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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
Thu Mar 10 2022
Journal Name
Buildings
Behavior of One-Way Reinforced Concrete Slabs with Polystyrene Embedded Arched Blocks
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This study presents experimental and numerical investigations on seven one-way, reinforced concrete (RC) slabs with a new technique of slab weight reduction using polystyrene-embedded arched blocks (PEABs). All slabs had the same dimensions, steel reinforcement, and concrete compressive strength. One of these slabs was a solid slab, which was taken as a control slab, while the other six slabs were cast with PEABs. The main variables were the ratio of the length of the PEABs to the length of the slab (lp/L) and the ratio of the height of the PEABs to the total slab depth (hP/H). The minimum decrease in the ultimate load capacity was about 6% with a minimum reduction in the slab weight of 15%. In contrast, the maximum decrease in the

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Publication Date
Sat Oct 29 2022
Journal Name
Current Trends In Geotechnical Engineering And Construction (pp.52-61)
Drinking Water Assessment Using Statistical Analyses of AL-Muthana Water Treatment Plant
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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Spatial Distribution of Heavy Element in Erbil's Municipal Landfills by Using GIS
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Untreated municipal solid waste (MSW) release onto land is prevalent in developing countries. To reduce the high levels of harmful components in polluted soils, a proper evaluation of heavy metal concentrations in Erbil's Kani Qrzhala dump between August 2021 and February 2022 is required. The purpose of this research was to examine the impact of improper solid waste disposal on soil properties within a landfill by assessing the risks of contamination for eight heavy elements in two separate layers of the soil by using geoaccumulation index (I-geo) and pollution load index (PLI) supported. The ArcGIS software was employed to map the spatial distribution of heavy element pollution and potential ecological risks. The I-geo values in summe

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Core-polarization effect in longitudinal electron scattering form factors of 65Cu nucleus
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Inelastic longitudinal electron scattering form factors to 2+ and 4+ states in 65Cu nucleus has been calculated in the (2p3/2 1f 5/2 2p1/2) shell model space with the F5PVH effective interaction. The harmonic oscillator potential has been applied to calculate the wave functions of radial single-particle matrix elements. Two shell model codes, CP and NUSHELL are used to obtain results. The form factor of inelastic electron scattering to 1/21−, 1/22−, 3/22−, 3/23−, 5/21−, 5/22− and 7/2- states and finding the transition probabilities B (C2) (in units of e2 fm4) for these transitions and B (C4) (in units of e2 fm8) for the transition 7/2-, and comparing them with experimental data. Both the form factors and reduced transition pr

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Publication Date
Fri Apr 01 2016
Journal Name
Journal Of Engineering
Numerical Study of Heat Transfer Enhancement in Heat Exchanger Using AL2O3 Nanofluids
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In this study, the flow and heat transfer characteristics of Al2O3-water nanofluids for a range of the Reynolds number of 3000, 4500, 6000 and 7500 with a range of volume concentration of 1%, 2%, 3% and 4% are studied numerically. The test rig consists of cold liquid loop, hot liquid loop and the test section which is counter flow double pipe heat exchanger with 1m length. The inner tube is made of smooth copper with diameter of 15mm. The outer tube is made of smooth copper with diameter of 50mm. The hot liquid flows through the outer tube and the cold liquid (or nanofluid) flow through the inner tube. The boundary condition of this study is thermally insulated the outer wall with uniform velocity a

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Publication Date
Sat Jan 19 2019
Journal Name
Iraqi Journal Of Agricultural Sciences
ECONOMICAL BEHAVIOR ANALYSIS OF AGRICULTURAL COMPANIES IN IRAQ USING TRANSLOG COST FUNCTION
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This research aims to identify the productive relationship nature among the elements used in the agricultural companies by estimating the translog cost function. It also aims to recognize the possibility of substituting these elements with each other, to identify the nature of revenues, and economies scale through elasticity of other cost. This research goes further to define the typical use of resources, identify the performance of the companies and their contribution in controlling their cost, and estimating elasticity of substitution (Allen-Uzawa), (Morishima).  The translog cost function was estimated so as the total cost of the agricultural companies is a function of the prices of production and production quantity output  el

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Therapeutic Response of Serum Lipids to Atorvastatin in Type II Diabetic Patients
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Lipid disorders and cardiovascular disease (CVD) risk are known to be increased in patients with diabetes mellitus. The effects of statins on serum lipid levels are well known; however, previous studies did not compare the effects of statins on serum lipid levels in diabetic patients with non-diabetic patients. To investigate the effects of Atorvastatin on serum lipid profiles in hyperlipidemic patients with type 2 diabetes mellitus in comparison with hyperlipidemic patients without diabetes.This study was conducted on 33 type 2 diabetic patients & 34 non-diabetic patients; their age range was 40-80 years, all of them were hyperlipidemic, who had been administered 10, 20, & 40 mg daily of Atorvastatin and completed a 6-month foll

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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Manufacturing of porous refractories from Iraqi Kaolin by adding expanded polystyrene waste
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Fabrication of porous clay refractory insulating specimens from Iraqi kaolin with different percentage of Expanded Polystyrene (EPS) waste crumbs additions were investigated. After mixing and forming by hand molding, the specimens was dried and fired at 1300 oC. The structural, physical, mechanical and thermal properties of the refractory insulating products were measured. Maximum addition of EPS (1.25 wt%) lead to reduce the linear shrinkage to less than 1.7% and increased apparent porosity up to 50 %. As well as, the density, Modulus of rupture and thermal conductivity were reduced to 1.39 g/cm3, 4.1 MPa and 0.21 W/m.K, respectively. The final outcome, addition of EPS showed good results in the formation of pores without distorting the

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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Study of Some Biochemical Parameters in Iraqi Children with Acute Lymphoblastic Leukemia
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Leukemia or cancer of the blood is the most common childhood cancer, Acute lymphoblastic leukemia (ALL), is the most common form of leukemia that occurs in children. It is characterized by the presence of too many immature white blood cells in the child’s blood and bone marrow, Acute lymphoblastic leukemia can occur in adults too, treatment is different for children. Children with ALL develop symptoms related to infiltration of blasts in the bone marrow, lymphoid system, and extramedullary sites, such as the central nervous system (CNS). Common constitutional indications consist of fatigue (50%), pallor (25%), fever (60%), and weight loss (26%). Infiltration of blast cells in the marrow cavity and periosteum often lead to bone

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Publication Date
Thu Mar 01 2018
Journal Name
International Journal Of Mechanical Engineering And Technology (ijmet)
Information model of plastic products formation process duration by injection molding method
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