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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 01 2021
Journal Name
Baghdad Science Journal
Experimental and Theoretical Study of Neomycin Sulfate as Corrosion Protection for Titanium in Acid Media
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        The experimental and theoretical methods were studied for inhibition of the corrosion titanium in HCl by using neomycin sulfate drug. The results of neomycin sulfate drug had good corrosion protection for titanium in hydrochloric acid and the inhibition efficiency (%IE) increasing with increasing concentration of drug because the neomycin sulfate drug had adsorption from acid solution on surface of titanium metal. The program of hyperchem-8.07 was used for theoretical study of the drug by molecular mechanics and semi-empirical calculations. Quantum chemical was studied drug absorption and electron transferred from the drug to the Titanium metal, also inhibition potentials of drug attachment with the (LUMO-HOMO) energy gap,

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study the Optimization of Petroleum Refinery Wastewater Treatment by Successive Electrocoagulation and Electro-oxidation Systems
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In this study, successive electrocoagulation (EC) and electro-oxidation (EO) processes were used to minimize some of the major pollutants in real wastewater, such as organics (detected by chemical oxygen demand (COD)), and turbidity. The wastewater utilized in the present study was collected from the Midland Refinery Company in Baghdad-Iraq. The performance of the successive batch EC-EO processes was studied by utilizing Graphite and Aluminum (Al) as monopolar anode electrodes and stainless steel (st.st.) as the cathode. The Taguchi experimental design approach was used to attain the best experimental conditions for COD reduction as a major response. Starting from chemical oxygen demand COD of (600 ppm), the effects of current densi

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis , characterization and biological activity study of N-substituted sulfonamido maleimides substituted with different heterocycles
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Eighteen new cyclic imides (maleimides) conncted to benzothiazole moiety through sulfonamide group were synthesized via multistep synthesis.The first step involved preparation of two maleamic acids N-phenylmaleamic acid and N-benzylmaleamic acid via reaction of maleic anhydride with aniline or benzyl amine.Dehydration of the prepared amic acids by treatment with acetic anhydride and anhydrous sodium acetate in the second step afforded N-phenylmaleimide and N- benzyl maleimide which in turn were treated with chlorosulfonic acid in the third step to afford 4-(N-maleimidyl) phenyl sulfonyl chloride and 4-(N-maleimidyl) benzyl sulfonyl chloride respectively.In the Fourth step of this work each one of the two prepared maleimidyl sulfonyl chlorid

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Engineering
Experimental Study on Tribological Characteristics of AA 6061 Alloy Reinforced with Al2O3 and B4C Particles
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Two different composite materials were prepared by stir casting method of AA 6061 alloy as a matrix reinforced with two addition different ceramic materials Al2O3 and B4C of grain size   20 µm by 2.5, 5, 7.5 and10% in weight. The composite material with aluminum alloy as a matrix possesses a unique mechanical properties such as: high specific strength and hardness, low density, and high resistance to corrosion and friction wear. This composite is widely used in automotive parts space and marine applications.

Pin-on-disc technique was used to calculate the wear rate for each addition of Al2O3 and B4C particles. Rockwell hardness test and

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Publication Date
Thu Jun 01 2017
Journal Name
Journal Of Al-nahrain University Science
Synthesis and Biological Activity Study of New Some Schiff Bases Derived From D-Erythroascorbic Acid
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Publication Date
Sun Feb 15 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Quantitative assessment of Mutans Streptococci adhesion to coated and uncoated orthodontic archwires(In vitro study)
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Background: The development of orthodontic biomaterials that attract less biofilm has been a goal for decades. Adhesion and colonization of cariogenic streptococci are considered to play key roles in the development of enamel demineralization related to orthodontic materials. The aim of this study was to quantitatively evaluate the Mutans streptococci adhesion to coated orthodontic archwires (Epoxy and Teflon) and uncoated archwires (stainless steel and nickel-titanium) with respect to incubation time in the presence and absence of saliva. Material and Method: Six types of archwires stainless steel and nickel titanium with two type of coating (Epoxy, Teflon) were used in this study. Twelve specimens of each archwire were incubated in steri

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Publication Date
Sat May 30 2020
Journal Name
Neuroquantology
Synthesis and Study NiO Charactrization of Extract from Green Tea Plant Prepared by Chemical Method
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Publication Date
Sun Sep 25 2022
Journal Name
Hiv Nursing
BIOSYNTHESIS OF SILVER / SILVER CHLORIDE NANOPARTICLES BY IRAQI PROPOLIS AND STUDY THE ANTI – BACTERIAL ACTIVITY
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Sliver / Sliver chloride is as old used from human but the sliver / sliver chloride nanoparticles have only recently been recogenized. They have used in medicin and agiculture. In the present study have been investigation the effecte biosynthesis Sliver / Sliver chloride nanoparticles as antibacterial by demonstrated that Ag / AgCl NPs arrest the growth of many bacterial: S.typhimurium, k. pneumonia. S. aureus, L.monocytogenes, B. Anthracis, E. coli, C. frundi, S. Pneumonia, P. Aeruginosa. The elements compestion and crystallization panal of biosynthesized nanoparticles were chracterazated by FTIR, XRD and SEM. From XRD, It is confirmed the synthesized nanoparticles contain Sliver / Sliver chloride elements. Synthesized Ag / AgCl NPs showed

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study the Optimization of Petroleum Refinery Wastewater Treatment by Successive Electrocoagulation and Electro-oxidation Systems
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In this study, successive electrocoagulation (EC) and electro-oxidation (EO) processes were used to minimize some of the major pollutants in real wastewater, such as organics (detected by chemical oxygen demand (COD)), and turbidity. The wastewater utilized in the present study was collected from the Midland Refinery Company in Baghdad-Iraq. The performance of the successive batch EC-EO processes was studied by utilizing Graphite and Aluminum (Al) as monopolar anode electrodes and stainless steel (st.st.) as the cathode. The Taguchi experimental design approach was used to attain the best experimental conditions for COD reduction as a major response. Starting from chemical oxygen demand COD of (600 ppm), the effects of current density (C

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Publication Date
Wed Dec 30 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Preparation, Characterization and Ex vivo Permeability Study of Transdermal Apixaban O/W Nanoemulsion Based Gel
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This study designed to prepare ultrafine apixaban (APX) o/w nanoemulsion (NE) based gel with droplet size below 50 nm as a good method for transdermal APX delivery without using permeation enhancer, alternatively, the formulation components itself act as permeation enhancer. APX, a potent oral anticoagulant drug that selectively and directly inhibit coagulation factor Xa, was selected as a good candidate for transdermal delivery as it displays poor water solubility (0.028 mg/mL) and low bioavailability (50%). APX-NE gel was prepared using triacetin, triton-x-100 and carbitol as oil phase, surfactant and cosurfactant respectively, while Carbopol 940 used as a gelling agent. Ex vivo permeation of APX-NE gel through human stratum c

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