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.
Introduction: Carrier-based gutta-percha is an effective method of root canal obturation creating a 3-dimensional filling; however, retrieval of the plastic carrier is relatively difficult, particularly with smaller sizes. The purpose of this study was to develop composite carriers consisting of polyethylene (PE), hydroxyapatite (HA), and strontium oxide (SrO) for carrier-based root canal obturation. Methods: Composite fibers of HA, PE, and SrO were fabricated in the shape of a carrier for delivering gutta-percha (GP) using a melt-extrusion process. The fibers were characterized using infrared spectroscopy and the thermal properties determined using differential scanning calorimetry. The elastic modulus and tensile strength tests were dete
... Show MoreElectronic remote identification (ER-ID) is a new radio frequency (RF) technology that is initiated by the Federal Aviation Authorities (FAA). For security reasons, traffic control, and so on, ER-ID has been applied for drones by the FAA to enable them to transmit their unique identification and location so that unauthorized drones can be identified. The current limitation of the existing ER-ID algorithms is that the application is limited to the Wi-Fi and Bluetooth wireless controllers, which results in a maximum range of 10–20 m for Bluetooth and 50–100 m for Wi-Fi. In this study, a mathematical computing technique based on finite state automaton (FSA) is introduced to expand the range of the ER-ID RF system and reduce the ene
... Show MoreThe purpose of this paper is to model and forecast the white oil during the period (2012-2019) using volatility GARCH-class. After showing that squared returns of white oil have a significant long memory in the volatility, the return series based on fractional GARCH models are estimated and forecasted for the mean and volatility by quasi maximum likelihood QML as a traditional method. While the competition includes machine learning approaches using Support Vector Regression (SVR). Results showed that the best appropriate model among many other models to forecast the volatility, depending on the lowest value of Akaike information criterion and Schwartz information criterion, also the parameters must be significant. In addition, the residuals
... Show MoreMesoporous silica (MPS) nanoparticle was prepared as carriers for drug delivery systems by sol–gel method from sodium silicate as inexpensive precursor of silica and Cocamidopropyl betaine (CABP) as template. The silica particles were characterized by SEM, TEM, AFM, XRD, and N2adsorption–desorption isotherms. The results show that the MPS particle in the nanorange (40-80 nm ) with average diameter equal to 62.15 nm has rods particle morphology, specific surface area is 1096.122 m2/g, pore volume 0.900 cm3/g, with average pore diameter 2.902 nm, which can serve as efficient carriers for drugs. The adsorption kinetic of Ciprofloxacin (CIP) drug was studied and the data were analyzed and found to match well with
... Show MoreWeed control with chemicals is a challenging process that should be performed in a rational way to reduce their negative impact on the surrounding environment. The growth of artificial intelligence algorithms encourages researchers to develop smart spraying robots that detect and spray weeds and distinguish them from the main crop which leads to sustainable use of these chemicals and achieves some of the sustainable development goals. However, few studies are available to comprehensively compare different versions of YOLO algorithm to detect weed. In this research, seven versions of YOLO algorithms were evaluated for their performance to detect and spray four t
This work is based on the synthesis of Cobalt(II) and Cadmium(II) mixed-ligands compounds obtained from the reaction of N'-(4-methylsulfanyl-benzoyl)-hydrazine carbodithioic acid methyl ester as a ligand and using ethylendiamine (en), 2,2'-bipyridine (bipy) or 1,10-phenanthroline (phen) as a co-ligand. The synthesis of ligand (HL) was based on multi-steps synthetic procedure. The reaction of 4-methylsulfanyl-benzoyl chloride with hydrazine gave 4-methylsulfanyl-benzoic acid hydrazide. This compound was reacted with carbon disulfide and potassium hydroxide in methanol to yield N'-(4-methylsulfanylbenzoyl)-hydrazine potassium thiocarbamate, which upon reaction with methyl iodide resulted in the formation of the ligand. A range of physico-chem
... Show MoreThe electrical and thermal performance of a typical single pass hybrid photovoltaic/thermal (PV/T) air collector is modeled, simulated and analyzed for two selected case studies in Iraq. An improved mathematical thermo-electrical model is derived in terms of design, operating and climatic parameters of the hybrid solar collector to evaluate its important characteristics: collector flow and heat removal factors, PV maximum power point and its temperature coefficient, and overall power and efficiency. Unlike previous PV/T thermal models, the present model is obtained with some additions and corrections in radiation and convection heat coefficients for the top loss and for the air duct with more applicable sky temperature correlation. The well
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