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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 Jul 01 2020
Journal Name
Iraqi Geological Journal
THE EFFECT OF SOME MATERIALS ON FUNNEL VISCOSITY READING IN WATER BASE MUD
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Publication Date
Fri Jun 17 2022
Journal Name
International Journal Of Health Sciences
Corrosion inhibitor of carbon steel in 3.5%NaCl solution with Schiff base compounds
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In this work, synthesized N4,N4`-bis(2, 3, 4 nitro benzylidene) biphenyi-4-4`-diamine(B1-B3) , was tested as an inhibitors in controlling the corrosion of carbon steel in NaCl 3.5% solution by using open circuit potential (OCP),at four different temperatures (293, 303, 313 and 323 K). Furthermore, the surface morphology was investigated using the Atomic force microscopy (AFM). The effect of using different Schiff bases and temperature was also investigated. Schiff bases was synthesized and characterized via using. Fourier Transform Infrared Spectroscopy (FT-IR)and Atomic Force Microscope (AFM) characterized . The experimental results shown that Schiff bases can consider as an excellent corrosion inhibitors for carbon steel in NaCl 3

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Publication Date
Tue Sep 04 2018
Journal Name
Al-khwarizmi Engineering Journal
Studying the Mechanical Properties of Denture Base Materials Fabricated from Polymer Composite Materials
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In this research, the effect of adding two different types of reinforcing particles was investigated, which included: nano-zirconia (nano-ZrO2) particles and micro-lignin particles that were added with different volume fractions of 0.5%, 1%, 1.5% and 2% on the mechanical properties of polymer composite materials. They were prepared in this research, as a complete prosthesis and partial denture base materials was prepared, by using cold cure poly methyl methacrylate (PMMA) resin matrix. The composite specimens in this research consist of two groups according to the types of reinforced particles, were prepared by using casting methods, type (Hand Lay-Up) method. The first group consists of PMMA resin reinforced by (nano-ZrO

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of The College Of Languages (jcl)
An Investigation of Iraqi Fourth-Year University Students’ Recognition of Presupposition Through The Linguistic Triggers
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Presupposition is the background belief that is known by both the speaker and the addressee, it is tied to particular words and aspects of the surface structure that act as linguistic triggers. The present study aims at investigating whether Iraqi fourth -year university students are able to recognize the English presuppositions through the meaning of these linguistic triggers .To fulfil the basic requirements of the study, the researcher has conducted a test . The results of the study have validated the hypothesis of the work and it is found that the linguistic triggers are important tools in recognizing presuppositions.    

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
CFD Simulation of Methanol Dehydration Step through an Adiabatic Fixed-bed Reactor of DME Synthesis
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   Today, dimethyl ether (DME) is changing to ordinarily worn as a superb aerosol propellant and refrigerant for its eco-friendly characteristics. Lately, with the development of novel chemical energy in the coal industries, it has become a fascinating field of research as an alternative green fuel for diesel machines due to the high cetane number. The DME synthesis processes include catalytic dehydrating methanol in an adiabatic fixed-bed reactor. In this study, to investigate the chemical conditions of the methanol dehydration reaction, CFD simulations of the adiabatic reactor have been assessed. The advantage of the work is a sensitivity analysis was run to find the effect of pressure, kinetics, and velocity on the reactor performan

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Publication Date
Mon Oct 01 2018
Journal Name
The Saudi Dental Journal
Evaluation of some mechanical properties of a new silicone elastomer for maxillofacial prostheses after addition of intrinsic pigments
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Objective: The approximate life span of a silicone maxillofacial prosthesis is as short as1.5–2 years of clinical service, then a new prosthesis should be fabricated. The most common reasonfor re-making the prosthesis is silicone mechanical properties degradation. The aim of this studywas to assess some mechanical properties of VST-30 silicone for maxillofacial prostheses after addi-tion of intrinsic pigments.Methods: Two types of intrinsic pigments (rayon flocking and burnt sienna); each of them wasincorporated into silicone. One hundred and twenty samples were prepared and split into 4 groupsaccording to the conducted tests (tear strength, hardness, surface roughness, and tensile strengthand elongation percentage) with 30 samples for ea

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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Engineering
Water Movement through Soil under Drip Irrigation using Different Hydraulic Soil Models
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Drip irrigation is one of the conservative irrigation techniques since it implies supplying water directly on the soil through the emitter; it can supply water and fertilizer directly into the root zone. An equation to estimate the wetted area in unsaturated soil is taking into calculating the water absorption by roots is simulated numerically using HYDRUS (2D/3D) software. In this paper, HYDRUS comprises analytical types of the estimate of different soil hydraulic properties. Used one soil type, sandy loam, with three types of crops; (corn, tomato, and sweet sorghum), different drip discharge, different initial soil moisture content was assumed, and different time durations. The relative error for the different hydrauli

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Publication Date
Mon Dec 25 2017
Journal Name
Al-khwarizmi Engineering Journal
Drag-Reducing Agent for Aqueous Liquid Flowing in Turbulent Mode through Pipelines
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Abstract

In this study, mucilage was extracted from Malabar spinach and tested for drag-reducing properties in aqueous liquids flowing through pipelines.  Friction produced by liquids flowing in turbulent mode through pipelines increase power consumption. Drag-reducing agents (DRA) such as polymers, suspended solids and surfactants are used to reduce power losses. There is a demand for natural, biodegradable DRA and mucilage is emerging as an attractive alternative to conventional DRAs. Literature review revealed that very little research has been done on the drag-reducing properties of this mucilage and there is an opportunity to explore the potential applications of mucilage from Malabar spinach. An experi

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Publication Date
Mon May 01 2023
Journal Name
Cuadernos De Economía
The Role of Carbon Pricing Mechanisms and Renewable Energy Technologies in Reducing Carbon Emissions: Evidence from the International Economy
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Abstract: The international community now places significant emphasis on achieving zero carbon emissions, requiring both new researchers and experienced policymakers to prioritise this goal. This article examines the effects of carbon taxes, carbon cap and trade, renewable energy (RE) production and consumption, and economic growth (EG) on carbon emission reduction in the United States, Japan, Canada, and Australia. The study collected secondary data from the World Development Indicators (WDI) secondary source spanning the years 1991 to 2022. The study examines the relationship between variables using the cross-sectionally augmented autoregressive distributed lag (CS-ARDL) approach. The findings indicate that carbon taxes, carbon cap and tr

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Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
Comparison between Quantitative Computed Tomography and Dual-Energy X-Ray Absorptiometry in the Detection of Osteoporosis in Postmenopausal Women
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Background: Osteoporosis is denoted by low bone mass and microarchitectural breakdown of bone tissue, directing to increased fracture risk and bone fragility. Fractures may lead to a decreased quality of life and increased medical costs. Thus, osteoporosis is widely considered a significant health concern.

Objective. This study aimed to compare quantitative computed tomography (QCT) and dual-energy X-Ray absorptiometry (DXA) to detect osteoporosis in postmenopausal women.

Subjects and Methods. We measured spinal volumetric bone mineral density (BMD) with QCT and areal spinal and hip BMD with DXA in 164 postmenopausal women. We calculated the osteo

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