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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Mon Dec 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
A Study of Water Flux through Forward Osmosis Membrane Using Brine\Fresh Water System
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The present work aims to improve the flux of forward osmosis with the use of Thin Film Composite membrane by reducing the effect of polarization on draw solution (brine solution) side.This study was conducted in two parts. The first is under the effect of polarization in which the flux and the water permeability coefficient (A) were calculated. In the second part of the study the experiments were repeated using a circulating pump at various speeds to make turbulence and reduce the effect of polarization on the brine solution side.
A model capable of predicting water permeability coefficient has been derived, and this is given by the following equations:
Z=Z0 +C.R.T/9.8(d2/D2+1) [Exp. [-9.8(d

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Publication Date
Wed Jun 14 2023
Journal Name
Al-academy
A critical reading of the artworks of Saudi artists through the theory of Erwin Panofsky
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This study deals with the subject of art criticism by using Erwin Panofsky's theory to analyze a few Saudi artists' works. The study aims to identify Panofsky's theory and provide criticism of some Saudi artworks using it. The importance of the study is that it enriches the field of art criticism in the Kingdom of Saudi Arabia and helps critics and artists in using Panofsky’s theory to analyze artworks.
The study sample consists of six artworks produced in 2021 by six contemporary Saudi artists. In the theoretical section, the study dealt with several topics; first, is art criticism, the second part presents Panofsky’s theory with its three stages, the final part deals with the beginning of Saudi art until present time and its

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Publication Date
Fri Mar 05 2021
Journal Name
Materials
Optimum Placement of Heating Tubes in a Multi-Tube Latent Heat Thermal Energy Storage
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Utilizing phase change materials in thermal energy storage systems is commonly considered as an alternative solution for the effective use of energy. This study presents numerical simulations of the charging process for a multitube latent heat thermal energy storage system. A thermal energy storage model, consisting of five tubes of heat transfer fluids, was investigated using Rubitherm phase change material (RT35) as the. The locations of the tubes were optimized by applying the Taguchi method. The thermal behavior of the unit was evaluated by considering the liquid fraction graphs, streamlines, and isotherm contours. The numerical model was first verified compared with existed experimental data from the literature. The outcomes re

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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Physical properties of HgX Sb1-X Ba2Ca2Cu3O8+δ superconducting compound: Effect of fast neutrons irradiation
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Applications of superconductor compounds were considered as modern and important topics, especially these which are exposures to one of the nuclear radiation kinds. So, we gone to investigate the influence of fast neutrons irradiation on electrical and structural characteristics of HgxSb1-xBa2Ca2Cu3O8+δ superconducting compound at (x = 0.7) in ratio. The superconducting specimens were synthesized using solid state technique. Specimens were exposure to the nuclear radiation using fast neutrons with doses (0, 9.06 x1010, 15.3 x 1010 and 18.17 x 1010) n/cm2 respectively. Electrical and X-ray diffraction properties of superconductor specimens before and after irradiation were investigated under standard conditions. Results of X-ray diffraction

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
The effective of partial replacement of barium by yttrium on HgBa2-xYxCa2Cu3O8+δ superconducting compound
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Publication Date
Tue Jul 15 2025
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Effect of pointer-laser radiation on the structure of Hg0.15Ag0.85Ba2Ca2Cu3-xAgx O6+δ superconducting compound
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Samples of Hg0.15Ag0.85Ba2Ca2Cu3-xAgx O6+δ with x =0.0, 0.05, 0.1 and 0.15 were prepared using the standard solid-state reaction technique. The study used X-ray diffraction XRD analysis and a scanning electron microscope to examine how the partial substitution of silver in superconductors, along with 90 seconds of laser irradiation, affected their structures. The XRD analysis exposed a tetragonal structure for all samples, increasing the lattice constant a by the increasing of x compared to the sample with no silver substance. Also, it was found that changing the concentrations of silver in the samples leads to a change in density ρm and HTP (high-temperature phase). After exposure to laser radiation, there were variances in latti

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Publication Date
Mon Sep 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Numerical Investigation of Transient Heat Conduction through a Thermal Insulation of Temperature Dependant Thermal Properties
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The two-dimensional transient heat conduction through a thermal insulation of temperature dependent thermal properties is investigated numerically using the FVM. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner surface with a step change in temperature and subjected at its outer surface with a natural convection boundary condition associated with a periodic change in ambient temperature and heat flux of solar radiation. Two thermal insulation materials were selected. The fully implicit time scheme is selected to represent the time discretization. The arithmetic mean thermal conductivity is chosen to be the value of the approximated thermal conductivity at the i

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Publication Date
Tue Dec 31 2024
Journal Name
Iraqi Geological Journal
Geomechanical Modeling and Artificial Neural Network Technique for Predicting Breakout Failure in Nasiriyah Oilfield
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Wellbore instability is one of the major issues observed throughout the drilling operation. Various wellbore instability issues may occur during drilling operations, including tight holes, borehole collapse, stuck pipe, and shale caving. Rock failure criteria are important in geomechanical analysis since they predict shear and tensile failures. A suitable failure criterion must match the rock failure, which a caliper log can detect to estimate the optimal mud weight. Lack of data makes certain wells' caliper logs unavailable. This makes it difficult to validate the performance of each failure criterion. This paper proposes an approach for predicting the breakout zones in the Nasiriyah oil field using an artificial neural network. It

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Publication Date
Wed Apr 05 2023
Journal Name
Journal Of Engineering
Analytical Solution of Transient Heat Conduction through a Hollow Spherical Thermal Insulation Material of a Temperature Dependant Thermal Conductivity
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The one-dimensional, spherical coordinate, non-linear partial differential equation of transient heat conduction through a hollow spherical thermal insulation material of a thermal conductivity temperature dependent property proposed by an available empirical function is solved analytically using Kirchhoff’s transformation. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner radius with a step change in temperature. Four thermal insulation materials were selected. An identical analytical solution was achieved when comparing the results of temperature distribution with available analytical solution for the same four case studies that assume a constant thermal con

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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
Analytical Solution of Transient Heat Conduction through a Hollow Cylindrical Thermal Insulation Material of a Temperature Dependant Thermal Conductivity
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The one-dimensional, cylindrical coordinate, non-linear partial differential equation of transient heat conduction through a hollow cylindrical thermal insulation material of a thermal conductivity temperature dependent property proposed by an available empirical
function is solved analytically using Kirchhoff’s transformation. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner radius with a step change in temperature. Four thermal insulation materials were selected. An identical analytical solution was achieved when comparing the results of temperature distribution with available analytical solution for the same four case studies that assume a constant the

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