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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
Sun Mar 01 2020
Journal Name
Journal Of Engineering
Thermal Buckling Analysis of Laminated Composite plates with General Elastic Boundary Supports
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In this study, the modified Rayleigh-Ritz method and Fourier series are used to determine the thermal buckling behavior of laminated composite thin plates with a general elastic boundary condition applied to in-plane uniform temperature distribution depending upon classical laminated plate theory(CLPT). A generalized procedure solution is developed for the Rayleigh-Ritz method combined with the synthetic spring technique. The transverse displacement of the orthotropic rectangular plates is not a different term as a new shape expansion of trigonometric series. In this solution approach, the plate transverse deflection and rotation due to bending are developed into principle Fourier series with a sufficient smoothness auxi

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Publication Date
Sat Apr 01 2017
Journal Name
Iosr Journal Of Agriculture And Veterinary Science
Determining Lethal Doses of Boron in Japanese Quails (Coturnix coturnix japonica) Diets
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This study carried out in animal field in the Department of animal production /Faculty of Agriculture /University of Baghdad, Al Gadria Campus. 80 Japanese quail divided into four parameters used in this study. These quails are treated with boron (B) in the diets (boric acid 16% B) with concentration 0, 50, 75, 100 mg /kg. diets for 120 hours. the following characteristics are examined: changes in the rate of body weight (BL), concentrate of hemoglobin (Hb), hematocrit (PCV%), and the ratio of heterophile to Lymphocyte (H/L ratio). The results indicated that the high levels of B led to a Significant decrease in BL and significantly increased in hematocrit PCV% with significant decrease in Hb, and increasing in the H/L ratio. The anatomy of

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Publication Date
Mon Sep 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Re-evaluation of Petro physical Properties in Yammama Formation at Nasiriya Field
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Nasiriya field is located about 38 Km to the north – west of Nasiriya city. Yammama, a giant lower cretaceous reservoir in Nasiriya field which is lithologically formed from limestone. Yammama mainly was divided into three main reservoir units YA, YB1, YB2 and YB3 and it is separated by impermeable layers of variable thickness. An accurate petro physical evolution of the reservoir is of great importance perform an excellent geological model so that four petro physical properties which are shale volume, porosity, water saturation and permeability was re-evaluated. The volume of shale was calculated using the density and neutron logs (VSH-DN) rather than using gamma ray log because of presence a uranium content in the formation that make

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Publication Date
Mon Mar 27 2023
Journal Name
Iranian Journal Of Materials Science And Engineering
First-Principles Analysis of Cr-Doped SrTiO 3 Perovskite as Optoelectronic Materials
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The influence of Cr3+ doping on the ground state properties of SrTiO 3 perovskite was evaluated using GGA-PBE approximation. Computational modeling results infered an agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ introducing into SrTiO 3 were investigated. Structural parameters assumed that Cr3+ doping alters the electronic structures of SrTiO 3 by shifting the conduction band through lower energies for the Sr and Ti sites. Besides, results showed that the band gap was reduced by approximately 50% when presenting one Cr3+ atom into the SrTiO 3 system and particularly positioned at Sr sites. Interestingly, substituting Ti site by Cr3+ led to eliminating the ban

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Publication Date
Mon Jun 28 2021
Journal Name
Journal Of The College Of Education For Women
Polite Dialogue in Selected Samples of Quranic Stories: تارا فرهاد شاكر القاضي
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 It is no doubt that dialogue is a behavior for human communication. It varies according to the place and occasion that requires it. Dialogues are of two types: positive purposeful and negative non-purposeful. The study aims to shed light on those patterns of dialogues contained in the Quranic stories represented by the characters and events participating in that dialogue activity. To expand the circle of social relations, and in order to make these relationships a success, there are several rules that must be adhered to.For instance, the dialogue should  not be tolerant to a personal opinion, or prolonged, or should not deviate from its text. The expression of polite dialogue has been raised in recognition of these dialogue et

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Publication Date
Sun Mar 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Mass Transfer Coefficient During Cathodic Protection of Low Carbon Steel in Seawater
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The aim of this research is to calculate mass transfer coefficient, kd, during cathodic protection of low carbon steel in neutral seawater (3.5% W/V NaCl in distilled water with pH = 7). Two types of cathodic protection were used:

First: Sacrificial anode cathodic protection (SACP) were a pipeline of steel carrying seawater  using zinc as a sacrificial anode and with variable temperatures ranged (0 – 45oC) and volumetric flow rate ranged (5 – 900 lit/hr). It was found that the kd increases with increasing temperature and volumetric flow rate of seawater, where kd ranged (0.24×10-6 – 41.6×10-6 m/s).

Second: Impressed current cathodic pr

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Publication Date
Mon Jul 01 2013
Journal Name
Optics & Laser Technology
Evaluation of PMMA joining to stainless steel 304 using pulsed Nd:YAG laser
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This paper reports an experimental study of welding of dissimilar materials between transparent Polymethylmethacrylate (PMMA) and stainless steel 304 sheets using a pulsed mode Nd:YAG laser. The process was carried out for two cases; laser transmission joining (LTJ) and conduction joining (CJ). The former is achieved when the joint is irradiated from the polymer side and the latter when the joint is irradiated from the opposite side (metal side). The light and process parameters represented by the peak power (Pp), pulse duration (τ), pulse repetition rate (PRR), scanning speed (ν) and pulse shape have a significant effect on the joint strength (Fb), joint bead width (b), joint quality and appearance. The optimum parameters were determined

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Engineering
Punching Shear Behavior of Reinforced Concrete Slabs under Fire using Finite Elements
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The main aim of this paper is studied the punching shear and behavior of reinforced concrete slabs exposed to fires, the possibility of punching shear failure occurred as a result of the fires and their inability to withstand the loads. Simulation by finite element analysis is made to predict the type of failure, distribution temperature through the thickness of the slabs, deformation and punching strength. Nonlinear finite element transient thermal-structural analysis at fire conditions are analyzed by ANSYS package. The validity of the modeling is performed for the mechanical and thermal properties of materials from earlier works from literature to decrea

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Publication Date
Wed Feb 12 2020
Journal Name
Annals Of Tropical Medicine And Public Health
Microdebrider-assisted turbinoplasty versus submucosal diathermy in treatment of inferior turbinate hypertrophy
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The surgical treatment of inferior turbinate hypertrophy (ITH) is challenging. Submucosal diathermy (SMD) is a well-known surgical procedure used for the treatment of ITH, microdebrider-assisted rhinoplasty (MAT) is relatively a newer technique used in the management of ITH. To evaluate the effect of MAT on inferior turbinate size and nasal airway patency in patients with bilateral ITH in comparison to SMD. Seventy-one patients presented with nasal obstruction due to bilateral ITH were allocated into two groups, group a (35 patients) were subjected to SMD and 36 patients in group B were subjected to MAT. All the patients had been sent to CT scan pre-operatively and at the third postoperative month to measure the cross-sectional areas

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Publication Date
Mon Dec 06 2021
Journal Name
Karbala International Journal Of Modern Science
Efficiency of +IDonBlender Photogrammetric Tool in Facial Prosthetics Rehabilitation – An Evaluation Study
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