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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
Fri Mar 31 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Experimental Study for Commercial Fertilizer NPK (20:20:20+TE N: P: K) in Microalgae Cultivation at Different Aeration Periods
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Recently, microalgae have become a promising source in the production of biofuel. However, the cost of production is still the main obstacle to develop of this type of source. Although there are many extensive studies on the requirements provided for the cultivation of the microalgae, the study of the process, via the variables that affect the cultivation of microalgae, being still one of the important tasks to improve the production of biofuel. The present article is a serious attempt to investigate of use commercial fertilizer NPK (20:20:20+TE N: P: K) as considered a cheap nutrient medium in growth Chlorella vulgaris by comparison with traditional nutrient (Chu.10 medium). In addition, the current study addresses effect of di

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Publication Date
Mon Jun 17 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation and Characterization of Some Metal Complexes of the New Ligand : 2-[ 2-(5- Methyl benzothiazolyl )azo] -4-Methyl phenol ( 5-Me-BTAC ).
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 This work reports the synthesis and characterization of some Co(111), Ni(11), Cu(11), Zn(l 1), Cd(1 1) and Hg(11) chelates of the new benzothia-zolylazo Ligand ( 5-Me-BTAC ) . The compounds were Characterized by IR , electronic spectroscopy, magnetic susceptibility ,elemental analysis and molar conductance measurements . The elemental analysis suggest the formula [ ML2 ] x.nH2O where x=Cl , n=1 for M= Co(111) and x=o , n=o for the remaining metal ions Electronic spectra and magnetic susceptibility data has supported the proposed octahedral geometry of Co(111) Ni(11) and Cu(1 I) Complexes. Conductivity measurements refer to nonionic structure of these Complexes except of Co(111) .

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis, characterization and antimicrobial Studies of complexes of some metal ions with 5(2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole
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A new series of Fe (III) , Co (II) , Ni (II) and Cu (II) complexes of the Schiff base, 5 (2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole were prepared and characterized .The imine behaves as a bidentate. The nature of bonding and the stereochemistry of the complexes were deduced from metal analyses, infrared, electronic spectra,magnetic susceptibility and conductivity measurements, an octahedral geometry was suggested for all complexes except the copper complex has a square planar geometry .preliminary in vitro tests for antimicrobial activity show that all the prepared compounds except iron complex display good activity to gram positive Staphelococcus aures and gram negative Escherchia coli.

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Publication Date
Sun Jun 03 2012
Journal Name
Baghdad Science Journal
On The Queuing System M/Er/1/N
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In this paper the queuing system (M/Er/1/N) has been considered in equilibrium. The method of stages introduced by Erlang has been used. The system of equations which governs the equilibrium probabilities of various stages has been given. For general N the probability of j stages of service are left in the system, has been introduced. And the probability for the empty system has been calculated in the explicit form.

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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
A Study of Crystallographic and DC Electrical Characteristics of PPy/Ag Nanocomposites
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ABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction.  PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductiv

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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
A Study of Crystallographic and DC Electrical Characteristics of PPy/Ag Nanocomposites
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ABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction.  PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductivity displayed an

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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Empirical Formula for Neutron Yield for (α,n) Reactions from 63cu and 65cu
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  The calculated neutron yields from (α, n) reactions are very important in analyzing radiation shielding of spent fuel storage, transport and safe handling. The cross sections of 63Cu (α, n) 66Ga and 65Cu (α, n) 68Ga reactions are calculated for different α-energies using different sets of programs using Matlab language. The values deduced energy is from threshold to Eα= 30 MeV and to Eα= 40 MeV for 63Cu (α, n) 66Ga and 65Cu (α, n) 68Ga respectively. The weight average cross section was then  used to calculate the neutron yields y0 (n/106α) for each reaction .The empirical formula was then suggested to calculate total neutron yield to each isotope.
 

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Publication Date
Wed May 17 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some Mixed-Ligand Complexes Containing N-Acetyl Tryptophan and αPicoline with Some Metal Salts
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Some metal ions (Mn+2, Fe+2, Co+2,Ni+2,Cu+2 and Cd+2) complexes of  N-acetyl Tryptophan (AcetrpH) and  α-Picoline (α-Pic) have been synthesized and characterized on the basis of their FTIR,UV-Vis spectroscopy , conductivety measurements , magnetic susceptibility.  From the results obtained, the following general formula has suggested for the prepared complexes.            [M+2(Acetrp)2(α-Pic)2]. XH2O Where  M = Mn+2, Fe+2, Co+2,Ni+2,Cu+2 and Cd+2                         X =  0  ,    0   ,  &nb

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Publication Date
Wed Oct 20 2021
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Some Topological and Polynomial Indices (Hosoya and Schultz) for the Intersection Graph of the Subgroup of〖 Z〗_(r^n )
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         Let  be any group with identity element (e) . A subgroup intersection graph of  a subset  is the Graph with V ( ) =  - e and two separate peaks c and d contiguous for c and d if and only if      , Where  is a Periodic subset of resulting from  . We find some topological indicators in this paper and Multi-border (Hosoya and Schultz) of   , where    ,  is aprime number.

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Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Highly Thermally Stable and Biologically Active Compounds Prepared To Be Polymer Stabilizers Consisting Of a Schiff Base and Its Complexes Derived From 2-Hydroxynaphthaldehyde
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Antibiotic resistance has been a growing worldwide public health issue. The World Health Organization (WHO) has stated that the search for new antibiotics is slow, while antibiotic resistance is growing. WHO has also declared that antibiotic resistance is one of the top 10 global public health threats facing humanity in the 21st century. Therefore, this review discusses the potential of metal-based drugs as antibacterial agents from the period of the early 2000s to date. The review reveals that a lot of preliminary work has been done to assess these as potential drugs. However, their mode of action is faintly described. Furthermore, a few examples of metal-based drugs assessed for their modes of action are described. These compounds are ide

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