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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
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
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Charge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes

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Publication Date
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Study the Effect of Graphene on the Contact Angle, Water Absorption and Thermal Stability ( TGA ,DSC) for Blend (Epoxy & Repcoat ZR)
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In this study, polymeric coating was developed by incorporating nano graphene in the polymer blend with applications to oil storage tanks. The oil storage tanks samples were brought from the oil Pipeline Company / Doura refinery in Baghdad. The coating polymer was formed with a blend (epoxy resin and repcoat ZR). The proportion of mixing the mixture was 3:1:1 epoxy resin 21.06 gm: repcoat ZR 10.53 gm: hardener 10.53 gm. The blend/graphene was prepared using in stui-polymerization method with different weight percentage 1, 3, 5, and 7 wt % added to blend. The resulting solution was put in a glass tube on a magnetic stirrer for one hour at a temperature of 40 °C. The result of contact angle and wate

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Publication Date
Sun Sep 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
The Role Of The economic And External Factors In Selecting Aggregate Planning Alternatives For Workforce Case Study In Yarmouk Teaching Hospital
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The research aimed to achieve many objectives represented in two variables, which are the impacted factors and the aggregate planning alternatives of workforce in Educational Al- yarmouk Hospital , This research started from a problem focused on finding solutions to the demand’s  fluctuation  or the energy limitation while the study importance is emerged from diagnosis the suitable strategy and adopt the suitable alternatives due to their importance in meeting the demand for the health service submitted by the hospital .This study  based on choosing assumptions of connection relationship and the impact among the mentioned variables in the(surgery and internal diseases) departments. The research is dependent on ch

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Publication Date
Fri Dec 02 2022
Journal Name
Periodicals Of Engineering And Natural Sciences
Histological and immunohistochemical study of thyroid gland in Caucasian squirrel (Sciurus anamalus) (Gmelin, 1778) by using marker (Anti-Thyroglobulin, Code IR5090)
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The current study is designed to investigate the histological and immunohistochemical characteristics of the thyroid gland in adult male Sciurus anamalus. This study found that the thyroid gland of the Caucasian squirrel is located in the neck area, below the larynx, on both sides of the trachea. It has two lobes (right and left) with cylindrical shape. The histological studies revealed that the thyroid gland is surrounded by a capsule which consists of connective tissue and forming of two layers which are outer layer and inner layer, and a layer of adipose tissue appears overlapping the outer layer. The inner tissue of the gland consists of follicles with different shapes and sizes, and is lined with simple cuboidal epithelial tissue (foll

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Publication Date
Thu Nov 22 2018
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Finite Elements Analysis Study of Warming Effect on Deboned Force for Embedded NiTinol Wire into Linear Low Density Polyethylene
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This study presents the debonding propagation in single NiTi wire shape memory alloy into linear low-density polyethylene matrix composite the study of using the pull-out test. The aim of this study is to investigate the pull-out tests to check the interfacial strength of the polymer composite in two cases, with activation NiTinol wire and without activation. In this study, shape memory alloy NiTinol wire 2 mm diameter and linear fully annealed straight shape were used. The study involved experimental and finite element analysis and eventually comparison between them. This pull-out test is considered a substantial test because its results have a relation with behavior of smart composite materials. The pull-out test was carried out by a u

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Evaluation of Amygdalin (B17) and Cucurbita pepo (Pumpkin seed) Activity Against Blastocystis from Diarrheic Patients in Baghdad, Iraq: in Vitro Study
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Blastocystis is a ubiquitous human and animal protozoa that inhabit the gastrointestinal tract. Metronidazole is considered the standard drug for the treatment of Blastocystis infection; however, there is growing evidence of treatment failure, hazardous side effects, and appearance of strains resistant to metronidazole. In the last era, many studies have been implicated in the quest for new treatments for Blastocystis infection, especially natural products. Attention has been focused on the effect of Amygdalin (B17) and pumpkin seed on eradicating parasitic infections. The current work was built up to explore the in vitro efficacy of two natural compounds, Amygdalin (B17) and pumpkin seeds against

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Publication Date
Fri Apr 21 2023
Journal Name
Aip Conference Proceedings
Study the contrast of thermal expansion behavior for PMMA denture base, single and hybrid reinforced using the thermomechanical analysis technique (TMA)
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This research investigated the effect of adding two groups of reinforcement materials, including bioactive materials Hydroxyapatite (HA) and halloysite nanoclay and bioinert materials Alumina (AL2O3) and Zirconia (ZrO2), each of them with various weight ratios (1,2,3,4 &5)% to the polymer matrix PMMA. The best ratios were selected, and then a hybrid was preparing Composite red from the best ratios from each group. Thermal properties, including thermal conductivity and Thermomechanical Analysis (TMA) technology, have been studied. The results showed that adding 3% Hydroxyapatite (HA) and 5% halloysite nanoclay to the polymethacrylate (PMMA) mer leads to an increase in thermal conductivity. It was also found from the Thermomechanical Analysis

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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Study the contrast of thermal expansion behavior for PMMA denture base, single and hybrid reinforced using the thermomechanical analysis technique (TMA)
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Publication Date
Sun Feb 08 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Phototoxic effect of visible blue light on Aggregatibacter actinomycetemcomitans and Porphyromonas gingivalis in patients with chronic periodontitis (An in-vitro study)
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Background: The aim of this study was to determine phototoxic effect of visible blue light on anaerobic periodontal pathogens namely Aggregatibacter actinomycetemcomitans and Porphyromonas gingivalis. Materials and methods: Strains of Aggregatibacter actinomycetemcomitans and Porphyromonas gingivalis were isolated from pockets of systemically healthy patients aged between 35-55 years old with pocket depths of 5-6 mm, the bacteria cultured on special blood Agar plates solid media, then subjected to visible blue light emitted from commercially available light cure devise (LED curing light); that emits blue light (400-500nm) of 1000mw energy at different periods of time exposures, then the CFU of each plate was measured by direct colony count

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Publication Date
Wed Dec 01 2021
Journal Name
Gene Reports
The molecular study for evaluation the antibiotic resistance of Escherichia coli and Klebsiella pneumoniae bacteria isolated from urinary tract infection patients
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Urinary tract infection is a bacterial infection that often affects the bladder and thus the urinary system. E. coli is one of the leading uropathogenic bacteria that cause urinary tract infections. Uropathogenic E. coli is highly effective and successful in causing urinary tract infections through biofilm formation and urothelial cell invasion mechanisms. Other organisms that cause urinary tract infections include members of the Enterobacteriaceae family, streptococci and staphylococci species and perch. In addition, K.penumoniae is another important gram-negative bacterium that causes urinary tract infections. With the PCR technique, unseen bacterial species can be detected using standard clinical microbiology methods. In this study, the

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