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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Sun Jan 01 2012
Journal Name
Iraqi Journal Of Science
REMOTE SENSING MONITORING OF CHANGES IN SOIL POLLUTION A CASE STUDY IN A REGION IN BAGHDAD, IRAQ
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One of the main environmental problems which affect extensively the areas in the world is soil salinity. Traditional data collection methods are neither enough for considering this important environmental problem nor accurate for soil studies. Remote sensing data could overcome most of these problems. Although satellite images are commonly used for these studies, however there are still needs to find the best calibration between the data and real situations in each specified area. Landsat satellite (TM & ETM+) images have been analyzed to study soil pollution (Exacerbation of salinity in the soil without the use of abandoned agricultural for a long time) at west of Baghdad city of Iraqi country for the years 1990, 2001 & 2007. All of the th

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Publication Date
Tue Oct 01 2024
Journal Name
Journal Of Engineering Science And Technology
NUMERICAL SIMULATION OF SHEET PILES AS A SEEPAGE CUTTER OFF: AL-KIFIL REGULATOR AS A CASE STUDY
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Sheet piles are necessary with hydraulic structures as seepage cut-off to reduce the seepage. In this research, the computational work methodology was followed by building a numerical model using Geo-Studio program to check the efficiency of using concrete sheet piles as a cut-off or reducer for seepage with time if the sheet piles facing the drawdown technique. Al-Kifil regulator was chosen as a case study, an accurate model was built with a help of observed reading of the measuring devices, which was satisfactory and helped in checking the sheet piles efficiency. Through the study, three scenarios were adopted (with and without) drawdown technique, it was found that at the short time there's no effect of the drawdown technique on

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Publication Date
Mon May 31 2021
Journal Name
Iraqi Geological Journal
Mechanical Rock Properties Estimation for Carbonate Reservoir Using Laboratory Measurement: A Case Study from Jeribe, Khasib and Mishrif Formations in Fauqi Oil Field
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Estimation of mechanical and physical rock properties is an essential issue in applications related to reservoir geomechanics. Carbonate rocks have complex depositional environments and digenetic processes which alter the rock mechanical properties to varying degrees even at a small distance. This study has been conducted on seventeen core plug samples that have been taken from different formations of carbonate reservoirs in the Fauqi oil field (Jeribe, Khasib, and Mishrif formations). While the rock mechanical and petrophysical properties have been measured in the laboratory including the unconfined compressive strength, Young's modulus, bulk density, porosity, compressional and shear -waves, well logs have been used to do a compar

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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
New Synthesis of Cyclic Imide Compounds for Ampicillin Drug and Studying Their Biological Activity
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Some new cyclic imides are prepared by the reaction of ampicillin drug with different cyclic anhydrides as a first step to form amic acids for ampicillin drug. The second step includes the reaction of prepared amic acids with acetic anhydride and anhydrous sodium acetate with heating in THF as a solvent to give cyclic imide compounds. These compounds are identified by melting points, FT-IR, 1H-NMR, and biological activity

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Publication Date
Thu Dec 31 2020
Journal Name
Political Sciences Journal
Saudi foreign policy towards the countries of the Horn of Africa Case studies of Somalia and Ethiopia
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Since the beginning of the second decade of the twenty-first century, Saudi Arabia tried to pursue an open foreign policy towards many countries in the Horn of Africa, especially with Ethiopia and Somalia, due to the geostrategic qualities that these two countries possess.Despite the development of Saudi foreign policy towards Ethiopia and Somalia, it was soon affected by the tension after the events that the Gulf states went through, that is, the Qatari crisis with Saudi Arabia,especially after most of the countries of the Horn of Africa adhered to a policy of neutrality towards the Gulf-Gulf crisis.

Thus it is expected that despite the geographical proximity and the historical, economic and political relations between Saudi Ara

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Publication Date
Thu Feb 29 2024
Journal Name
Iraqi Journal Of Science
Monitoring the Expansion of Unplanned Urbanization and its Impact on Climate Change based on Google Earth Engine Service, a Case Study of Baghdad / Iraq
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     The earth's surface comprises different kinds of land cover, water resources, and soil, which create environmental factors for varied animals, plants, and humans. Knowing the significant effects of land cover is crucial for long-term development, climate change modeling, and preserving ecosystems. In this research, the Google Earth Engine platform and freely available Landsat imagery were used to investigate the impact of the expansion and degradation in urbanized areas, watersheds, and vegetative cover on the land surface temperature in Baghdad from 2004 to 2021. Land cover indices such as the Normalized Difference Vegetation Index, Normalized Difference Water Index, and Normalized Difference Built-up Index (NDVI, NDWI, an

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Publication Date
Wed Jun 11 2003
Journal Name
Iraqi Journal Of Laser
Microdrop Size Measurement in a Mixing Unit Using Laser Technique
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One of the troublesome duties in chemical industrial units is determining the instantaneous drop size distribution, which is created between two immiscible liquids within such units. In this work a complete system for measuring instantaneous droplet size is constructed. It consists of laser detection system (1mW He-Ne laser), drop generation system (turbine mixer unit), and microphotography system. Two immiscible liquids, water and kerosene were mixed together with different low volume fractions (0.0025, 0.02) of kerosene (as a dispersed phase) in water (as a continuous phase). The experiments were carried out at different rotational speed (1180- 2090 r.p.m) of the turbine mixer. The Sauter mean diameter of the drops was determined by la

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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Molecular study of the relationship of gene expression of some genes with the temperature variation of bacterial growth
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Pseudomonas aeruginosa is an opportunistic pathogen responsible for serious infections. At least three different exopolysaccharides, alginate, polysaccharide synthesis locus (Psl), and pellicle exopolysaccharide (Pel) make up the biofilm matrix in P. aeruginosa . The effect of temperature on the biofilm formation and gene expression was examined by microtiter plate and real-time quantitative polymerase chain reaction (qRT-PCR). To be able to determine the effect of temperature on biofilm formation and gene expression of P. aeruginosa, 303 clinical and environmental samples were collected. Pseudomonas aeruginosa was isolated from 61 (20.1%) and 48 (15.8%) of the clinical and e

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of The Mechanical Behavior Of Materials
Efficiency of CFRP torsional strengthening technique for L-shaped spandrel reinforced concrete beams
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Abstract<p>The present study aims to get experimentally a deeper understanding of the efficiency of carbon fiber-reinforced polymer (CFRP) sheets applied to improve the torsional behavior of L-shaped reinforced concrete spandrel beams in which their ledges were loaded in two stages under monotonic loading. An experimental program was conducted on spandrel beams considering different key parameters including the cross-sectional aspect ratio (<italic>i.e.</italic>, web height/web thickness), and the availability of the CFRP strengthening system. The ledge of the spandrel beams was exposed during testing to a very high eccentric load, which was transferred to the web of the spandrel beam </p> ... Show More
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Publication Date
Mon Apr 15 2019
Journal Name
Proceedings Of The International Conference On Information And Communication Technology
Optimal control of compliant planar robot for safe impact using steepest descent technique
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