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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
Thu Aug 07 2025
Journal Name
Journal Of Image And Graphics
Analysis Evolution of Image Caption Techniques: Combining Conventional and Modern Methods for Improvement
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This study explores the challenges in Artificial Intelligence (AI) systems in generating image captions, a task that requires effective integration of computer vision and natural language processing techniques. A comparative analysis between traditional approaches such as retrieval- based methods and linguistic templates) and modern approaches based on deep learning such as encoder-decoder models, attention mechanisms, and transformers). Theoretical results show that modern models perform better for the accuracy and the ability to generate more complex descriptions, while traditional methods outperform speed and simplicity. The paper proposes a hybrid framework that combines the advantages of both approaches, where conventional methods prod

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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
Bayes and Non-Bayes Estimation Methods for the Parameter of Maxwell-Boltzmann Distribution
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In this paper, point estimation for parameter ? of Maxwell-Boltzmann distribution has been investigated by using simulation technique, to estimate the parameter by two sections methods; the first section includes Non-Bayesian estimation methods, such as (Maximum Likelihood estimator method, and Moment estimator method), while the second section includes standard Bayesian estimation method, using two different priors (Inverse Chi-Square and Jeffrey) such as (standard Bayes estimator, and Bayes estimator based on Jeffrey's prior). Comparisons among these methods were made by employing mean square error measure. Simulation technique for different sample sizes has been used to compare between these methods.

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Engineering
Comparative Evaluation of Roundabout Capacities Methods for Single-lane and Multi-lane Roundabout
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A roundabout is a highway engineering concept meant to calm traffic, increase safety, reduce stop-and-go travel, reduce accidents and congestion, and decrease traffic delays. It is circular and facilitates one-way traffic flow around a central point. The first part of this study evaluated the principles and methods used to compare the capacity methods of roundabouts with different traffic conditions and geometric configurations. These methods include gap acceptance, empirical, and simulation software methods. Previous studies mentioned in this research used various methods and other new models developed by several researchers. However, this paper's main aim is to compare different roundabout capacity models for acceptabl

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Publication Date
Sat Aug 21 2021
Journal Name
Engineering, Technology & Applied Science Research
A Comparison between Static and Repeated Load Test to Predict Asphalt Concrete Rut Depth
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Rutting has a significant impact on the pavements' performance. Rutting depth is often used as a parameter to assess the quality of pavements. The Asphalt Institute (AI) design method prescribes a maximum allowable rutting depth of 13mm, whereas the AASHTO design method stipulates a critical serviceability index of 2.5 which is equivalent to an average rutting depth of 15mm. In this research, static and repeated compression tests were performed to evaluate the permanent strain based on (1) the relationship between mix properties (asphalt content and type), and (2) testing temperature. The results indicated that the accumulated plastic strain was higher during the repeated load test than that during the static load tests. Notably, temperatur

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Publication Date
Mon Nov 01 2021
Journal Name
Journal Of Ecological Engineering
Calibration and evaluation of aquacrop for maize (Zea Mays L.) under different irrigation and cultivation methods
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rop simulation models play a pivotal role in evaluating irrigation management strategies to improve water use in agriculture. The aim of this study is to verify the validity of the Aquacrop model of maize under the surface and sprinkler irrigation systems, and a cultivation system, borders and furrows, and for two varieties of Maze (Fajr and Drakma) At two different sites in Iraq, Babylon and Al-Qadisiyah governorates. An experiment was conducted to evaluate the performance of the Aquacrop model in simulating canopy cover (CC), biomass (B), dry yield, harvest index (HI), and water productivity (WP). The results of RMSE, R2, MAE, d, NSE, CC, Pe indicated good results and high compatibility between measured and simulated values. The highest a

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Publication Date
Mon Jul 01 2024
Journal Name
Iop Conference Series: Earth And Environmental Science
Assessment of Two Extraction Methods LLE and QUEChERS to Determine Pesticides Residues in Vegetables by Gas Chromatography
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Abstract<p>The extraction of pesticides is a critical and urgent issue in the preparation for and determination of pesticide residues. The lack of a quick, easy, and successful extraction process is the most critical and challenging problem, even if diagnostic tools have improved and pesticide residues have been better understood. This study contrasted the QuEChERS method, which uses gas chromatography with a flame ionization detector, with the LLE method, which uses liquid-liquid extraction, in order to extract pyridaben from cucumbers and spiromesifen from tomatoes. The GC-FID device was employed to ascertain the spiromesifen LOD and LOQ, which were 0.002 μg mL<sup>-1</sup> and 0.00</p> ... Show More
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Publication Date
Mon Feb 14 2022
Journal Name
Journal Of Educational And Psychological Researches
Comparison between Rush Model Parameters to Completed and Lost Data by Different Methods of Processing Missing Data
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The current study aims to compare between the assessments of the Rush model’s parameters to the missing and completed data in various ways of processing the missing data. To achieve the aim of the present study, the researcher followed the following steps: preparing Philip Carter test for the spatial capacity which consists of (20) items on a group of (250) sixth scientific stage students in the directorates of Baghdad Education at Al–Rusafa (1st, 2nd and 3rd) for the academic year (2018-2019). Then, the researcher relied on a single-parameter model to analyze the data. The researcher used Bilog-mg3 model to check the hypotheses, data and match them with the model. In addition

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Publication Date
Sat May 30 2026
Journal Name
Microbes And Infectious Diseases
Reveal by genotyping and phenotyping methods of some Metallo- Beta Lactamases genes among environmental Klebsiella pneumoniae isolates
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Background: Since carbapenems are currently the preferred treatment for severe infections brought on by multidrug-resistant bacteria which can create Extended-Spectrum β-Lactamases (ESBLs), it is extremely concerning that Gram-negative bacteria are becoming resistant to carbapenem. It has been demonstrated that Klebsiella pneumoniae produces a beta-lactamase that hydrolyses the β-lactam ring in antibiotics, making it one of the few bacteria which are currently exhibiting a high value of resistance because of changing in the organism's core genome. Methods: For the current study, 50 samples were gathered from different water sources, and based on morphological and biochemical testing, 10 isolates were determined to be K. pneumoniae. Accord

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Publication Date
Wed Nov 02 2022
Journal Name
Neuroquantology
Inhibition activity of mucilage prepared of Salvia hispanica as anti filamentary and anticancer
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An International Publisher for Academic and Scientific Journals The mucilage of white and black chia seeds were extracted and determining their contents of bioactive compounds such as tannins, glycosides, flavonoids, phenols, and studying their activity as anti-filamentary and anticancer. Results showed that tannins exist in white chia seeds with 35%while it is 38% in black seeds, flavonoids represent 0.98mg/ml in white chia seeds and 1.5 mg/ml for black seeds. Both kinds of seeds showed anti-filamentaryactivity, the inhibition ratio was 86.5% for white seeds and 97.3% for black seeds. Chia black seeds showed anticancer activity and the inhibition of the tumor muscle cell line ratio (GI%) was 34.8% at 50mg/ml concentration and 88.4%

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Publication Date
Mon Sep 11 2017
Journal Name
Journal Of Molecular Cell Biology
Sustained activation of P2X7 induces MMP-2-evoked cleavage and functional purinoceptor inhibition
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