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Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Using ARIMA models to forecast the volume of cargo handled in Iraqi ports An applied study in the general company of Iraqi ports
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Time series is an important statistical method adopted in the analysis of phenomena, practices, and events in all areas during specific time periods and predict future values ​​contribute to give a rough estimate of the status of the study, so the study aimed to adopt the ARIMA models to forecast the volume of cargo handled and achieved in four ports (Umm Qasr Port, Khor Al Zubair Port, Abu Flus Port, and Maqal Port(, Monthly data on the volume of cargo handled for the years (2006-2018) were collected (156) observations. The study found that the most efficient model is ARIMA (1,1,1).

The volume of go

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Publication Date
Fri Jan 24 2025
Journal Name
Plos One
Assessment of the bypass of obturation materials beyond fractured instruments after using different obturation techniques in simulated curved canals (An in-vitro study)
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This study evaluated the extent to which obturation materials bypass fractured endodontic instruments positioned in the middle and apical thirds of severely curved simulated root canals using different obturation techniques. Sixty resin blocks with simulated root canals were used, each with a 50° curvature, a 6.5 mm radius of curvature, and a length of 16.5 mm, prepared to an ISO #15 diameter and taper. Canals were shaped using ProTaper Universal files (Dentsply Maillefer) attached to an X-smart Plus endo motor (Dentsply), set at 3.5 Ncm torque and 250 rpm, up to size S2 at working length. To simulate fractures, F2 and F3 files were weakened 3 mm from the tip, then twisted to break in the apical and middle sections of the canal, re

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Publication Date
Mon Aug 01 2022
Journal Name
Inorganic Chemistry Communications
Study to molecular insight into the role of aluminum nitride nanotubes on to deliver of 5-Fluorouracil (5FU) drug in smart drug delivery
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The adsorption process of 5-Fluorouracil (5FU) drugs on Aluminum nitride nanotubes surface (AlNNTs) have been evaluated through density functional theory (DFT). The DFT results show that the interaction of AlNNTs with the F atoms of 5FU drugs is strong due to the fact that the amount of adsorption energy was about − 29.65 kcal.mol−1. Conversely, the interaction of the 5FU through O atoms with the AlNNTs was weaker due to the lower value of adsorption energy. Also, based on the values of Gibbs free energy, the 5FU adsorption on the surfaces of AlNNTs was spontaneous. In addition, based on natural bond orbital (NBO) analysis, the direction of charge transfer was from fluorine’s σ orbitals of the drug to nitrogen’s and aluminum’s n*

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Application of the Holonic Manufacturing System using the Genetic Algorithm : Case Study in Lab 7 of the General Company for the Leather Industry
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The study aims to achieve several objectives, including follow-up scientific developments and transformations in the modern concepts of the Holistic Manufacturing System for the purpose of identifying the methods of switching to the entrances of artificial intelligence, and clarifying the mechanism of operation of the genetic algorithm under the Holonic Manufacturing System, to benefit from the advantages of systems and to achieve the maximum savings in time and cost of machines Using the Holistic Manufacturing System method and the Genetic algorithm, which allows for optimal maintenance time and minimizing the total cost, which in turn enables the workers of these machines to control the vacations in th

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Publication Date
Thu Oct 01 2020
Journal Name
Journal Of Engineering
Using a novel approach to determine the pore pressure of West Qurna 15 oil well in South of Iraq
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Pore pressure means the pressure of the fluid filling the pore space of formations. When pore pressure is higher than hydrostatic pressure, it is named abnormal pore pressure or overpressure. When abnormal pressure occurred leads to many severe problems such as well kick, blowout during the drilling, then, prediction of this pressure is crucially essential to reduce cost and to avoid drilling problems that happened during drilling when this pressure occurred. The purpose of this paper is the determination of pore pressure in all layers, including the three formations (Yamama, Suliay, and Gotnia) in a deep exploration oil well in West Qurna field specifically well no. WQ-15 in the south of Iraq. In this study, a new appro

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Publication Date
Wed Aug 11 2021
Journal Name
International Journal Of Pharmaceutical Research
Evaluation of Serum Adropin Levels in Nonalcoholic Fatty Liver Disease as A Complication of Hypothyroidism In Iraqi Patients المؤلفون
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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of training in promote banking compliance monitor procedures: An applied research in a sample of Iraqi banks
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 Training has occupied a leading position in a large number of developed and developing countries alike in order to develop the skills of workers in line with the changes and developments of the era, including monitoring compliance in banks, which is one of the most important jobs in banking work to trailing and monitor the bank’s compliance with laws, regulations and instructions in order to achieve its goals Therefore, the problem of this research focuses on the following question: What is the role of training in enhancing banking compliance at the present time? In order to clarify the relationship between the main and sub-research variables, two main hypotheses and three sub-hypotheses were formulated for each hypothesis, and t

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Publication Date
Sun Jan 01 2023
Journal Name
International Journal Of Research In Social Sciences And Humanities
The Effect of Default Risk on Cash Flow Profitability Indicators: Analytical Research for a Sample of Iraqi Private Banks
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Focusing on the negative role of default risk on banks, as it is one of the most important risks facing banks, which are difficult to determine accurately, and its reflection on the indicators of profitability of cash flows. The increasing competition between banks led to an increase in the credit facilities granted by banks, and was accompanied by an increase in exposure to the risks of default, which led to an impact on the level of performance of banks in terms of achieving the required return according to the levels of high competition. Therefore, the problem of this study focused on the extent to which the risk indicators of default affect the profitability indicators of the cash flows of the banks research sample in the profit

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Publication Date
Thu Jan 04 2024
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The effect of changing the exchange rate in bank loans : Applied research on a sample of Iraqi commercial banks
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Abstract

          The aim of the research is to measure the effect of changing the exchange rate on bank loans, and in order to achieve this goal, the (official exchange rate) was chosen as an independent variable and its effect was studied on the dependent variable, which is bank credit. Commercial Gulf, Baghdad, A Shore International for Investment (and the financial indicators (growth rate of loans) and the statistical program (Eviews 12) were used to measure the impact of the exchange rate change on the bank credit of banks, the research sample for the period 2012-2022, and the research reached a group Among the conclusions, the most important of which is that the

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment of cortisol as salivary psychological stress marker in relation to temporomandibular disorders among a sample of dental students
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Background: University dental students perceived a higher level of stress prior to the final exam associated with raised salivary cortisol levels which could be considered as a useful noninvasive biomarker for measuring acute stress. Using a Helkimo anamnestic and clinical dysfunction scoring for temporomandibular disorders can give a better insight about the association of this marker and temporomandibular joint disorders. The aim of this study was to evaluation level of salivary cortisol in stressor students with temporomandibular disorder and the relation between this marker in relation to temporomandibular disorder severity. This might give a better understanding to the role of psychological stress as an etiological factor for developin

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