The density functional B3LYP is used to investigate the effect of decorating the silver (Ag) atom on the sensing capability of an AlN nanotube (AlN-NT) in detecting thiophosgene (TP). There is a weak interaction between the pristine AlN-NT and TP with the sensing response (SR) of approximately 9.4. Decoration of the Ag atom into the structure of AlN-NT causes the adsorption energy of TP to decrease from − 6.2 to − 22.5 kcal/mol. Also, the corresponding SR increases significantly to 100.5. Moreover, the recovery time when TP is desorbed from the surface of the Ag-decorated AlN-NT (Ag@AlN-NT) is short, i.e., 24.9 s. The results show that Ag@AlN-NT can selectively detect TP among other gases, such as N2, O2, CO2, CO, and H2O.
Vehicle detection (VD) plays a very essential role in Intelligent Transportation Systems (ITS) that have been intensively studied within the past years. The need for intelligent facilities expanded because the total number of vehicles is increasing rapidly in urban zones. Trafï¬c monitoring is an important element in the intelligent transportation system, which involves the detection, classification, tracking, and counting of vehicles. One of the key advantages of traffic video detection is that it provides traffic supervisors with the means to decrease congestion and improve highway planning. Vehicle detection in videos combines image processing in real-time with computerized pattern recognition in flexible stages. The real-time pro
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J Fac Med Baghdad 2023; Vol.65, No. 3 Received:March., 2023 Accepted: June. 2023 Published: Oct. 2023
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PM3 and Unrestricted Hartree Fock (UHF) quantum mechanical methods are carried out for the estimation of reaction path for the breakage of (R-O) bond rupture energies, for twelve ampicillin ester prodrugs derivatives, at their calculated equilibrium geometries, in addition to some physical properties such as heat of formation, total energy, dipole moment and the energy difference of EHOMO and ELUMO (ΔEHOMO-LUMO) energy levels, using the Gaussian-03 program. Comparisons were done between the total energies of the reactants, products, activation energies and transition states. The results show non possible use of some substituted organic groups as a carrier linkage for acidic ampicillin drug, whereas others show possible use as a carrier
... Show MoreQuantum mechanical computations is conducted using DFT (Density Functional Theory) and PM3 (Parameterized Model 3), also, using DFT of (B3LYP) with a 6-311++G (d, p) with G09 application. These molecular three components include structure, electronic charge density and energetic characteristics of chosen phytomedicine compounds. The impact of functional groups on physical characteristics were studied using myricetin, linebacker, and flavone because of their chemical structures. For phytomedicine compounds, we utilized quantum mechanical simulations to estimate bond length, energy, vibration(vib.) modes, charge density and mechanical properties (cruelty, strength, stiffness, for the measurements of the lengths and energy of the
... Show MoreIn this research, the effect of multi-walled carbon nanotubes (MWCNTs) on the alumina/chromia (Al2O3/Cr2O3) nanocomposites has been investigated. Al2O3/Cr2O3-MWCNTs nanocomposites with variable contents of Cr2O3 and MWCNTs were fabricated using coprecipitation process and followed by spark plasma sintering. XRD analysis revealed a good crystallinity of sintered nanocomposites samples and there was only one phase presence of Al2O3-Cr2O3 solid solution. Density, Vickers microhardness, fracture toughness and fracture strength have been measured in the sintered samples. The results show tha
... Show MoreIn this review paper, several studies and researches were surveyed for assisting future researchers to identify available techniques in the field of classification of Synthetic Aperture Radar (SAR) images. SAR images are becoming increasingly important in a variety of remote sensing applications due to the ability of SAR sensors to operate in all types of weather conditions, including day and night remote sensing for long ranges and coverage areas. Its properties of vast planning, search, rescue, mine detection, and target identification make it very attractive for surveillance and observation missions of Earth resources. With the increasing popularity and availability of these images, the need for machines has emerged to enhance t
... Show MoreDensity Functional Theory (DFT) at the B3LYP/6-311G basis set level was performed on six new substituted Schiff base derivatives of PINH [(phenylallylidene) isonicotinohydrazide], The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap [ΔE(HOMO-LUMO)], hardness (η), softness (S), dipole moment (μ), electron affinity (EA), ionization potential (IE), the absolute electronegativity (χ), Global electrophilicity index ( ) and the fraction of electron transferred (ΔN), all have discussed at their equilibrium geometry and their correct symmetry (Cs). Comparisons of the order of inhibition effi
... Show MoreBackground: Prosthodontic services have changed markedly due to an introduction of new materials, techniques and treatment options. The aim of this study were to identify the type of materials and the methods used by dental practitioners in their clinics to construct conventional complete dentures and to specify the type and design for removable partial dentures (RPDs); and to then compare them with those taught in dental schools. Materials and methods: A total of 153 dental practitioners in Sulaimani city completed a written questionnaire. The questionnaire included 19 questions regarding complete and RPDs fabrication. Results: Most of the practitioners provide complete dentures (81.6%) and RPDs (95.3%) in their clinics. Polyvinyl silox
... Show MoreThere is currently a pressing need to create an electro-analytical approach capable of detecting and monitoring genosensors in a highly sensitive, specific, and selective way. In this work, Functionalized Multiwall Carbon Nanotubes, Graphene, Polypyrrole, and gold nanoparticles nanocomposite (f-MWCNTs-GR-PPy-AuNP) were effectively deposited on the surface of the ITO electrode using a drop-casting process to modify it. The structural, morphological, and optical analysis of the modified ITO electrodes was carried out at room temperature using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM) images, atomic force microscopy (AFM) and Fourier transform infrared (FTIR) spectra. Cyclic voltammetry (CV) and electrochemi
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