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.
A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut
... Show MoreIn this study, light elements Li ,10B for (a,n) and (n,a) reactions
as well as o-particle energy from threshold energy to 10 MeV are
used according to the available data of reaction cross sections. The
more recent cross sections data of (a,n) and (n,a) reactions are
reproduced in fine steps 42 Kev for 10B(n,o) Li in the specified
energy range, as well as cross section (o,n) Values were derived from
the published data of (n,a) as a function of a-energy in the same fine
energy steps by using the principle inverse reactions. This calculation
involves only the ground state of Li OB in the reactions 'Li(a,n) B
B (n,a) Li
Introduction
When two charged nuclei overcome their Coulomb repulsion, a
rearrangement
The two-frequency shell model approach is used to calculate the
ground state matter density distribution and the corresponding root
mean square radii of the two-proton17Ne halo nucleus with the
assumption that the model space of 15O core nucleus differ from the
model space of extra two loosely bound valence protons. Two
different size parameters bcore and bhalo of the single particle wave
functions of the harmonic oscillator potential are used. The
calculations are carried out for different configurations of the outer
halo protons in 17Ne nucleus and the structure of this halo nucleus
shows that the dominant configuration when the two halo protons in
the 1d5/2 orbi
Samarium(III) ions react with (l-2(2-benzoinidazolyl-azo)-2-hydroxy-3-naphthoic acid in basic medium (pH = 8.0) forms a red-orange complex at A.max (550nm). The complex was found to be stable for at least 48 hrs. at the given pH. The apparent molar absorptivity is 7776.77 L.mol-1.Cm-1 and a linear calibration curve is obtained in the range (0.639x 10-5M - 6.350x 10 -5M). The stoichiometry of complex was confirmed by using mole ratio method which indicated that ratio of reagent to metal is 3:1. The effects of the presence of different cations and anions as interferences in the determination of samarium(III) under the given conditions were investigated
Zinc Oxide (ZnO) is probably the most typical II-VI
semiconductor, which exhibits a wide range of nanostructures. In
this paper, polycrystalline ZnO thin films were prepared by chemical
spray pyrolysis technique, the films were deposited onto glass
substrate at 400 °C by using aqueous zinc chloride as a spray
solution of molar concentration of 0.1 M/L.
The crystallographic structure of the prepared film was analyzed
using X-ray diffraction; the result shows that the film was
polycrystalline, the grain size which was calculated at (002) was
27.9 nm. The Hall measurement of the film studied from the
electrical measurements show that the film was n-type. The optical
properties of the film were studied using
In this research, new series of Furo-2-quinolone [FQ] compounds have been synthesized. These novel [FQ] compounds were prepared from coumarin derivatives (Furocoumarins: psoralen and isopsoralen).Identifications of these FQ compounds were performed by using infrared spectrum (I.R), Ultraviolet spectrum (U.V) and Nuclear Magnetic Resonance spectrum (H1-NMR) besides some physical data. The cytotoxic screening involves ;using HEP-2 cell line which gave differential responses against tested compounds : 4,6 Dimethyl furo[2, 3-g] coumarin (C1), 1-(2`, 4`, Dimethoxy benzylideneimino)-2,6-dimethyl Furo [2, 3-g] quinoline-2-one (C3) and the angular psoralen of the same derivative
... Show MoreThis study presents the debonding propagation in single NiTi wire shape memory alloy into linear low-density polyethylene matrix composite the study of using the pull-out test. The aim of this study is to investigate the pull-out tests to check the interfacial strength of the polymer composite in two cases, with activation NiTinol wire and without activation. In this study, shape memory alloy NiTinol wire 2 mm diameter and linear fully annealed straight shape were used. The study involved experimental and finite element analysis and eventually comparison between them. This pull-out test is considered a substantial test because its results have a relation with behavior of smart composite materials. The pull-out test was carried out by a u
... Show MoreIn this article, a new deterministic primality test for Mersenne primes is presented. It also includes a comparative study between well-known primality tests in order to identify the best test. Moreover, new modifications are suggested in order to eliminate pseudoprimes. The study covers random primes such as Mersenne primes and Proth primes. Finally, these tests are arranged from the best to the worst according to strength, speed, and effectiveness based on the results obtained through programs prepared and operated by Mathematica, and the results are presented through tables and graphs.
Objectives of this project were to study the effect of 60% crude alcoholic extract of the seeds of cyperus esculentuson induced endometritis in the mice . The plant of cyperus esculentuswas extracted by preparing Alcoholic extract 60% . One hundred microliters of saline containing Escherichia coli (104cfu) was used to induce endometritis, by a single intracervicallyinjection, and endometritis developed after 2 days from injection. The mice were divided into five groups, The first group were treated with alcoholic extract of cyperus esculentusextract 150mg/kg body weight, the second group was treated with a daily 3mg per kg body weight of gentamicin given intra peritoneal,The third group was treated by 75mg/kg of cyperus esculentusextract an
... Show MoreQuality is one of the important criteria to determine the success of product. So quality control is required for all stages of production to ensure a good final product with lowest possible losses. Control charts are the most important means used to monitor the quality and its accuracy is measured by quickly detecting unusual changes in the quality to maintain the product and reduce the costs and losses that may result from the defective items. There are different types of quality control charts and new types appeases involving the concept of fuzziness named multinomial fuzzy quality control chart (FM) , dividing the product to accepted and not may not be accurate therefore adding fuzziness concept to quality charts confirm and a
... Show More