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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 Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method
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In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban

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Publication Date
Thu Mar 18 2021
Journal Name
Energy & Fuels
Synergistic Effect of Nanoparticles and Polymers on the Rheological Properties of Injection Fluids: Implications for Enhanced Oil Recovery
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New nanotechnology-based approaches are increasingly being investigated for enhanced oil recovery (EOR), with a particular focus on heavy oil reservoirs. Typically, the addition of a polymer to an injection fluid advances the sweep efficiency and mobility ratio of the fluid and leads to a higher crude oil recovery rate. However, harsh reservoir conditions, including high formation salinity and temperature, can limit the performance of such polymer fluids. Recently, nanofluids, that is, dispersions of nanoparticles (NPs) in a base fluid, have been recommended as EOR fluids; however, such nanofluids are unstable, even under ambient conditions. In this work, a combination of ZrO2 NPs and the polyacrylamide (PAM) polymer (ZrO2 NPs–PAM) was us

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Publication Date
Sun Jul 21 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Assessment of the Knowledge and Practice on Safe Handling of Anticancer Drugs among Pharmacists in Iraqi Healthcare Settings
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Background: Occupational exposure to hazardous drugs occurs in all aspects of anticancer drug handling. Proper recommendations and guidelines should be applied to control and reduce exposure. Objective: To assess pharmacists' knowledge and practice regarding the safe handling of anticancer drugs. Methods: A cross-sectional study was conducted at seven major hospitals in Baghdad City, Iraq, from December 2023 to February 2024. A pre-designed questionnaire was given to pharmacists who handled anticancer drugs in chemotherapy units. The questionnaire comprises sociodemographic data, knowledge of the safe handling of cytotoxic drugs and thoughts about exposure and risk, practices for safely handling cytotoxic drugs, and challenges for s

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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Studying some of mechanical properties (tensile, impact, hardness) and thermal conductivity of polymer blend reinforce by magnesium oxide
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Publication Date
Wed Jan 31 2024
Journal Name
Iraqi Geological Journal
Estimation of Rock Mechanical Properties of the Hartha Formation and their Relationship to Porosity Using Well-Log Data
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The physical and elastic characteristics of rocks determine rock strengths in general. Rock strength is frequently assessed using porosity well logs such as neutron and sonic logs. The essential criteria for estimating rock mechanic parameters in petroleum engineering research are uniaxial compressive strength and elastic modulus. Indirect estimation using well-log data is necessary to measure these variables. This study attempts to create a single regression model that can accurately forecast rock mechanic characteristics for the Harth Carbonate Formation in the Fauqi oil field. According to the findings of this study, petrophysical parameters are reliable indexes for determining rock mechanical properties having good performance p

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Publication Date
Mon Mar 15 2021
Journal Name
Egyptian Journal Of Chemistry
Solvent-free synthesis of new chalcone derivatives from 3-nitro phthalic acid and evaluation of their biological activities
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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Publication Date
Mon Dec 30 2024
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Investigating the effects of ultrasonic waves and nanosilica on the viscosity reduction of Sharqy Baghdad heavy crude oil
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The current study examines the combined impacts of ultrasonic waves and nano silica (NS) on reducing the viscosity Sharqy Baghdad heavy crude oil with an API gravity of 20.32. NS of an average particle size of 59.93 nm and 563.23 m²/g surface area were produced utilizing the sol-gel technique from Iraqi sand. The XRD analysis indicates the existence of an amorphous silica, the SEM analysis showed that NS tends to agglomerate, and the FTIR spectra exhibited the presence of siloxane and silanol groups. In addition, the TGA analysis demonstrated a total weight loss of 15.62%, validating the thermal stability of the NS. The experiments included a study of the impact of ultrasonic power, exposure time, duty cycle, temperature, and the c

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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Engineering
The Effect of Cement and Admixture Types on the Resistance of High Performance Concrete to Internal Sulphate Attack
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This work is concerned with the study of the effect of cement types, particularly OPC and SRPC, which are the main cement types manufactured in Iraq. In addition, study the effect of mineral admixtures, which are HRM and SF on the resistance of high performance concrete (HPC) to internal sulphate attack. The HRM is used at (10%) and SF is used at (8 and 10)% as a partial replacement by weight of cement for both types. The percentages of sulphate investigated are (1,2 and 3)% by adding natural gypsum as a partial replacement by weight of fine aggregate. The tests carried out in this work are: compressive strength, flexural strength, ultrasonic pulse velocity, and density at the age of 7, 28, 90 and 120 days.

The r

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Publication Date
Tue Nov 01 2016
Journal Name
Journal Of Engineering
Effect of Electrical Discharge Machining and Shot Blast Peening Parameters on Fatigue Life of AISI D2 Die Steel
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The present paper deals with studying the effect of electrical discharge machining (EDM) and shot blast peening parameters on work piece fatigue lives using copper and graphite electrodes. Response surface methodology (RSM) and the design of experiment (DOE) were used to plan and design the experimental work matrices for two EDM groups of experiments using kerosene dielectric alone, while the second was treated by the shot blast peening processes after EDM machining. To verify the experimental results, the analysis of variance (ANOVA) was used to predict the EDM models for high carbon high chromium AISI D2 die steel. The work piece fatigue lives in terms of safety factors after EDM models were developed by FEM using ANSY

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Publication Date
Sun Dec 30 2018
Journal Name
Journal Of Engineering
Investigation of R134a Flow Boiling Heat Transfer and Pressure Drop in the Evaporator Test Section of Refrigeration System
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This paper presents an experimental and theoretical analysis to investigate the two-phase flow boiling heat transfer coefficient and pressure drop of the refrigerant R-134a in the evaporator test section of the refrigeration system under different operating conditions. The test conditions considered are, for heat flux (13.7-36.6) kW/m2, mass flux (52-105) kg/m2.s, vapor quality (0.2-1) and saturation temperature (-15 to -3.7) ˚C. Experiments were carried out using a test rig for a 310W capacity refrigeration system, which is designed and constructed in the current work. Investigating of the experimental results has revealed that, the enhancement in local heat trans

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