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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
Wed Oct 09 2024
Journal Name
Engineering, Technology &amp; Applied Science Research
Experimental Investigation of Composite Circular Encased GFRP I-Section Concrete Columns under Different Load Conditions
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Pultruded materials made of Fiber-Reinforced Polymer (FRP) come in a broad range of shapes, such as bars, I-sections, C-sections, etc. FRP materials are starting to compete with steel as structural materials owing to their great resistance, low self-weight, and cheap maintenance costs, especially in corrosive conditions. This study aims to evaluate the effectiveness of a novel concrete Composite Column (CC) using Encased I-Section (EIS) as a reinforcement in contrast to traditional steel bars by using Glass Fiber-Reinforced Polymer (GFRP) as I-section (CC-EIS) to evaluate the effectiveness of the hybrid columns which have been built by combining GFRP profiles with concrete columns. To achieve the aims of this study, nine circular co

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Physics: Conference Series
Semi-group Ideals on prime and semiprime Γ-Near - Rings with Γ- (λ,δ) – derivations
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Abstract<p>Let h is Γ<sub>−(λ,δ) –</sub> derivation on prime Γ<sub>−</sub>near-ring G and K be a nonzero semi-group ideal of G and δ(K) = K, then the purpose of this paper is to prove the following :- (a) If λ is onto on G, λ(K) = K, λ(0) = 0 and h acts like Γ<sub>−</sub>hom. or acts like anti–Γ<sub>−</sub>hom. on K, then h(K) = {0}.(b) If h + h is an additive on K, then (G, +) is abelian.</p>
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Publication Date
Thu Feb 01 2024
Journal Name
Annals Of Fuzzy Mathematics And Informatics
Γ-KU-algebras
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In this paper, we introduce the concepts of positive implicative [resp. implicative and commutative] Γ-KU-algebras, and obtain their some properties (including characterizations) respectively and some relationships among them. Next, we propose the notions of positive implicative [resp. implicative and commutative] Γ-ideals of a Γ-KU-algebra, and deal with their some properties (including characterizations) respectively and some relationships among them. Finally, we define a topological Γ-KU-algebra and discuss its various topological structures.

Publication Date
Mon Jun 04 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and antimicrobial evaluation with DFT study for new thiazole derivatives
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Two compounds,[2-amino-4-(4-nitro phenyl) 1,3-thiazole],(4) and [2-amino-4-(4-bromo phenyl) 1,3-thiazole],(5), were synthesized by refluxing thiourea (1) with each of  para-ntiro and para-bomophanacyl bromides(2) and (3) respectively, in absolute methanol. Then, by reaction of [5] with 3,5-dinitrobenzoyl chloride in dimethylformamide (DMF) yielded  (6) .On the other hand, reaction of (4) with chloroacetyl chloride in dry benzene afforded (7), which is  upon treatment with thiourea in absolute methanol, af

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Publication Date
Thu Nov 09 2023
Journal Name
Biomedicine
Role of immunological and biochemical markers in bone turnover in type I diabetic patients in Karbala province, Iraq
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Introduction & Aim: Long-term diabetes mellitus (DM) is known to have a deleterious impact on bone health, resulting in change in bone mineral density, bone turnover, and bone quality, all of which increase the risk of fractures. The aim of. this study was to link immunological and pro-inflammatory cytokine (I.L-6, I.L-1, and TNF-alpha) markers in patients.with type 1 diabetes to Their connection to bones formation (sPINP) and bone resorption parameters (sCTX).   Materials & Methods: This study included 80 patients suffering from T1DM in the age range of 20-45 years. The patients were assayed for their biochemical (Vitamin D and HbA1c), Immunological (IL-6, IL-1 and TNF-alpha) parameters, as well as bone formation and resor

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Publication Date
Sun Dec 07 2008
Journal Name
Baghdad Science Journal
EFFECT OF HARDENING TO DROUGHT TOLERANCE ON THE MOISTURE CONTENT OF SUNFLOWER PLANT. I. MOISTURE PERCENTAGEIN ROOT AND STEM
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Two field experiments were conducted during the spring seasons of 2000,2001.The aim was to study the effect of hardening to drought tolerance on moisture percentage in root and stem of sunflower plant during growth stages . Asplit-split plots design was used with three replications.The main plots included irrigation treatments:irrigation to100%(full irrigation),75and50%of available soil water.The sub plots were the cultivars Euroflor and Flame.The sub-sub plots represented four seed soaking treatments :Control(unsoaked),soaking in water ,Paclobutrazol solution(250ppm),and Pix solution(500ppm). The soaking continued for 24 hours then seeds were dried at room temperature until they regained their original weight. Amount of water

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Publication Date
Fri Jun 05 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of the effect of Autolougues Platelet Rich Fibrin Matrix on osseointegration of the titanium implant immunohistochemical evaluation for PDGF-I&IGF-A
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Background: Platelet-rich fibrin (PRF) is a simple, low cost and minimally invasive way to obtain a natural concentration of autologous growth factors and is currently being widely experimented in different fields of medicine for its ability to aid the regeneration of tissue with a low healing potential. Fields of application are sports medicine, orthopedics, dentistry, dermatology, ophthalmology, plastic and maxillofacial surgery, etc. The rationale for using platelets in so many fields for the treatment of different tissues is because PLTs constitute a reservoir of critical GFs and cytokines, which may govern and regulate the tissue healing process that is quite similar in all kinds of tissues. Materials and Methods: Screw titanium implan

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Performance Evaluation of Mobility Models over UDP Traffic Pattern for MANET Using NS-2
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  The current study presents the simulative study and evaluation of MANET mobility models over UDP traffic pattern to determine the effects of this traffic pattern on mobility models in MANET which is implemented in NS-2.35 according to various performance metri (Throughput, AED (Average End-2-end Delay), drop packets, NRL (Normalize Routing Load) and PDF (Packet Delivery Fraction)) with various parameters such as different velocities, different environment areas, different number of nodes,  different traffic rates, different traffic sources, different pause times and different simulation times .  A routing protocol.…was exploited AODV(Adhoc On demand Distance Vector) and RWP (Random Waypoint), GMM (Gauss Markov Model), RPGM (Refere

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Publication Date
Wed Dec 01 2010
Journal Name
Iraqi Journal Of Physics
Particle-Hole State Density Calculations with Non-Equidistant Spacing Model: I. Basic Derivation
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The basic analytical formula for particle-hole state densities is derived based on the non-Equidistant Spacing Model (non-ESM) for the single-particle level density (s.p.l.d.) dependence on particle excitation energy u. Two methods are illustrated in this work, the first depends on Taylor series expansion of the s.p.l.d. about u, while the second uses direct analytical derivation of the state density formula. This treatment is applied for a system composing from one kind of fermions and for uncorrected physical system. The important corrections due to Pauli blocking was added to the present formula. Analytical comparisons with the standard formulae for ESM are made and it is shown that the solution reduces to earlier formulae providing m

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Publication Date
Sat Jan 01 2022
Journal Name
P J M H S
Synthesis and Spectro Scopic Study of Some Metal Transition Amino Organic Compounds with N-(2-OXO-1,2-Dihydropyrimidin-4- Ylcarbamothioyl) Acetamide (DPA)
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A New ligand, N-(2-oxo-1,2- Dihydropyrimidin-4- ylcarbamothioyl) Acetamide (DPA) was prepared by reaction of iso thiosyanate derivative with Cytosine. The ligand has been characterized through elemental analysis, H1 NMR, C13NMR, FT-IR, and UV Visible spectra, such ligand’s transition metal complexes have been characterized through conductivity measurement, FT-IR, UV Visible spectra and magnetic susceptibility, all the complexes of this ligand are solid crystal and molar ratio (2:1) (ligand: metal). The form of molecular for these complexes octa hedral. The general formula [M(DPA)2Cl2], where M+2 = (Mn, Co, Ni, Cu, Zn, Cd, Hg).