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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N 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.

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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Conductivity Study of DTAB in Water and Ethanol-Water Mixture in the Presence and Absence of ZnSO4
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The physicochemical behaviour of dodecyltrimethylammonium bromide (DTAB) in water and ethanol-water mixture in the presence and absence of ZnSO4 were studied by measuring the conductivity at 298.15 K. The pre-micellar (S1) and post-micellar slopes (S2) were obtained and calculated the degree of dissociation (α) and the critical micelle concentration (cmc). With an increase in ethanol content, the cmc and α of DTAB increased whereas, in the presence of ZnSO4, the cmc and α decreased. By using cmc and α, thermodynamic properties as the standard free energy of micellization ( ) were evaluated. With an increase in ethanol content, the negative values of  are decreased indicating less spont

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Publication Date
Fri Aug 17 2001
Journal Name
Molecular Crystals And Liquid Crysta
Synthesis, characterization and study of mesomorphic behavior of new bent and linear core compounds containing heterocyclic rings
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The article presents the synthesis and liquid crystalline properties of some of new bent and linear core compounds containing a 1,3,4-oxadiazole, piperazine and thiazolidin-4-one rings as a central core. The new synthesized compounds were characterized by elemental analysis and FTIR, ¹HNMR and mass spectroscopy). The liquid crystalline properties were studied by polarized optical microscopy and differential scanning calorimetry. All Schiff bases compounds with 1,3,4-oxadiazole and piprzaine ring in central core presented liquid crystalline properties. The liquid crystallinity of compounds containing 1,3,4-oxadiazole and thiazolidin-4-one rings as a central core were found depending on the type of terminal substituents.

Publication Date
Wed Jul 31 2019
Journal Name
Journal Of Engineering
Comparison Study of Adsorption of Lead and Methylene Blue on Zeolite, Activated Carbon and Their Composite Materials
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In this study, composite materials consisting of Activated Carbon (AC) and Zeolite were prepared for application in the removal of methylene blue and lead from an aqueous solution. The optimum synthesis method involves the use of metakaolinization and zeolitization, in the presence of activated carbon from kaolin, to form Zeolite. First, Kaolin was thermally activated into amorphous kaolin (metakaolinization); then the resultant metakaolin was attacked by alkaline, transforming it into crystalline zeolite (zeolitization). Using nitrogen adsorption and SEM techniques, the examination and characterization of composite materials confirmed the presence of a homogenous distribution of Zeolite throughout the activated carbon.

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Publication Date
Sat Jan 25 2020
Journal Name
Indian Journal Of Forensic Medicine &amp; Toxicology
Study the Toxicity and Anticancer activity of Some New Amic Acid and Their Derivatives of Mefenamic acid
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Publication Date
Mon Jan 03 2011
Journal Name
Iraqi Journal Of Community Medicine
Effects of Tribuls terrestris (Quttub) and clomiphene citrate on ovaries of female mice; Histological and histochemical study
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Abstract: Background: Tribuls terrestris increases levels of various hormones in steroid family including testosterone, DEHA, and estrogen and for this reason improves sport performance, fertility in men and women, sexual function in men and women. There is, at present, lack of scientific confirmation of these supposed benefits. Therefore, this study aims to investigate the possible effect(s) of Tribuls terrestris on the mouse ovarian morphology and function, alone and in combination with other ovulation modulator agent (clomiphene citrate). Materials & Methods: A total of 49 sexually mature healthy Norway albino female mice were used in this study; 25 for pilot study and 24 for the experimental study. Experimental animals were divided

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Publication Date
Fri Dec 01 2017
Journal Name
International Journal Of Science And Research
Theoretical and Experimental Study of Nanofiltration and Reverse Osmosis Membranes for Removal of Heavy Metals from Wastewater
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The present work aimed to study the efficiency of nanofiltration (NF) and reverse osmosis (RO) membrane for heavy metal removal from wastewater and study the factors affecting the performance of these two membranes: feed concentrations for heavy metal ions, pressure, and flow rate. The experimental results showed, heavy metals concentration in permeate increase with raise in feed concentrations, decline with increase in flow rate. The raise of pressure, heavy metals concentration decreases for RO membrane, but for NF membrane the concentration decrease and then at high pressure increase. The rejection percentage for chromium in NF and RO is 99.7% and 99.9%, for copper is 98.4% and 99.3%, for zinc is 97.9% and 99.5%, for nickel is 97.2% and

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Publication Date
Thu Jul 01 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Diagnosis of Some Derivatives of 1,2,4-Triazole-3-Dicarboxylic Acid and Study their Biological Activity
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Newly prepared derivatives of Heterocyclic of dicarboxylic acid include 1, 2, 4-Triazoledicarboxylic acid. Thiocarbohydrazine (TCH) reacts with aliphatic and aromatic dicarboxylic acids, and when these resulting compounds interact with compounds containing a group of carbonyl they result in Schiff base, which are very important in the industrial and medical fields and the acids used (oxalic acid, succinic, terephthalic) to prepare the triazole, then the reaction with Para-chlorobenzendihaide. and some physical properties were measured for these products. The biological activity of the prepared compounds has been studied, and it has been shown that they have different effects on the bacteria, compounds prepared with Fourier Transform Infrare

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Scopus
Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Preparation and study of the structural and optical properties of Bi2S3 thin films by Spray pyrolysis method
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In this research Bi2S3 thin films have been prepared on glass substrates using chemical spray pyrolysis method at substrate temperature (300oC) and molarity (0.015) mol. Structural and optical properties of the thin films above have been studied; XRD analysis demonstrated that the Bi2S3 films are polycrystalline with (031) orientation and with Orthorhombic structure. The optical properties were studied using the spectral of the absorbance and transmission of films in wavelength ranging (300-1100) nm. The study showed that the films have high transmission within the range of the visible spectrum. Also absorption coefficient, extinction coefficient and the optical energy gap (Eg) was calculated, found that the film have direct ener

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Publication Date
Tue Dec 26 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Analytical Study of Bending Stresses and Deflections in Curved Beam Made of Laminated Composite Material
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Abstract

 

Theoretical and experimental methodologies were assessed to test curved beam made of layered   composite material. The maximum stress and maximum deflection were computed for each layer and the effect of radius of curvature and curve shape on them. Because of the increase of the use of composite materials in aircraft structures and the renewed interest in these types of problems, the presented theoretical assessment was made using three different approaches: curved beam theory and an approximate 2D strength of material equations and finite element method (FEM) analysis by ANSYS 14.5 program for twelve cases of multi-layered cylindrical shell panel differs in fibe

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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization, Antibacterial study and Efficiency of Inhibition of New di-β-enaminone Ligand and its Complexes
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Abstract<p>The new ligand [3,3’-(1,2-phenylenebis(azanediyl))bis(5,5-dimethylcyclohex-2-en-1-one)] (L) derived from 5,5-Dimethylcyclohexane-1,3-dione with 1,2-phenylenediamine was used to prepare a new chain of metal complexes of Mn(ii), Co(ii), Ni(ii), Cu(ii), Cd(ii) and Zn(ii) by inclusive formula [M(L)]Cl2. Characterized compounds on the basis of <sup>1</sup>H, <sup>13</sup>CNMR (for ligand (L)), FT-IR and U.V spectrum, melting point, molar conduct, %C, %H and %N, the percentage of the metal in complexes %M, Magnetic susceptibility, thermal studies (TGA), while its corrosion inhibition for (plain steel) in tap water is studied by weight loss. These measurements proved th</p> ... Show More
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