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 .
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 MoreCopper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the
... Show MoreCopper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the
... Show MoreUtilizing phase change materials in thermal energy storage systems is commonly considered as an alternative solution for the effective use of energy. This study presents numerical simulations of the charging process for a multitube latent heat thermal energy storage system. A thermal energy storage model, consisting of five tubes of heat transfer fluids, was investigated using Rubitherm phase change material (RT35) as the. The locations of the tubes were optimized by applying the Taguchi method. The thermal behavior of the unit was evaluated by considering the liquid fraction graphs, streamlines, and isotherm contours. The numerical model was first verified compared with existed experimental data from the literature. The outcomes re
... 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
In present project, new Schiff base of 4, 4'- (((1E, 1'E)-1,4-.phenylenebis- (methane-ylylidene))-bis-(azane-ylylidene)) bis-(5-(4-chlorophenyl) -4H -1,2,4-triazole-3-thione) (L3) has been synthesized by condensation of 4-amino-5-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione with benzene-1,4-dicarboxaldehyde. The new asymmetrical Schiff base (L3) used as a ligand to synthesize a new complex with Co(II), Ni(II), Cu(II), Pd(II), and Pt(IV) metal ions by 1:2 (Metal: ligand) ratio. New ligand and their complexes have been exanimated and Confirmed by Fourier-transform infrared (FT-IR), Ultraviolet-visible (UV-visible), Proton nuclear magnetic resonance (1HNMR), carbon13 nuclear magnetic resonance (13CNMR), carbon-hydrogen nitrogen sulf
... Show MoreThe present study investigates the notion of untranslatability where the concept of equivalence is reconsidered since the misconceptions, related to the said concept, inevitably lead to the emergence of untranslatability. Identifying equivalence as relative, approximate and necessary identity makes the notion of untranslatability a mere theorization. The objectives of the present study are (1) to investigate the notion of untranslatability in terms of the misconceptions associated with the concept of equivalence (2) to examine the possibility of translatability from Arabic into English focusing on culture-bound euphemistic expressions in the Quran as an area of challenge in translation. Data on the translation of culture-bound euphemistic e
... Show MoreThe article describes a study on the role of vitamin C as a protective agent for the teeth, gum, and implants using quantum chemical calculations and polarization tests. The Density Functional Theory (DFT) at 6-311G (d, p) basis set is used to estimate the ability of vitamin C to inhibit the corrosion of the abovementioned parts. The experimental study was performed in a at human body media simulator (Hank’s balanced salt solution) at a temperature of 37°C. The compound was optimized for its ground state, physical properties, and corrosion parameters. Further, HOMO, LUMO, energy gap, dipole moment, and other parameters were used to predict the inhibitor’s efficiency. Gaussian 09, UCA-FUKUI, MGL tools, DSV, and LigPlus software was used
... Show MoreThis research studies the development and synthesis of blended nanocomposites filled with Titanium dioxide (TiO2). Blended nanocomposites based on unsaturated polyester resin (UPR) and epoxy resins were synthesized by reactive blending. The optimum quantity from nano partical of titanium dioxide was selected and different weight proportions 1%, 3%, 5%, and 7% ratios of new epoxy are blended with UPR resin. The dielectric breakdown strength and thermal conductivity properties of the blended nanocomposites were compared with those of the basis material (UPR and 3% TiO2).The results show good compatibility epoxy resins with the UPR resin on blending, dielectric breakdown strength values are higher while thermal conductivity values of
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