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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
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 Sep 10 2018
Journal Name
Iraqi Journal Of Physics
Improvement of superconducting parameters of Bi1.6Pb0.4Sr 2Ca 2Cu 3O10+ δ added with Au nanoparticles
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Samples of Bi1.6Pb0.4Sr2Ca2Cu3O10+δ superconductor were prepared by solid-state reaction method to study the effects of gold nanoparticles addition to the superconducting system, Nano-Au was introduced by small weight percentages (0.25, 0.50, 0.75, 1.0, and 1.25 weight %). Phase identification and microstructural
characterization of the samples were investigated using XRD and SEM. Moreover, DC electrical resistivity as a function of the temperature, critical current density Jc, AC magnetic susceptibility, and DC magnetization measurements were carried to evaluate the relative performance of samples. x-ray diffraction analysis showed that both (Bi,Pb)-2223 and Bi-2212 phases coexist in the samples having an orthorhombic crystal struct

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Predicting Social Security Fund compensation in Iraq using ARMAX Model
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Time series have gained great importance and have been applied in a manner in the economic, financial, health and social fields and used in the analysis through studying the changes and forecasting the future of the phenomenon. One of the most important models of the black box is the "ARMAX" model, which is a mixed model consisting of self-regression with moving averages with external inputs. It consists of several stages, namely determining the rank of the model and the process of estimating the parameters of the model and then the prediction process to know the amount of compensation granted to workers in the future in order to fulfil the future obligations of the Fund. , And using the regular least squares method and the frequ

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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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Publication Date
Tue May 16 2023
Journal Name
Journal Of Engineering
Statistical Model for Predicting the Optimum Gypsum Content in Concrete
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The problem of internal sulfate attack in concrete is widespread in Iraq and neighboring countries.This is because of the high sulfate content usually present in sand and gravel used in it. In the present study the total effective sulfate in concrete was used to calculate the optimum SO3 content. Regression models were developed based on linear regression analysis to predict the optimum SO3 content usually referred as (O.G.C) in concrete. The data is separated to 155 for the development of the models and 37 for checking the models. Eight models were built for 28-days age. Then a late age (greater than 28-days) model was developed based on the predicted optimum SO3 content of 28-days and late age. Eight developed models were built for all

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Publication Date
Wed Jan 01 2014
Journal Name
Iraqi Journal Of Agricultural Sciences
Predicting maize ear grain weight in situ by ear dimensions
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To find out a simple and efficient equation to estimate maize ear grain weight on farm (in situ), twenty three maize crosses along with two synthetics were grown in the field. On the experimental farm of the Dept. of Field Crop Sci., College of Agric., Univ. of Baghdad, seeds of twenty five maize genotypes were grown in the fall season of 2013 with three replicates. At dough stage of the kernels, five naked ears of each experimental units were measured for length and maximum diameter. This will sum up 125 ears of the trial. The volumes of ears were calculated as cylinder (length× r2× 3.1416). Grain weight of all ears were determined after harvesting and drying to 15% grain moisture. A constant was calculated by dividing ear grain weight b

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Publication Date
Sat Oct 01 2011
Journal Name
Iraqi Journal Of Physics
The Electric Energy Generation Approach of the Energy Saving House Using Photovoltaic System
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This paper describes a research effort that aims of developing solar models for housing suitable for the Arabian region since the Arabian Peninsula is excelled with very high levels of solar radiation.
The current paper is focused on achieving energy efficiency through utilizing solar energy and conserving energy. This task can be accomplished by implementation the major elements related to energy efficiency in housing design , such as embark on an optimum photovoltaic system orientation to maximize seize solar energy and produce solar electricity. All the precautions were taken to minimizing the consumption of solar energy for providing the suitable air-condition to the inhibitor of the solar house in addition to use of energy effici

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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
Sat Dec 31 2011
Journal Name
Al-khwarizmi Engineering Journal
The Estimation of Vibrational Energy of Two Coupled (Welded) Plates Using Statistical Energy Analysis
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This paper deals with a method called Statistical Energy Analysis that can be applied to the mechanical and acoustical systems like buildings, bridges and aircrafts …etc. S.E.A as a tool can be applied to the resonant systems in the circumstances of high frequency or/and complex structure». The parameters of S.E.A such as coupling loss factor, internal loss factor, modal density and input power are clarified in this work ; coupled plate sub-systems and explanations are presented for these parameters. The developed system is assumed to be resonant, conservative, linear and there is an equipartition of energy between all the resonant modes within a given frequency band in a given sub-system. The aim of th

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Publication Date
Sat Mar 01 2025
Journal Name
Geoenergy Science And Engineering
Empirical model for predicting slug-pseudo slug and slug-churn transitions of upward air/water flow
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A pseudo-slug flow is a type of intermittent flow characterized by short, frothy, chaotic slugs that have a structure velocity lower than the mixture velocity and are not fully formed. It is essential to accurately estimate the transition from conventional slug (SL) flow to pseudo-slug (PSL) flow, and from SL to churn (CH), by precisely predicting the pressure losses. Recent research has showed that PSL and CH flows comprise a significant portion of the conventional flow pattern maps. This is particularly true in wellbores and pipelines with highly deviated large-diameter gas-condensate wellbores and pipelines. Several theoretical and experimental works studied the behavior of PSL and CH flows; however, few models have been suggested to pre

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