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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Mon Jan 01 2018
Journal Name
Matec Web Of Conferences
Possibility of reusing Al-Machraya River for feeding Hawizeh marsh
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Al Machraya River was considered as one of the water feeders of Hawizeh Marsh. In 1986, the outlet of this river into the marsh was blocked and the river was used as a main channel for the East Tigris Irrigation Project near Kalat Salih. This causes significant decrease in the available water supply sources, deterioration in the water quality distribution patterns and increasing the stagnation areas within the marsh. This research aims to study the possibility of reusing this river for feeding Hawizeh Marsh. A frequency analysis study was carried out to study the maximum and minimum probable water level (MMPWL) of Tigris River at the upstream of Kalat Salih Barrage. Six statistical models; Normal distribution, Log-Normal type II, Lo

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Publication Date
Tue Feb 28 2017
Journal Name
Journal Of Engineering
Estimation of Lifting Capacity for Selected Wells in Rumaila Field
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          This paper deals with studying the effect of hole inclination angle on computing slip velocity and consequently its effect on lifting capacity. The study concentrates on selected vertical wells in Rumaila field, Southern Iraq. Different methods were used to calculate lifting capacity. Lifting capacity is the most important factor for successful drilling and which reflex on preventing hole problems and reduces drilling costs. Many factors affect computing lifting capacity, so hence the effect of hole inclination angle on lifting capacity will be shown in this study. A statistical approach was used to study the lifting capacity values which deal with the effect of hole

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Publication Date
Sun Jan 01 2017
Journal Name
Ieee Access
On Computational Aspects of Tchebichef Polynomials for Higher Polynomial Order
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Publication Date
Tue Aug 01 2017
Journal Name
Iosr Journal Of Dental And Medical Sciences (iosr-jdms)
Utilizing Home Pregnancy Test Kits for Diagnosis of Leaking Liquor
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Before the start of delivery, any membranes rupture could be named as a premature rupture of membranes (PROM), which may need special obstetrical interactions to minimize perinatal complications, it is important topromptly diagnose PROM, the method used should be accurate, cheap, simple, and widely available. This was exactly the idea behind this study to use an ordinary pregnancy test kit aiming to confirm presence of PROM.Over a 6 months’ period, 60 pregnant women with a history of leaking liquor and a positive speculum examination for amniotic fluid pooling were collected prospectively and compared with other 60 women (control group) with uneventful pregnancy. Majority of patients with positive leaking liquor signs and symptoms had a p

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Publication Date
Sun Sep 01 2024
Journal Name
Iraqi Journal Of Physics
Synthesis of PPy-MnO2 Nanocomposite for Utilization in Supercapacitor Applications
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Polypyrrole (PPy) nanocomposites were prepared using chemical oxidation and were combined with manganese oxide (MnO2) nanoparticles. The PPY-MnO2 nanocomposite was synthesized by integrating PPy nanofibers with varying volume ratio percentages of MnO2 dopant (10, 30, and 50% vol. ratio). The structural features of the PPy and PPy-MnO2 nanocomposite were investigated using X-ray diffraction (XRD).  Fourier transfor infrared (FTIR) spectroscopy was used to demonstrate the molecular structures of primary materials and the final product of PPy, MnO2, and PPy- MnO2 nanocomposites. Field Emission Scanning Electron Microscopy (FESEM) showed that the morphology of PPy consisted of a network of nanofibers. Increasing the volume ratios of ma

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Numerical Modeling of Renal Ionic Equilibrium for Implantable Kidney Applications
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The human kidney is one of the most important organs in the human body; it performs many functions
and has a great impact on the work of the rest of the organs. Among the most important possible treatments is
dialysis, which works as an external artificial kidney, and several studies have worked to enhance the
mechanism of dialysate flow and improve the permeability of its membrane. This study introduces a new
numerical model based on previous research discussing the variations in the concentrations of sodium,
potassium, and urea in the extracellular area in the blood during hemodialysis. We simulated the differential
equations related to mass transfer diffusion and we developed the model in MATLAB Simu

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Publication Date
Sat Feb 21 2026
Journal Name
Journal Of College Of Law For Legal And Political Sciences
Management&#39;s responsibility for breach of investment administrative contracts
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Effect of growth regulators on responsible rooting for two varieties
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Conducted two trials separate plants Defla first two seasons, 1998 and 1999 to test the susceptibility Altgveria three varieties including Azharha colored white and pink Qati and pink Qtmr and second seasons 1999 and 2000, two types color Azhaarhama white and pink Qati treated mind half-timbered two types of Alaoxinat IBA and NAA and three concentrations as well as repeatersAdhrt results low Almaah rooting

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Publication Date
Tue Sep 01 2020
Journal Name
Al-khwarizmi Engineering Journal
Prediction of Creep-Fatigue Interaction Damage for Polyamide 6,6 Composites
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    This paper aims to study the damage generated due to creep-fatigue interaction behaviors in solid polyamide 6,6 and its composites that include 1%wt of carbon nanotubes or 30% wt short carbon fiber prepared by an injection technique. The investigation also includes studying the influence of applied temperatures higher than the glass transition temperatures on mechanical properties. The obtained results showed that the addition of reinforcement materials increased all the mechanical properties, while the increase in test temperature reduced all mechanical properties, especially for polyamide 6,6. The creep-fatigue interaction resistance also improved due to the addition of reinforcement materials by inc

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Engineering
Thermal Performance Analysis of Compact Heat Exchangers for Thermoelectric Generators
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The efficiency of internal combustion engines (ICE) is usually about thirty percent of the total energy of the fuel. The residual energy is lost in the exhaust gas, the lubrication, and the cooling water in the radiators. Recently much of the researcher’s efforts have focused on taking advantage of wasted energy of the exhaust gas. Using a thermoelectric generator (TEG) is one of the promising ways. However, TEG depends entirely on the temperature difference, which may be offered by the exhaust muffler. An experimental test has been conducted to study the thermal performance of a different muffler internal design. The researchers resort to the use of lost energy in an ICE using TEG, which is one of the ways to take adv

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