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 work is concerned with building a three-dimensional (3D) ab-initio models that is capable of predicting the thermal distribution of laser direct joining processes between Polymethylmethacrylate (PMMA) and stainless steel 304(st.st.304). ANSYS® simulation based on finite element analysis (FEA) was implemented for materials joining in two modes; laser transmission joining (LTJ) and conduction joining (CJ). ANSYS® simulator was used to explore the thermal environment of the joints during joining (heating time) and after joining (cooling time). For both modes, the investigation is carried out when the laser spot is at the middle of the joint width, at 15 mm from the commencement point (joint edge) at traveling time of 3.75 s. Process par
... Show MorePhase change materials are known to be good in use in latent heat thermal energy storage (LHTES) systems, but one of their drawbacks is the slow melting and solidification processes. So that, in this work, enhancing heat transfer of phase change material is studied experimentally for in charging and discharging processes by the addition of high thermal conductive material such as copper in the form of brushes, which were added in both PCM and air sides. The additions of brushes have been carried out with different void fractions (97%, 94% and 90%) and the effect of four different air velocities was tested. The results indicate that the minimum brush void fraction gave the maximum heat transfer in PCM and reduced the time
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Metal cutting processes still represent the largest class of manufacturing operations. Turning is the most commonly employed material removal process. This research focuses on analysis of the thermal field of the oblique machining process. Finite element method (FEM) software DEFORM 3D V10.2 was used together with experimental work carried out using infrared image equipment, which include both hardware and software simulations. The thermal experiments are conducted with AA6063-T6, using different tool obliquity, cutting speeds and feed rates. The results show that the temperature relatively decreased when tool obliquity increases at different cutting speeds and feed rates, also it
... Show MoreThis work describes the weathering effects (UV-Irradiation, and Rain) on the thermal conductivity of PS, PMMA, PS/PMMA blend for packaging application. The samples were prepared by cast method at different ratios (10, 30, 50, 70, and 90 %wt). It was seen that the thermal conductivity of PMMA (0.145 W/m.K), and for PS(0.095 W/m.K), which increases by PS ratio increase up to 50% PS/PMMA blend then decreased that was attributed to increase in miscibility of the blend involved. By UV-weathering, it was seen that thermal conductivity for PMMA increased with UV-weathering up to (30hr) then decreased, that was attributed to rigidity and defect formation, respectively. For 30%PS/PMMA, there results showed unsystematic decrease in thermal conduct
... Show MoreThis research study the effect of surface modification and copper (Cu) plating carbon fiber (CF) surface on the thermal stability and wettability of carbon fiber (CF)/epoxy (EP) composites. The TGA result indicates that the thermal-stability of carbon fiber may be enhanced after Cu coating CF. TGA curve showed that the treatment temperature was enhanced thermal stability of Ep/CF, this is due to the oxidation during heating. The Cu plating increased the thermal conductivity, this increase might be due to reduce in contact resistance at the interface due to chemical modification and copper plating and tunneling resistance.
The increase of surface polarity after coating cause decreas
... Show MoreThis paper numerically and theoretically investigates the optical and thermal performance of a parabolic trough collector PTC system. Many numerical simulations and theoretical analyses are conducted to demonstrate the influence of the receiver geometry and shifting from the focal position on the optical performance. The examined receiver geometries are circular, square, triangular, elliptical, and the new circular–square combined geometry is named as channel receiver. The thermal performance of PTC is examined for different volume flow rates theoretically in the range of (0.36 to 2.4 lpm). The results show that the best optical design is the channel receiver with an intercept factor of 84%, while the worst is the elliptical receiver with
... Show MoreThe thermal and electrical performance of different designs of air based hybrid photovoltaic/thermal collectors is investigated experimentally and theoretically. The circulating air is used to cool PV panels and to collect the absorbed energy to improve their performance. Four different collectors have been designed, manufactured and instrumented namely; double PV panels without cooling (model I), single duct double pass collector (model II), double duct single pass (model III), and single duct single pass (model IV) . Each collector consists of: channel duct, glass cover, axial fan to circulate air and two PV panel in parallel connection. The temperature of the upper and lower surfaces of PV panels, air temper
... Show MoreCharge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes
This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.