by Response Surface Methodology For Enhancing Biomass and Bacteriocin Production by Lactobacillus Plantarum
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Response surface methodology (RSM) based on central composite design was successfully applied to redesign MRS media for maximizing both biomass and bacteriocin production from Lactobacillus plantarum NH40. First, glucose and yeast extract were chosen as the best carbon and nitrogen sources based on classical optimization results of one factor at time which also revealed the possibility of eliminating peptone and meat extract from the original composition of medium without affecting the growth and bacteriocin production. Statistical experimental design based on a regression model generated using the Design expert 7 software showed that the optimum concentrations of glucose, yeast extract, tween80, NH4Cr, CH

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Publication Date
Fri Oct 16 2020
Journal Name
Int J Energy Res
Structural, electronic and optoelectronic properties of AB5C8 (A = Cu/Ag; B = In and C = S, Se and Te) compounds
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Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption

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