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 hydrophilic interaction chromatography has been investigated to separate 2-deoxycytidine chosen for nucleoside. A small molecule with specific features for human serum samples was 2-deoxycytidine tested. 2-deoxycytidine has been applied to self-made stationary hydrophilic phases (ZIC1 and ZIC5). The deoxycytidine (dCD) retention was investigated with varying concentrations of sodium acetate buffer, acetonitrile%, and pH. The results confirmed the hydrophilicity of 2-deoxycytidine. The exchanger retention mechanism was studied taking into account 2-deoxycytidine used for describing the interaction of hydrophilic and cation. For both ZIC1 and ZIC5 exchangers, we described and discussed the influence of chromatographic conditions (co
... Show MoreThis study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.
... Show MorePreviously many properties of graphene oxide in the field of medicine, biological environment and in the field of energy have been studied. This diversity in properties is due to the possibility of modification on the composition of this Nano compound, where the Graphene oxide is capable of more modification via addition other functional groups on its surface or at the edges of the sheet. The reason for this modification possibility is that the Sp3 hybridization (tetrahedral structure) of the carbon atoms in graphene oxide, and it contains many oxygenic functional groups that are able to reac with other groups. In this research the effect of addition of some amine compounds on electrical properties of graphene oxide has been studied by the
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This study investigates the mechanical compression properties of tin-lead and lead-free alloy spherical balls, using more than 500 samples to identify statistical variability in the properties in each alloy. Isothermal aging was done to study and compare the aging effect on the microstructure and properties.
The results showed significant elastic and plastic anisotropy of tin phase in lead-free tin based solder and that was compared with simulation using a Crystal Plasticity Finite Element (CPEF) method that has the anisotropy of Sn installed. The results and experiments were in good agreement, indicating the range of values expected with anisotropic properties.
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... Show MoreThin films of vanadium oxide nanoparticles doped with different concentrations of europium oxide (2, 4, 6, and 8) wt % are deposited on glass and Si substrates with orientation (111) utilizing by pulsed laser deposition technique using Nd:YAG laser that has a wavelength of 1064 nm, average frequency of 6 Hz and pulse duration of 10 ns. The films were annealed in air at 300 °C for two hours, then the structural, morphological and optical properties are characterized using x-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM) and UV-Vis spectroscopy respectively. The X-ray diffraction results of V2O5:Eu2O3 exhibit that the film has apolycrystalline monoclinic V2O5 and triclinic V4O7 phases. The FESEM image shows a h
... Show MoreThe research aims to shed light on the importance of Natural gas as a National wealth is not being used optimally to be a financial resource is important to Iraq in addition to Oil, as well as could be used as an important Source of Energy, instead of burning gas is a waste of wealth and Contribute to the contamination of the environment. Research Reviews the importance of Natural gas, where is currently about a quarter of global energy consumption. Then deals with the reality of the gas industry in Iraq and winning because of the volume of waste incineration, which reached a rate (45%) of the gas Associated with oil, where Iraq is fourth globally in Terms of the amount of gas Burned. Finally, this paper discusses the future of n
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An experiment was carried out by using pots in kalar horticulture station/ Sulaimani province on soil which is talken form on once region field in the seasoning growth(20062007). The objective was to study interaction of different levels from urea fertilizer (zero, 0.20, 0.40, 0.80 gm / 4 kg soil in pot). These levels were equal to (zero, 25, 50, 100, kg uera / D) and super phosphate levels (zero, 0.24, 0.48, gm / 4 kg soil in pot).These levels were equal to(zero, 30, 60, kg / D) in morphological and physiological characteristies (ex. dry weight, leaf area, absolute growth rate, protein percentage, and chlorophyll content) of Ipa (95) wheat variety. This experiment was carried out by completely Randomized Design (C. R. D.). Re
The reactions of ozone with 2,3-Dimethyl-2-Butene (CH3)2C=C(CH3)2 and 1,3-Butadiene CH2=CHCH=CH2 have been investigated under atmospheric conditions at 298±3K in air using both relative and absolute rate techniques, and the measured rate coefficients are found to be in good agreement in both techniques used. The obtained results show the addition of ozone to the double bond in these compounds and how it acts as function of the methyl group substituent situated on the double bond. The yields of all the main products have been determined using FTIR and GC-FID and the product studies of these reactions establish a very good idea for the decomposition pathways for the primary formed compounds (ozonides) and give a good information for the effe
... Show MoreThis study was carried out from February to October 2012 in six semi salty ponds in Gwer sub-district which is the first work in the area. A total of 32 species and 2 genera of algae where reported as the new records. Mostly the non diatoms are belonging to Cyanophyta, Chlorophyta, Euglenophyta, Cryptophyta, Chrysophyceae, while diatoms or Bacilariophyceae are belong to pennals- order.