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.
In this study, some attenuation parameters of gamma shields were studied. This shields consisting of composite materials of Unsaturated polyester as a base material and Nano iron oxide (Fe2O3) and, micro iron (Fe) as reinforcement materials at different percentages (1, 3,5,7and 9)wt%, and with different thickness (1, 1.5, 2, 2.5, 3, 3.5and 4) cm. The results showed that the use of nanoparticles is better than the microparticales in the field of radiation shielding. It has been shown that the values of attenuation parameters of gamma it bitter in the case of nanoparticles than case of the use of micro material.
A new, simple, sensitive and fast developed method was used for the determination of methyldopa in pure and pharmaceutical formulations by using continuous flow injection analysis. This method is based on formation a burgundy color complex between methyldopa andammonium ceric (IV) nitrate in aqueous medium using long distance chasing photometer NAG-ADF-300-2. The linear range for calibration graph was 0.05-8.3 mmol/L for cell A and 0.1-8.5 mmol/L for cell B, and LOD 952.8000 ng /200 µL for cell A and 3.3348 µg /200 µL for cell B respectively with correlation coefficient (r) 0.9994 for cell A and 0.9991 for cell B, RSD % was lower than 1 % for n=8. The results were compared with classical method UV-Spectrophotometric at λ max=280 n
... Show MoreCoherent density fluctuation model (CDFM) has been used to calculate the
proton momentum distributions (PMD) and elastic electron scattering form factors,
F(q), of the ground state for some even mass nuclei of fp-shell, such as 52Cr, 58Fe and
64Ni nuclei. Both of the PMD and F(q) have been expressed in terms of the weight
function ( ( ) )
2
f x which is determined by means of the charge density
distributions (CDD) of the nuclei and determined from theory and experiment. The
feature of the long-tail behavior at high momentum region of the PMD’s has been
obtained by both the theoretical and experimental weight functions. The calculated
form factors of these nuclei are in reasonable agreement with those of th
Using three-point bending experiments, the effect of the particle size of SiO2 on the flexural properties of epoxy composites was investigated. Young modulus and flexural strength were studied for different weight percentage of filler (2,4,6,8 and 10) wt%.The size of SiO2 particles varied from micro (100um) to nano (12nm) .
Flexural strength and Young modul were found to increase with the filler content, but when the particle size decreased to the nanoscale, the Young module increased. Flexural strength was higher for microcomposites than nanocomposites.
In this paper we introduce several estimators for Binwidth of histogram estimators' .We use simulation technique to compare these estimators .In most cases, the results proved that the rule of thumb estimator is better than other estimators.
The experiment was conducted at the Agricultural Research Office in Baghdad during July 2020 to test the ability of nanomaterials (ZnO and TiO2) to inhibit ochratoxin A, which is produced by a number of microbiology (fungi) including: Aspergillus ochraceus, A. niger, ,A. steynii, A. carbonarius, Pencillume verrucosum and P. nordicum. The standard ochratoxin A, with known concentration, was treated with different concentrations of nanomaterials (20, 40, 60, and 80 ppm) and two different particle sizes of nanoparticles approximately (15 nm) and (70 nm) for each (ZnO) and TiO2; with 16 transactions. Through an examination of the HPLC, the results showed that all tra
... Show More