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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
Wed Mar 01 2023
Journal Name
Baghdad Science Journal
Quotient Energy of Zero Divisor Graphs And Identity Graphs
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Consider the (p,q) simple connected graph . The sum absolute values of the spectrum of quotient matrix of a graph  make up the graph's quotient energy. The objective of this study is to examine the quotient energy of identity graphs and zero-divisor graphs  of commutative rings using group theory, graph theory, and applications. In this study, the identity graphs  derived from the group  and a few classes of zero-divisor graphs  of the commutative ring R are examined.

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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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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
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Investigate the structural properties of Tl1-xHgxSr2Ca2Cu3O8+δ compound by using Scherrer modified equation
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Publication Date
Sun Jan 01 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Preparation and study the partial substitution of aluminum with copper on some physical properties of the compound TlSr2Ca2Cu3O8+δ
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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 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
Mon Aug 01 2022
Journal Name
Theory And Practice In Language Studies
Constructing Carcinogen Risk in Scientific Discourse Through Ideological Conflict: A Cognitive Pragmatic Analysis
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With the increasing rates of cancer worldwide, a great deal of scientific discourse is devoted to arguments and statements about cancer and its causes. Scientists from different fields try to seize any available chance to warn people of the risk of consuming and exposing to carcinogens that have, unfortunately, become essential parts of modern life. The present paper attempts to investigate the proximization strategy through which scientists construct carcinogen risk to enhance people’s preventive actions against these carcinogens. The paper targets the construction which depends on producing the conflict between the values of the people themselves and the contrasting values assigned to carcinogens. To achieve this aim, Cap’s (2

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
A New Cipher Based on Feistel Structure and Chaotic Maps
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Chaotic systems have been proved to be useful and effective for cryptography. Through this work, a new Feistel cipher depend upon chaos systems and Feistel network structure with dynamic secret key size according to the message size have been proposed. Compared with the classical traditional ciphers like Feistel-based structure ciphers, Data Encryption Standards (DES), is the common example of Feistel-based ciphers, the process of confusion and diffusion, will contains the dynamical permutation choice boxes, dynamical substitution choice boxes, which will be generated once and hence, considered static,

            While using chaotic maps, in the suggested system, called

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Publication Date
Thu Apr 08 1999
Journal Name
Abhath Al- Yarmouk [basic Sciences And Engineering]
Model for Predicting the Cracking Moment in Structural Concrete Members
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