Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally, Mulliken's charge transfer of the Ce1xNixO2 system exhibits an ionic bond between Ce or Ni and O, and covalent bonds between Ce and Ni atoms. The analysis of absorption spectra demonstrates that Ni-doped CeO2 is a material with potential use in photocatalytic, photovoltaic, and solar panels.
Optical fiber technology is without a doubt one of the most significant phases of the communications revolution and is crucial to our daily lives. Using the free version (2022) of RP Fiber Calculator, the modal properties for optical fibers with core radii (1.5−7.5) μm, core index (1.44−1.48) and cladding index (1.43−1.47) have been determined at a wavelength of 1000 nm. When the fiber core’s radius is larger than its operating wavelength, multimode fibers can be created. The result is a single-mode fiber in all other cases. All of the calculated properties, it has been shown, increase with increasing core radius. The modes’ intensity profiles were displayed.
The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
... Show MoreA computational investigation is carried out to describe the behaviour of reflected electrons upon a charged insulator sample and producing mirror effect images. A theoretical expression for the scanning electron path equation is derived concerning Rutherford scattering and some electrostatic aspects. The importance of the derived formula come from its correlation among some of the most important parameters that controls the mirror effect phenomena. These parameters, in fact, are the trapped charges, incident angle and the scanning potential which investigated by considering its influences on the incident electrons. A pervious experimental operation requirements are adopted for operating the introduced expression. However, the obtained r
... Show MoreIn this paper, the process for finding an approximate solution of nonlinear three-dimensional (3D) Volterra type integral operator equation (N3D-VIOE) in R3 is introduced. The modelling of the majorant function (MF) with the modified Newton method (MNM) is employed to convert N3D-VIOE to the linear 3D Volterra type integral operator equation (L3D-VIOE). The method of trapezoidal rule (TR) and collocation points are utilized to determine the approximate solution of L3D-VIOE by dealing with the linear form of the algebraic system. The existence of the approximate solution and its uniqueness are proved, and illustrative examples are provided to show the accuracy and efficiency of the model.
Mathematical Subject Classificat
... Show MoreThis article includes the preparation of luminescence materials from rare earth (Eu ) ion doping Yttrium Oxide (Y2O3) 70% and SiO2 25% and study the characteristics of phosphors for ultraviolet to visible conversion. The phosphor materials have been synthesized by two steps: Preparing the powder by solid state method using Y2O3, SiO2 and Eu2O3 with doping materials concentration (70%, 25% and 5%) respectively and different calcination temperature (1000, 1200 and 1400 oC).
The second step is to prepare the colloid solution by dispersing the produced powder in a polyvinyl alcohol solution (4%) .
Powde
... Show MoreIn the present study, pure Poly(viny1 alcohol) (PVA) and pyromellitic dianhydride (PMDA) cross linked PVA with (0,5,10,15 and 20)wt.% and doped with different molarity (5,9)M of sulfuric acid (H2SO4) were prepared by the solution casting method and were characterized as a function of frequency in the range (1-100) KHz.
The FT-IR results showed that the strong broad band observed at 3738.05 and 3857.63 cm-1 may be assigned to O-H stretching due to the strong hydrogen bond of intramolecular and intermolecular type in PVA film. When PVA is doped with 5M and 9M H2SO4, a new peak was noticed at 813 cm-1, this peak may be due to the fo
... Show MoreThis research aims at studying the websites of Iraqi ministries to determine the extent of the use of electronic communication in the practice of public relations' activities through these sites, which represent a formal means of communication between the ministry and its people.
The research consists of three chapters: chapter one studies the methodological framework of the research; chapter two includes three units: unit one studies technologies of electronic communication including its concept, features and types; unit two studies electronic publications i.e. its concept and features; and unit three deals with designing the electronic websites .it ends with chapter three which is divided into two sections: section one studies the
In this work, vanadium pentoxide (V2O5) thin films were prepared using rf magnetron sputtering on silicon wafer and glass substrates from V2O5 target at 200 °C substrate temperature, followed by annealing at 400 and 500 °C in air for 2 h. The prepared thin films were examined by X-ray diffraction (XRD), forier transform infra-red spectroscopy (FTIR), UV-visible absorbance, and direct current coductivity to study the effects of annealing temperature on their structural and optical properties. The XRD analysis exhibited that the annealing promoted the highly crystallized V2O5 phase that is highly orientated along the c direction. The crystalline size increased from 22.5 nm to 35.4 nm with increasing the annealing
... Show MoreCadmium Oxide films have been prepared by vacuum evaporation technique on a glass substrate at room temperature. Structural and optical properties of the films are studied at different annealing temperatures (375 and 475) ËšC, for the thickness (450) nm at one hour. The crystal structure of the samples was studied by X- ray diffraction. The highest value of the absorbance is equal to (78%) in the wavelength (530) nm, at annealing temperature (375) ËšC. The value of at a rate of deposition is (10) nm/s. The value of optical energy gap found is equal to (2.22) eV.