In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.
Motivated by the vital role played by transition metal nitride (TMN) composites in various industrial applications, the current study reports electronic properties, thermodynamic stability phase diagram, and vacancy formation energies of the plausible surfaces of NiAs and WC-type structures of δ3-MoN and δ-WN hexagonal phases, respectively. Low miller indices of various surface terminations of δ3-MoN and δ-WN namely, (100), (110), (111), and (001) have been considered. Initial cleaving of δ3-MoN bulk unit cell offers separate Mo and N terminations signified as δ3-MoN (100): Mo, δ3-MoN(100):N, δ3-MoN(111):Mo, δ3-MoN(111):Mo, and δ3-MoN(001):Mo. However, the (110) plane reveals mix-truncated with both molybdenum and nitrogen atoms i
... Show MoreCerium 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 effect 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,
... Show MoreCerium 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,
... Show MoreThe effect of subinhibitory concentration of Antibiotics on the Adherence of S.aureus (Coagulase Positive Staphylococci), and S.epidermidis (Coagulase negative Staphylococci) and Pseudomonas aeruginosa, Enterobacter cloacae, Citobacter freundi (Gram negative bacteria) was done and the results revealed that Rifampicin was the best antibiotic inhibiting Staphylococci adherence and Vancomycin has less effect on the adherence of Staphylococci, whereas Tetracyclin was the best antibiotic inhbiting Gram negative bacteria adherence and Amikacin has the lest less effect on inhibiting bacterial adherence.
In this research, we studied the effect of concentration carriers on the efficiency of the N749-TiO2 heterogeneous solar cell based on quantum electron transfer theory using a donor-acceptor scenario. The photoelectric properties of the N749-TiO2 interfaces in dye sensitized solar cells DSSCs are calculated using the J-V curves. For the (CH3)3COH solvent, the N749-TiO2 heterogeneous solar cell shows that the concentration carrier together with the strength coupling are the main factors affecting the current density, fill factor and efficiency. The current density and current increase as the concentration increases and the
Zinc sulfide(ZnS) thin films of different thickness were deposited on corning glass with the substrate kept at room temperature and high vacuum using thermal evaporation technique.the film properties investigated include their absorbance/transmittance/reflectance spectra,band gap,refractive index,extinction coefficient,complex dielectric constant and thickness.The films were found to exhibt high transmittance(59-98%) ,low absorbance and low reflectance in the visible/near infrared region up to 900 nm..However, the absorbance of the films were found to be high in the ultra violet region with peak around 360 nm.The thickness(using optical interference fringes method) of various films thichness(100,200,300,and 400) nm.The band gap meas
... Show MoreThe rheological and fusion behavior of polyvinyl chloride (PVC) compounds plays a dominant role in
the processing operations and in the development of physical properties in the processed material. A
comprehensive study was made in this work to evaluate the effect of shear and thermal history on stability, mechanical and rheological properties of rigid PVC compounds. Different samples of Rigid Poly vinyl chloride including dry blend powder, granules, and bottles molded from both were examined. A study was also made on recycled RPVC where 25% of reclaimed material was continuously blended with fresh dry blend and processed for 15 cycles. Results showed that compaction of the PVC material took place in the brabender plastograph at co
Two grades of paving asphalt with penetration of 46 and 65 are studied for determining changes in their physical and chemical properties caused by ageing.
The ageing process has been conducted on two petroleum paving asphalt cement using thin film oven test at 150, 163 and 175 C, and ageing time 5, 10,15, 20, 25 and 30 hours. The effect of ageing time and temperature on penetration, kinematic viscosity, softening point, solubility in trichloroethylene, heat loss and changes in chemical composition are investigated. The results of thin film oven test process indicte that the asphaltenes concentration of all aged asphalt increases with increasing ageing time, while the opposite was observed for polar-aromatic and naphthene-aromatic. The