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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
Sat Jan 01 2022
Journal Name
Ssrn Electronic Journal
Developing a Predictive Model and Multi-Objective Optimization of a Photovoltaic/Thermal System Based on Energy and Exergy Analysis Using Response Surface Methodology
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Publication Date
Thu Sep 01 2016
Journal Name
Applied Thermal Engineering
Solidification of a PCM with nanoparticles in triplex-tube thermal energy storage system
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Publication Date
Thu Sep 01 2016
Journal Name
Applied Thermal Engineering
Solidification of a PCM with nanoparticles in triplex-tube thermal energy storage system
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Publication Date
Thu Jun 02 2016
Journal Name
Ashrae Transactions
Melting of PCM with nanoparticles in a triplex-tube thermal energy storage system
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Publication Date
Fri Oct 01 2021
Monitoring and controlling the speed and direction of a DC motor through FPGA and comparison of FPGA for speed and performance optimization
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<span lang="EN-US">We are living in the 21<sup>st</sup> century, an era of acquiring necessity in one click. As we, all know that technology is continuously reviving to stay ahead of advancements taking place in this world of making things easier for mankind. Technology has been putting his part in introducing different projects as we have used the field programmable gate arrays (FPGAs) development board of low cost and programmable logic done by the new evolvable cyclone software is optimized for specific energy based on Altera Cyclone II (EP2C5T144) through which we can control the speed of any electronic device or any Motor Control IP product targeted for the fan and pump. Altera Cyclone FPGAs’ is a board thro

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Publication Date
Tue Feb 01 2022
Journal Name
Journal Of Physics: Conference Series
Study the effect of gamma Irradiation on the Superconducting Properties of HgBaSrCa2Cu3O8+δ
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Publication Date
Sun Jun 01 2008
Journal Name
Baghdad Science Journal
The role of annealing temperature on the optical energy gap and Urbach energy of Se:2%Sb thin films
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The optical energy gap(Eopt) and the width of the tails of localized states in the band gap (?E) for Se:2%Sb thin films prepared by thermal co-evaporation method as a function of annealing temperature are studied in the photon energy range ( 1 to 5.4)eV.Se2%Sb film was found to be indirect transition with energy gap of (1.973,2.077, 2.096, 2.17) eV at annealing temperature (295,370,445,520)K respectively. The Eopt and ?E of Se:2%Sb films as a function of annealing temperature showed an increase in Eopt and a decrease in ?E with increasing the annealing temperature. This behavior may be related to structural defects and dangling bonds.

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Physics: Conference Series
Semi-group Ideals on prime and semiprime Γ-Near - Rings with Γ- (λ,δ) – derivations
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Abstract<p>Let h is Γ<sub>−(λ,δ) –</sub> derivation on prime Γ<sub>−</sub>near-ring G and K be a nonzero semi-group ideal of G and δ(K) = K, then the purpose of this paper is to prove the following :- (a) If λ is onto on G, λ(K) = K, λ(0) = 0 and h acts like Γ<sub>−</sub>hom. or acts like anti–Γ<sub>−</sub>hom. on K, then h(K) = {0}.(b) If h + h is an additive on K, then (G, +) is abelian.</p>
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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Influence of Varying Temperature and Concentration on Magnetohydrodynamics Peristaltic Transport for Jeffrey Fluid with a Nanoparticles Phenomenon through a Rectangular Porous Duct
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A mathematical model constructed to study the combined effects of the concentration and the thermodiffusion on the nanoparticles of a Jeffrey fluid with a magnetic field effect the process of containing waves in a three-dimensional rectangular porous medium canal. Using the HPM to solve the nonlinear and coupled partial differential equations. Numerical results were obtained for temperature distribution, nanoparticles concentration, velocity, pressure rise, pressure gradient, friction force and stream function. Through the graphs, it was found that the velocity of fluid rises with the increase of a mean rate of volume flow and a magnetic parameter, while the velocity goes down with the increasing a Darcy number and lateral walls. Also, t

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Publication Date
Thu Nov 01 2018
Journal Name
International Journal Of Science And Research (ij
Mathematical Models for Predicting of Organic and Inorganic Pollutants in Diyala River Using AnalysisNeural Network
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Diyala river is the most important tributaries in Iraq, this river suffering from pollution, therefore, this research aimed to predict organic pollutants that represented by biological oxygen demand BOD, and inorganic pollutants that represented by total dissolved solids TDS for Diyala river in Iraq, the data used in this research were collected for the period from 2011-2016 for the last station in the river known as D17, before the river meeting Tigris river in Baghdad city. Analysis Neural Network ANN was used in order to find the mathematical models, the parameters used to predict BOD were seven parameters EC, Alk, Cl, K, TH, NO3, DO, after removing the less importance parameters. While the parameters that used to predict TDS were fourte

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