Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .
New Azo ligands HL1 [2-Hydroxy-3-((5-mercapto-1,3,4-thiadiazol-2-yl)diazenyl)-1-naphth aldehyde] and HL2 [3-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)diazenyl)-2-hydroxy-1-naphthaldehyde] have been synthesized from reaction (2-hydroxy-1-naphthaldehyde) and (5-amino-1,3,4-thiadiazole-2-thiol) for HL1 and (4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one) for HL2. Then, its metal ions complexes are synthesized with the general formula; [CrHL1Cl3(H2O)], [VOHL1(SO4)] [ML1Cl(H2O)] where M = Mn(II), Co(II), Ni(II) and Cu(II), and general formula; [Cr(L2)2 ]Cl and [M(L2)2] where M = VO(II), Mn(II), Co(II), Ni(II) and Cu(II) are reported. The ligands and their metal complexes are characterized by phisco- chemical spectroscopic
... Show MoreMechanical and thermal properties of composites, consisted of unsaturated polyester resin, reinforced by different kinds of natural materials (Orange peels and Date seeds) and industrial materials (carbon and silica) with particle size 98 µm were studied. Various weight ratios, 5, 10, and 15 wt. % of natural and industrial materials have been infused into polyester. Tensile, three-point bending and thermal conductivity tests were conducted for the unfilled polyester, natural and industrial composite to identify the weight ratio effect on the properties of materials. The results indicated that when the weight ratio for polyester with date seeds increased from 10% to 15%, the maximum Young’s modulus decreased by 54%. When the weight rat
... Show MoreAzo-Schiff base compounds (L1 and L2) have been synthesized from the reaction of m-hydroxy benzoic acid with 1,5-dimethyl-3-[2-(5-methyl-1H-indol-3-yl)-ethylimino]-2-phenyl-2,3- dihydro-1H-pyrazol-4-ylamine and with 3-[2-(1H-indol-3-yl)-ethylimino]-1,5-dimethyl-2-phenyl- 2,3-dihydro-1H-pyrazol-4-ylamine. The free ligands and their complexes were characterized based on elemental analysis, determination of metal, molar conductivity, (1H, 13C) NMR, UV–vis, FT-IR, mass spectra and thermal analysis (TGA). The molar conductance data revealed that all the complexes are non-electrolytes. The study of complex formation via molar ratio in DMF solution has been investigated and results were consistent to those found in the solid complexes with a rat
... Show MoreIn this paper, the theoretical cross section in pre-equilibrium nuclear reaction has been studied for the reaction at energy 22.4 MeV. Ericson’s formula of partial level density PLD and their corrections (William’s correction and spin correction) have been substituted in the theoretical cross section and compared with the experimental data for nucleus. It has been found that the theoretical cross section with one-component PLD from Ericson’s formula when doesn’t agree with the experimental value and when . There is little agreement only at the high value of energy range with the experimental cross section. The theoretical cross section that depends on the one-component William's formula and on-component corrected to spi
... Show MoreThe study dealt with measuring the impact of the availability of each of the content elements of the interaction, electronic services, and information on the evaluation of the users of the government website for its effectiveness in terms of the site’s functions and for measuring the site’s ability to present the organization’s tasks to customer groups.
Authority is concerned with measuring the confidence of customers in the content of the site, and in the organization as a whole. Validity is related to measuring the effectiveness of employing the site’s content to achieve the goal of its creation and in communicating with customers. Availability It is for measuring the ease of use of the site. The relevance, which means
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There is no doubt that the achievement of the manuscripts of There is no doubt various of situations for performing a duty , The diversity of stimuli in humans with sensory, unconscious and instinct sensitive systems. Which leads to a diversity of feelings, sensations, emotions and feelings, This therefore requires different types of function linguistic structures indication , Of that linguistic potential that God willing to be unique, In the function of discharging and venting those feelings and emotions that are raised by its various stimuli, which are only needs and psychological and biological purposes require verification and access and gain it. S
... Show MoreTo evaluate the bioactivity and the cytocompatibility of experimental Bioglass-reinforced polyethylene-based root-canal filling materials. The thermal properties of the experimental materials were also evaluated using differential scanning calorimetry, while their radiopacity was assessed using a grey-scale value (GSV) aluminium step wedge and a phosphor plate digital system. Bioglass 45S5 (BAG), polyethylene and Strontium oxide (SrO) were used to create tailored composite fibres. The filler distribution within the composites was assessed using SEM, while their bioactivity was evaluated through infrared spectroscopy (FTIR) after storage in simulated body fluid (SBF). The radiopacity of the composite fibres and their thermal properties were
... Show MoreNew polymer blend with enhanced properties was prepared from (80 %) epoxy resin (Ep), (20%) unsaturated polyester resin (UPE) as a matrix material. The as-obtained polymer blend was further reinforced by adding Sand particles of particle size (53 μm) with various weight fraction (5, 10, 15, 20 %). Thermal conductivity and sorption measurements are performed in order to determine diffusion coefficient in different chemical solutions (NaOH, HCl) with concentration (0.3N) after immersion for specific period of time (30 days). The obtained results demonstrate that the addition of sand powder to (80%EP/20%UPE) blend leads to an increase of thermal conductivity, with an optimum/minimum diffusion coefficient in (HCl)/(NaOH), respectively.
Nahrawan clay deposits lies in Diyala governorate , 65 Km, NE of Baghdad , according to the previous work in this field, in which they study the reserve belong to category of investigation ( C2 & C1 ) , we choice the proper area to investigation of category (B) with drill net( 200x 200m ) to rise the amount of reserve. The investigation work included drilling (116) boreholes of total depth ranges from (10.0-12.55m) , showed mainly clayey and silty deposits with little sand , and the typical borehole (648) represents all types of sediment in the area , and most of boreholes without sandy deposits , and all of these deposits is Quaternary sediment which is consist of two main sedimentary cycles ( the Pleistocene & Holocene ) . Chemical a
... Show MoreLong memory analysis is one of the most active areas in econometrics and time series where various methods have been introduced to identify and estimate the long memory parameter in partially integrated time series. One of the most common models used to represent time series that have a long memory is the ARFIMA (Auto Regressive Fractional Integration Moving Average Model) which diffs are a fractional number called the fractional parameter. To analyze and determine the ARFIMA model, the fractal parameter must be estimated. There are many methods for fractional parameter estimation. In this research, the estimation methods were divided into indirect methods, where the Hurst parameter is estimated fir
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