Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
The rise of antibiotic-resistant bacteria necessitates the exploration of novel antimicrobial agents. Yttrium oxide nanoparticles (Y₂O₃) have shown potential due to their unique physicochemical properties and antibacterial activities against various pathogens. This study investigates the cytotoxic and antibacterial effects of Y₂O₃ nanoparticles against Serratia fonticuli and Citrobacter koseri, bacteria isolated from cholangitis patients. Bacterial strains were isolated from bile specimens and confirmed using standard microbiological techniques. The methods of X-ray diffraction (XRD), (SEM), and Frequency transform-infrared spectroscopic (FT-IR) were used to characterize YO₃ particles. Using a microdilution technique, the minimum
... Show MoreIn the geotechnical and terramechanical engineering applications, precise understandings are yet to be established on the off-road structures interacting with complex soil profiles. Several theoretical and experimental approaches have been used to measure the ultimate bearing capacity of the layered soil, but with a significant level of differences depending on the failure mechanisms assumed. Furthermore, local displacement fields in layered soils are not yet studied well. Here, the bearing capacity of a dense sand layer overlying loose sand beneath a rigid beam is studied under the plain-strain condition. The study employs using digital particle image velocimetry (DPIV) and finite element method (FEM) simulations. In the FEM, an experiment
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Objectives: The study is carried out to assess functional performance for heart's valve replacement patients and find out relationship with sociodemographic data and clinical data
Methodology: Descriptive design is carried out at cardiac surgery centers in Baghdad ; Ibn -Al Betar Specialized for cardiac surgery center and Al-Iraqi center for cardiac disease. its initiation from December28the 2013 to September 1st 2014,A non- probability (purposive) sample of 50 adults patients are attended cardiac surgery centers at Baghdad city and who have heart valves replacement. The data collection through development of questionnaire which is composed from three parts(socio demographic data, clinical information, functional performa
Background: Periodontitis and type 2 diabetes mellitus are both considered as a chronic disease that affect many people and have an interrelationship in their pathogenesis. Objective: The aim is to evaluate the salivary levels of interleukin-17 (IL-17) and galectin-3 in patients with periodontitis and type-2 diabetes mellitus. Materials and Methods: The samples were gathered from 13 healthy (control group) and 75 patients split into 3 groups, 25 patients with type 2 diabetes mellitus and healthy periodontium (T2DM group), 25 patients with generalized periodontitis (P group), and 25 patients with generalized periodontitis and type 2 diabetes mellitus (P-T2DM group). Clinical periodontal parameters were documented. The concentration of IL-17
... Show More(Cu1-x,Agx)2ZnSnSe4 alloys have been fabricated with different Ag content(x=0, 0.1, and 0.2) successfully from their elements. Thin films of these alloys have been deposited on coring glass substrate at room temperature by thermal evaporation technique under vacuum of 10-5Torr with thickness of 800nm and deposition rate of 0.53 nm/sec. Later, films have been annealed in vacuum at (373, and 473)K, for one hour. The crystal structure of fabricated alloys and as deposited thin films had been examined by XRD analysis, which confirms the formation of tetragonal phase in [112] direction, and no secondary phases are founded. The shifting of main polycrystalline peak (112) to lower Bragg’s angle as compared to Cu2ZnSnSe4 angle refers to incorpora
... Show MoreIs the subject of environmental analysis of the important issues that should occupy the attention of the departments of banks in general and banks in particular, the research sample, regardless of their size and the nature of its activity, So if the current era and witnessing rapid developments and changes, making the banking environment is more complex and interconnected than ever, And it became not possible for banks to be aware and understand the external environment variables without an analysis of the various constituent elements and influential heavily in its financial and administrative,Therefore research aims to find out the relationship between the external environment and banking facilities analysis application on the Rafidain
... Show MoreThin films ZrO2: MgO nanostructure have been synthesized by a radio frequency magnetron plasma sputtering technique at different ratios of MgO (0,6, 8 and 10)% percentage to be used as the gas sensor for nitrogen dioxide NO2. The samples were investigated by X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) and sensing properties were also investigated. The average particle size of all prepared samples was found lower than 33.22nm and the structure was a monoclinic phase. The distribution of grain size was found lower than36.3 nm and uninformed particles on the surface. Finally, the data of sensing properties have been discussed, where the
... Show MoreThe extraction of pesticides is a critical and urgent issue in the preparation for and determination of pesticide residues. The lack of a quick, easy, and successful extraction process is the most critical and challenging problem, even if diagnostic tools have improved and pesticide residues have been better understood. This study contrasted the QuEChERS method, which uses gas chromatography with a flame ionization detector, with the LLE method, which uses liquid-liquid extraction, in order to extract pyridaben from cucumbers and spiromesifen from tomatoes. The GC-FID device was employed to ascertain the spiromesifen LOD and LOQ, which were 0.002 μg mL-1 and 0.00
Low conversion copolymerization of N-vinyl-2-pyrrolidon M.W = (111.14) VP (monomer-1) has been conducted with acrylic acid AA and methymethacrylate MMA in ethanol at 70ºC , using Benzoyl peroxide BPO as initiator . The copolymer composition has been determined by elemental analysis. The monomer reactivity ratios have been calculated by the Kelen-Tudos and Finman-Ross graphical procedures . The derived reactivity ratios (r1 , r2 ) are : (0.51 , 4.85) for (VP / AA ) systems and (0.34 , 7.58) for (VP , MMA) systems , and found the reactivity ratios of the monomer AA , MMA is mor than the monomer VP in the copolymerization of (VP / AA) and (VP /MMA) systems respectly . The reactivity ratios values were used for microstructures calculation.