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 .
This paper presents comprehensive analysis and investigation for 1550nm and 1310nm ring optical modulators employing an electro-optic polymer infiltrated silicon-plasmonic hybrid phase shifter. The paper falls into two parts which introduce a theoretical modeling framework and performance assessment of these advanced modulators, respectively. In this part, analytical expressions are derived to characterize the coupling effect in the hybrid phase shifter, transmission function of the modulator, and modulator performance parameters. The results can be used as a guideline to design compact and wideband optical modulators using plasmonic technology
The present work reports the performance of three types of polyethersulfone (PES) membrane in the removal of highly polluting and toxic lead Pb2+ and cadmium Cd2+ ions from a single salt. This study investigated the effect of operating variables, including pH, types of PES membrane, and feed concentration, on the separation process. The transport parameters and mass transfer coefficient (k) of the membranes were estimated using the combined film theory-solution-diffusion (CFSD), combined film theory-Spiegler-Kedem (CFSK), and combined film theory-finely-porous (CFFP) membrane transport models. Various parameters were used to estimate the enrichment factors, concentration polarization modulus, and Péclet number. The pH values signif
... Show MoreIn the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut
Abstract
Language is one of God’s blessings to human beings through which he
distingushed them from other creatures, then how if this language was arabic.
God honored this language and in which he descended his Gracious Boole
that gave it glory and magnificance, and made it an immortal revelation to the
arab nation in their poetry, oration, history and human tendency to the life of
knowledge, mind leadershipe, innovation and progress.
This study aimed at evaluating the arabic language come program for
the new teachers. The sample was of (25) participants who were shown a
questionaire consisting of (60) items distributed on (9) fields. Then, the data
was processed statisically by using preauency rate, Kai s
Experimental tests were conducted to investigate the thermal performance (cooling effect) of water mist system consisting of 5μm volume median diameter droplets in reducing the heat gain entering a room through the roof and the west wall by reducing the outside surface temperature due to the evaporative cooling effect during the hot dry summer of Baghdad/Iraq. The test period
was Fifty one days during the months May, June, and July 2012. The single test day consists of 16 test hours starting from 8:00 am to 12:00 pm. The results showed a reduction range of 1.71 to 15.5℃ of the roof outside surface temperature and 21.3 to 76.6% reduction in the daily heat flux entering the room through the roof compared with the case of not using w
Tin Selenide (SnSe) Nano crystalline thin films of thickness 400±20 nm were deposited on glass substrate by thermal evaporation technique at R.T under a vacuum of ∼ 2 × 10− 5 mbar to study the effect of annealing temperatures (as-deposited, 100, 150 and 200) °C on its structural, surface morphology and optical properties. The films structure was characterized using X-ray diffraction (XRD) which showed that all the films have polycrystalline in nature and orthorhombic structure, with the preferred orientation along the (111) plane. These films was synthesized of very fine crystallites size of (14.8-24.5) nm, the effect of annealing temperatures on the cell parameters, crystallite size and dislocation density were observed.
... Show MoreThis work reports the study of heat treatment effect on the structural, morphological, optical and electrical properties of poly [3-hexylthiophene] and its blend with [6,6]-phenyl C61 butyric acid methyl ester ( P3HT:PC61BM). X-ray diffraction (XRD) measurements show that the crystallinity of the films increased with annealing. The evaluation of surface roughness and morphology was investigated using atomic force microscope (AFM), and field emission scanning microscope(FESEM). The optical properties were emphasized a strong optical absorption of P3HT compared with the blend. Hall effect measurement was used to study the electrical properties which revealed there is an increase in the electrical conductivity and Hall mobility of th
... Show MorePolyimide/polyaniline nanofiber composites were prepared by in situ polymerization with various weight percentages of polyaniline (PANI) nanofibers. X-ray diffraction (XRD) and Fourier transform infrared spectra (FT-IR), proved the successful preparation of PANI nanofiber composite films. In addition, thermal stability of PI/PANI nanofiber composites was superior relative to PI, having 10 % gravimetric loss in the range of 623 °C to 671 °C and glass transition temperature of 289 °C to 297 °C. Furthermore, the values of the loss tangent tanδ and AC conductivity σAC of the nanocomposite films were notably higher than those of pure polyimide. The addition of 5 wt.% to 15 wt.% PANI