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Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule

In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Engineering
Investigation of Groundwater and The Impact of Over-Pumping in Al-Haydariyah Region, Iraq

In this study; a three-dimensional model was created to simulate groundwater in Al-Haydariyah area of the governorate of Al-Najaf. A solid model was created to utilize the cross sections of 25 boreholes in the research region, and it was made out of two layers: sand and clay. The steady-state calibration was employed in six observation wells to calibrate the model and establish the hydraulic conductivity, which was 17.49 m/d for sand and 1.042 m/d for clay, with a recharge rate of 0.00007 m/day. The wells in the research region were reallocated with a distance of 1500 m between each well, resulting in 140 wells evenly distributed throughout the study area and with a discharge of 5 l/s, and the scenarios were run for 1000

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Publication Date
Thu Aug 20 2020
Journal Name
Geosciences
Thematic Maps for the Variation of Bearing Capacity of Soil Using SPTs and MATLAB

The current study involves placing 135 boreholes drilled to a depth of 10 m below the existing ground level. Three standard penetration tests (SPT) are performed at depths of 1.5, 6, and 9.5 m for each borehole. To produce thematic maps with coordinates and depths for the bearing capacity variation of the soil, a numerical analysis was conducted using MATLAB software. Despite several-order interpolation polynomials being used to estimate the bearing capacity of soil, the first-order polynomial was the best among the other trials due to its simplicity and fast calculations. Additionally, the root mean squared error (RMSE) was almost the same for the all of the tried models. The results of the study can be summarized by the production

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Publication Date
Tue Mar 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
The effect of gender diversity of board directors and accounting conservatism on firm value

The study aims to investigate the relationship between the gender diversity of board director, the accounting conservatism and firm value in Iraqi firms. The sample was represented by 30 Iraqi firms listed on the Iraqi market over the period 2017. The research was based on the main hypothesis that gender diversity has a positive relationship with conservatism and firm value, that conservatism as an intermediate variable will enhance the positive relationship between gender diversity and firm value. The study reached results that support the research hypotheses. The appointment of females to the board helps improve the provision of conservative accounting information and avoids overstate when reporting earnings. Based on these res

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Publication Date
Sat Jun 01 2024
Journal Name
Results In Control And Optimization
Impact of wind flow and global warming in the dynamics of prey–predator model

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Publication Date
Sun Sep 11 2022
Journal Name
Mathematics
Modeling and Analysis of the Influence of Fear on a Harvested Food Web System

The food web is a crucial conceptual tool for understanding the dynamics of energy transfer in an ecosystem, as well as the feeding relationships among species within a community. It also reveals species interactions and community structure. As a result, an ecological food web system with two predators competing for prey while experiencing fear was developed and studied. The properties of the solution of the system were determined, and all potential equilibrium points were identified. The dynamic behavior in their immediate surroundings was examined both locally and globally. The system’s persistence demands were calculated, and all conceivable forms of local bifurcations were investigated. With the aid of MATLAB, a numerical simu

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Publication Date
Thu Jun 30 2016
Journal Name
European Journal Of Chemistry
Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules

The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Addition of Combination of Plasma Treated Polyester and Polyamide Fibers on Surface Roughness and Some Mechanical Properties of Heat Cured Acrylic Resin

Background: Poly (methyl methacrylate) has several disadvantages (poor mechanical properties) like impact and transverse strength. In order to overcome these disadvantages, several methods were used to strengthen the acrylic resin by using different fibers or fillers. This study was conducted to evaluate the effect of Plasma treatment of the fiber on mechanical properties Poly (methyl methacrylate) denture base material. Materials and methods: Specimens were prepared from poly methyl metha acrylic (PMMA) divided according to present of fiber into 4 groups (first group without fiber as control group, second group with Plasma treated polyester fibers, third group with Plasma treated polyamide fibers and fourth group Plasma treated combination

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Publication Date
Thu Mar 01 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Addition of Combination of Plasma Treated Polyester and Polyamide Fibers on Surface Roughness and Some Mechanical Properties of Heat Cured Acrylic Resin

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Publication Date
Mon May 27 2019
Journal Name
Al-academy
The Deliberative Action in the Labor Market of Iraqi Art The Concepts and the Application: شيماء وهيب خضير

The analysis of the orientations of Iraqi art commodification contributed to the discovery of deliberation, which was founded in the deliberative discourse in the trends towards commodification in the Iraqi art, since the important transformations in social structures and relations produced a dictionary with new vocabulary and tools that replaced the traditions and norms that have been in circulation for a century. Deliberation and commodification have become more prevalent in the mechanics and trends of the art where the pace of change is becoming increasingly frantic towards the market. The general market for art constitutes one of the most effective phenomena within contemporary art, that there has been a proliferation of sales auctio

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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Palm dates as a source for isolation of Aspergillus niger to produce citric acid by submerged fermentation; kinetics study
Abstract<p>The study discussed here deals with the isolation of Aspergillus niger from palm dates, the formal and the most famous fruit in Iraq, to test and qualify this fungus isolate for its ability to produce citric acid. Submerged fermentation technique was used in the fermentation process. A.niger isolated from “Zahdi” Palme dates was used in the study of the fermentation kinetics to get the production efficiency of citric acid. Kinetics of CA production via fermentation by A. niger S11 was evaluated within 432 h fermentation time and under submerged conditions of 11% (w/v) sucrose, 5% (v/v) inoculum size, pH 4, 30 °C and 150 rpm. The maximum citric acid produced was (37.116 g/l). Kine</p> ... Show More
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