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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
Wed Jan 01 2020
Journal Name
Thin Solid Films
Physico-chemical properties of CrMoN coatings-combined experimental and computational studies
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n this study, Cr−Mo−N thin films with different Mo contents were synthesised via closed field unbalanced magnetron sputtering ion plating. The effects of Mo content on the microstructure, chemical bonding state, and optical properties of the prepared films were investigated by X-ray diffraction spectroscopy (XRD), X-ray photoelectron spectroscopy (XPS), field emission scanning electron microscopy, and ultraviolet-visible spectrophotometry. XRD results determined the face centered cubic (fcc) structure of pure CrN film. The incorporation of molybdenum (Mo) in the CrN matrix was confirmed by both XRD and XPS analyses. The CrMoN coatings demonstrate various polycrystalline phases including CrN, γ-Mo2N, Cr with oxides layers of MoO3, CrO3,

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Publication Date
Mon Jul 16 2018
Journal Name
Mathematics
Decomposition of Dynamical Signals into Jumps, Oscillatory Patterns, and Possible Outliers
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In this note, we present a component-wise algorithm combining several recent ideas from signal processing for simultaneous piecewise constants trend, seasonality, outliers, and noise decomposition of dynamical time series. Our approach is entirely based on convex optimisation, and our decomposition is guaranteed to be a global optimiser. We demonstrate the efficiency of the approach via simulations results and real data analysis.

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Publication Date
Mon Feb 01 2021
Journal Name
Annals Of Fuzzy Mathematics And Informatics
Topology of cubic bipolar structures and its application on Q-algebra
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In this paper, we define a cubic bipolar subalgebra, $BCK$-ideal and $Q$-ideal of a $Q$-algebra, and obtain some of their properties and give some examples. Also we define a cubic bipolar fuzzy point, cubic bipolar fuzzy topology, cubic bipolar fuzzy base and for each concept obtained some of its properties.

Publication Date
Mon Jan 01 2024
Journal Name
Medical Journal Of Babylon
Characterization and antibacterial activity of biogenic iron nanoparticles using Proteus mirabilis
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Abstract<sec> <title>Background:

The green production of iron oxide nanoparticles (FeONPs) due to its numerous biotechnological uses has attracted a lot of attention and clean and eco-friendly approaches in the medical field.

Objectives:

The objectives of this study are to demonstrate the biogenic creation of FeONPs. The search for alternative antimicrobial medicines has been prompted by growing worries about multidrug resistance.

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Publication Date
Thu Sep 08 2022
Journal Name
Chalcogenide Letters
Synthesis and characterization of Cu2S:Al thin films for solar cell applications
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In this work Nano crystalline (Cu2S) thin films pure and doped 3% Al with a thickness of 400±20 nm was precipitated by thermic steaming technicality on glass substrate beneath a vacuum of ~ 2 × 10− 6 mbar at R.T to survey the influence of doping and annealing after doping at 573 K for one hour on its structural, electrical and visual properties. Structural properties of these movies are attainment using X-ray variation (XRD) which showed Cu2S phase with polycrystalline in nature and forming hexagonal temple ,with the distinguish trend along the (220) grade, varying crystallites size from (42.1-62.06) nm after doping and annealing. AFM investigations of these films show that increase average grain size from 105.05 nm to 146.54 nm

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Publication Date
Sun Feb 24 2019
Journal Name
Iraqi Journal Of Physics
Morphology, chemical and electrical properties of CdO Nanoparticles on porous silicon
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In this paper, CdO nanoparticles prepared by pulsed laser deposition techniqueonto a porous silicon (PS) surface prepared by electrochemical etching of p-type silicon wafer with resistivity (1.5-4Ω.cm) in hydrofluoric (HF) acid of 20% concentration. Current density (15 mA/cm2) and etching times (20min). The films were characterized by the measurement of AFM, FTIR spectroscopy and electrical properties.

  Atomic Force microscopy confirms the nanometric size.Chemical components during the electrochemical etching show on surface of PSchanges take place in the spectrum of CdO deposited PS when compared to as-anodized PS.

The electrical properties of prepared PS; namely current density-voltage charact

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Publication Date
Tue Mar 01 2016
Journal Name
Journal Of Engineering
Design and Simulation of Sliding Mode Fuzzy Controller for Nonlinear System
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Sliding Mode Controller (SMC) is a simple method and powerful technique to design a robust controller for nonlinear systems. It is an effective tool with acceptable performance. The major drawback is a classical Sliding Mode controller suffers from the chattering phenomenon which causes undesirable zigzag motion along the sliding surface. To overcome the snag of this classical approach, many methods were proposed and implemented. In this work, a Fuzzy controller was added to classical Sliding Mode controller in order to reduce the impact chattering problem. The new structure is called Sliding Mode Fuzzy controller (SMFC) which will also improve the properties and performance of the classical Sliding Mode control

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Construction of Phenytoin Selective Electrodes and Its Application to Pharmaceutical Preparation
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Phenytoin selective electrodes were constructed based on penytoin-phosphotungstate (Ph-PT) complex with different plasticizers; di-butyl phosphate (DBP), tri-butyl phosphate (TBP), di-butyl phthalate (DBPH),and o-nitro phenyl octyl ether (NPOE) phthalate. The electrodes based on DBPH, ONPOE plasticizers gave Narnistain slope which are, 56.4 and 55.3mV/decade with detection limit of 1.9x10-5 M , 1.8x10-5 and concentration range 10-1 to 10-4 M and pH range 3.0 – 8.0. The electrodes based on TBP and DBP showed non-Nernistain slopes, 40.2,40.5 mV/decade for both plasticizers. Interfering of some cations was investigated and shows no interfering with electrodes response. Potentiometric methods were used for measuring phenytion in

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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of Engineering
Extraction of heavy metals from contaminated soils using EDTA and HCl
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The present study examines the extraction of lead (Pb), cadmium (Cd) and nickel (Ni) from   a contaminated soil by washing process. Ethylenediaminetetraacetic acid disodium salt (Na2EDTA) and hydrochloric acid (HCl) solution were used as extractants.  Soil washing is one of the most suitable in-situ/ ex-situ remediation method in removing heavy metals. Soil was artificially contaminated with 500 mg/kg (Pb , Cd and Ni ).  A set of batch experiments were carried out at different conditions of  extractant concentration , contact time, pH and agitation speed. The results  showed  that the  maximum removal efficiencies  of (Cd, Pb  and Ni ) were (97, 88 and 24 )&nbs

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Publication Date
Tue Aug 01 2023
Journal Name
Journal Of Materials Science: Materials In Electronics
Fabrication and characterization of CoxMn0.25−xMg0.75Fe2O4 nanoparticles for H2S sensing applications
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