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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 Jan 01 2018
Journal Name
Organic & Biomolecular Chemistry
Small-molecule anticancer agents kill cancer cells by harnessing reactive oxygen species in an iron-dependent manner
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In the course of generating a library of open-chain epothilones, we discovered a new class of small molecule anticancer agents that has no effect on tubulin but instead kills selected cancer cell lines by harnessing reactive oxygen species in an iron-dependent manner.

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
A three-stage blumlein-circuit to generate transversely excited atmospheric nitrogen laser by using three spark gaps
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In this research constructed N2 laser system by use developed method of electric discharge. In this method used four step of electric discharge by using four capacitors, three spark gaps, high tension power supply varying in range from 12kV to 24 kV and three resistors, this method called three stage blumlein circuit. The breakdown time delay of these parallel spark gaps cement strong ultraviolet preionization in the laser channel, thus the result of these amendments the laser output is many doubled and is more increasing than that obtained using the one and two stage blumlein circuits. This system has been designed and operated to give pulse laser with wavelength at 337.1 nm. This laser system can operate without mirrors and optical res

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Publication Date
Wed Oct 16 2013
Journal Name
International Journal Of Pharmacy And Pharmaceutical Sciences
Effects of mucoadhesive polymers combination on the properties of lisinpril buccal tablets prepared by wet granulation method
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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Engineering
Effect of laser process an inclined surface cutting of mild steel then analysis data statistically by RSM
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The regression analysis process is used to study and predicate the surface response by using the design of experiment (DOE) as well as roughness calculation through developing a mathematical model. In this study; response surface methodology and the particular solution technique are used. Design of experiment used a series of the structured statistical analytic approach to investigate the relationship between some parameters and their responses. Surface roughness is one of the important parameters which play an important role. Also, its found that the cutting speed can result in small effects on surface roughness. This work is focusing on all considerations to make interaction between the parameters (position of influenc

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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
Effect of Diffusion Temperature on the some Electrical Properties of CdS:In Thin Films Prepared by Vacuum Evaporation
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CdS films were prepared by thermal evaporation technique at thickness 1 µm on glass substrates and these films were doped with indium (3%) by thermal diffusion method. The electrical properties of these have been investigated in the range of diffusion temperature (473-623 K)> Activation energy is increased with diffusion temperature unless at 623 K activation energy had been decreased. Hall effect results have shown that all the films n-type except at 573 and 623 K and with increase diffusion temperature both of concentration and mobility carriers were increased.

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Publication Date
Sat Jan 01 2022
Journal Name
Materials Today: Proceedings
Evaluation on processing parameter's effects on some mechanical properties of pure magnesium bulk prepared by powder metallurgy
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Publication Date
Wed Feb 01 2023
Journal Name
Chemical Data Collections
Removal of diclofenac from aqueous solution on apricot seeds activated carbon synthesized by pyro carbonic acid microwave
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Pharmaceuticals have been widely remaining contaminants in wastewater, and diclofenac is the most common pharmaceutical pollutant. Therefore, the removal of diclofenac from aqueous solutions using activated carbon produced by pyrocarbonic acid and microwaves was investigated in this research. Apricot seed powder and pyrophosphoric acid (45 wt%) were selected as raw material and activator respectively, and microwave irradiation technique was used to prepare the activated carbon. The raw material was impregnated in pyrophosphoric acid at 80◦C with an impregnation ratio of 1: 3 (apricot seeds to phosphoric acid), the impregnation time was 4 h, whereas the power of the microwave was 700 watts with a radiation time of 20 min. A series o

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
Robust Color Image Encryption Scheme Based on RSA via DCT by Using an Advanced Logic Design Approach
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Information security in data storage and transmission is increasingly important. On the other hand, images are used in many procedures. Therefore, preventing unauthorized access to image data is crucial by encrypting images to protect sensitive data or privacy. The methods and algorithms for masking or encoding images vary from simple spatial-domain methods to frequency-domain methods, which are the most complex and reliable. In this paper, a new cryptographic system based on the random key generator hybridization methodology by taking advantage of the properties of Discrete Cosine Transform (DCT) to generate an indefinite set of random keys and taking advantage of the low-frequency region coefficients after the DCT stage to pass them to

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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
A Modified Approach by Using Prediction to Build a Best Threshold in ARX Model with Practical Application
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The proposal of nonlinear models is one of the most important methods in time series analysis, which has a wide potential for predicting various phenomena, including physical, engineering and economic, by studying the characteristics of random disturbances in order to arrive at accurate predictions.

In this, the autoregressive model with exogenous variable was built using a threshold as the first method, using two proposed approaches that were used to determine the best cutting point of [the predictability forward (forecasting) and the predictability in the time series (prediction), through the threshold point indicator]. B-J seasonal models are used as a second method based on the principle of the two proposed approaches in dete

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
A Study of the generation of laser soliton from spontaneous emission by ring cavity with carbon nanotube
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We demonstrate a behavior of laser pulse grows through fiber laser inside and output cavity with a soliton fiber laser based on the multi-wall carbon nanotube saturable absorber (SA), we investigate the effects of a saturable absorber parameter on the mode-locking of a realistic Erbium fiber ring laser. Generalized nonlinear Schrodinger equation including the nonlinear effects as gain dispersion, second anomalous group velocity dispersion (GVD), self phase modulation (SPM), and two photon absorption used to describe pulse evolution. An analytical method has been used to understand and to quantify the role of the SA parameter on the propagation dynamics of pulse laser. We compute the chirp, power, width and phase of the soliton for range

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