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.
Abstract
In this research, a study of the behavior and correlation between sunspot number (SSN) and solar flux (F10.7) have been suggested. The annual time of the years (2008-2017) of solar cycle 24 has been adopted to make the investigation in order to get the mutual correlation between (SSN) and (F10.7). The test results of the annual correlation between SSN & F10.7 is simple and can be represented by a linear regression equation. The results of the conducted study showed that there was a good fit between SSN and F10.7 values that have been generated using the suggested mutual correlation equation and the observed data.
This investigation was carried out to estimate the antiparasitic potential of silver and Chitosan nanoparticles loaded with spiramycin against toxoplasmosis infected. After mice injected intraperitoneal in a dose 103viable tachyzoites for acute infection; then treated with spiramycin, chitosan nanoparticles and silver nanoparticles as a single or combined therapy given for seven days. Peritoneal fluid examination revealed a significant decrease in the number of
Background: Bone mineral density (BMD) has been assessed using Dual-Energy X-ray absorptiometry (DEXA). This procedure is considered to be of vital importance in assessing the general condition of individuals concerning their skeletal mineralization. BMD is measured according to the results of the DEXA examination of the vertebral column and pelvis. Although diabetes mellitus (D.M.)is known to affect BMD, the information regarding this relationship is not currently particularly clear. Objective: This study concentrates on the point that the assessment of BMD for the vertebral column is insuffi-cient to give a realistic and correct picture of the mineralization of the remaining part of the skeleton. Besides, this study elicited a gen
... Show MoreA nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na
... Show MoreAs modern radiotherapy technology advances, radiation dose and dose distribution have improved significantly. As part of a natural evolution, there has recently been renewed interest in therapy, particularly in the use of heavy charged particles, because these types of radiation serve theoretical advantages in all biological and physical aspects. The interactions of alpha particle with matter were studied and the stopping powers of alpha particle with Breast Tissue were calculated by using Beth-Bloch equation, Zeigler's formula and SRIM software, also the Range and Liner Energy Transfer (LET) and Breast Thickness As well as Dose and Dose equivalent for this particle were calculated by using Mat lab language for (0.01-200) MeV alpha ene
... Show MoreNuclear medicine is important for both diagnosis and treatment. The most common treatment for diseases is radiation therapy used against cancer. The radiation intensity of the treatment is often less than its ability to cause damage, so radiation must be carefully controlled. The interactions of alpha particle with matter were studied and the stopping powers of alpha particle with ovary tissue were calculated using Beth-Bloch equation, Zeigler’s formula and SRIM Software also the range and Liner Energy Transfer (LET) and ovary thickness as well as dose and dose equivalent for this particle were calculated by using Matlab language for (0.01-200) MeV alpha energy.
In this work, chemical oxidation was used to polymerize conjugated polymer "Polypyrrole" at room temperature Graphene nanoparticles were added by in situ-polymerization to get (PPY-GN) nano. Optical and Electrical properties were studied for the nanocomposites. optical properties of the nanocomposites were studied by UV-Vis spectroscopy at wavelength range (200 -800 nm). The result showed optical absorption spectra were normally determined and the result showed that the maximum absorbance wave length at 280nm and 590nm. The optical energy gap has been evaluated by direct transition and the value has decreased from (2.1 eV for pure PPy) to (1.3 eV for 5 %wt. of GN). The optical constants such as the band tail width ΔE was evaluated, the
... Show MoreA simple, sensitive and rapid method was used for the estimate of: Propranolol with Bi (III) to prove the efficiency, reliability and repeatability of the long distance chasing photometer (NAG-ADF-300-2) using continuous flow injection analysis. The method is based on a reaction between propranolol and Bi (III) in an aqueous medium to obtain a yellow precipitate. Optimum parameters were studied to increase the sensitivity for the developed method. A linear range for calibration graph was 0.1-25 mmol/L for cell A and 1-40 mmol/L for cell B, and LOD 51.8698 ng/200 µL and 363.0886 ng /200 µL , respectively to cell A and cell B with correlation coefficient (r) 0.9975 for cell A, 0.9966 for cell B, RSD% was lower than 1%, (n = 8) for the
... Show More