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 .
The present work deals with an experimental investigation of charging and discharging processes in thermal storage system using a phase change material PCM. Paraffin wax was used as the PCM which is formed in spherical capsules and packed in a cylindrical packed column which acted as an energy storage system. Air was used as the heat transfer fluid HTF in thermal storage unit. The effect of flow rate and inlet temperature of HTF on the time of charging and discharging process were studied. The results showed that the faster storage of thermal energy can be made by high flow rate of heat transfer fluid HTF and high inlet temperature of heat transfer fluid. It was found that at 65°C HTF inlet temperature, the melting and solidification pr
... Show MoreABSTRACT. A new three metal complexes of La(III), Ce(IV) and UO2(II) ions have been synthesized based on a Schiff base derived from the condensation of L-histidine and anisaldehyde. All prepared compounds were characterized by different spectroscopic techniques and Density-functional theory (DFT) calculations. The complexes were proposed to have an octahedral structure based on the investigated results. The optimized shape, numbering system, and dipole moment vector of Ligand and La, Ce, and UO2 (1:1) chelates were investigated. The Schiff base ligand and complexes exhibit moderate action against all of the bacteria tested, with P. aeruginosa, Klebsiella sp., and E. faecalis respectively being the order of inhibition.
... Show MoreNew complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan
... Show MoreThe two-dimensional transient heat conduction through a thermal insulation of temperature dependent thermal properties is investigated numerically using the FVM. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner surface with a step change in temperature and subjected at its outer surface with a natural convection boundary condition associated with a periodic change in ambient temperature and heat flux of solar radiation. Two thermal insulation materials were selected. The fully implicit time scheme is selected to represent the time discretization. The arithmetic mean thermal conductivity is chosen to be the value of the approximated thermal conductivity at the i
... Show MoreThe Theoretical bases of women's rights in Islamic shariate
You Mohammed, you're prophet of God and I'm Gabriel)). With this heavenly call which Mohammed, the messenger of God (may God's mercies be on him), got and when he left Hiraa cave and after getting the aye ((read with your God's name)), a new period of mankind's history started. From that time, the greatest state was established. There was no public treasury and no public financial resources at that time. Abu Baker (God bless him) spent a lot of money to support the costs of the new mission. After Al-Hijra, the bases of establishing the Islamic state were available but it lacked administrative and financial organizing. Therefore the prophet was very keen to find Islamic system which ensures justice and availability of
... Show MoreThe target of this study was to synthesize several new Ciprofloxacin drug analogs by providing a nucleophilic substitution procedure that provides new functionality at the carboxylic group location. The analogs were synthesized, designed, and characterized by 1HNMR, and FTIR. The synthetic path began from the reaction of ciprofloxacin drug with morpholine to give compound[B], ciprofloxacin derivative was linked with a variety of primary and secondary amines to give compounds[B1-B9]. The above-mentioned prepared compounds [B3 and B5] were applied to liver enzymes, and the increase in the activity of these enzymes was observed. In addition, a theoretical study was conducted to study the energies and properties of the prepared co
... Show MoreThermal pyrolysis kinetics of virgin high-density polyethylene (HDPE) was investigated. Thermal pyrolysis of HDPE was performed using a thermogravimetric analyzer in nitrogen atmosphere under non-isothermal conditions at different heating rates 4, 7, 10 °C/min. First-order decomposition reaction was assumed, and for the kinetic analysis Kissinger-Akahira-Sunose(KAS), Flynn-Wall-Ozawa(FWO) and Coats and Redfern(CR) method were used. The obtained values of average activation energy by the KAS and FWO methods were equal to137.43 and 141.52 kJ/mol respectively, these values were considered in good agreement, where the average activation energy value obtained by CR equation methods was slightly different which equal to 153.16 kJ/
... Show MoreThe one-dimensional, cylindrical coordinate, non-linear partial differential equation of transient heat conduction through a hollow cylindrical thermal insulation material of a thermal conductivity temperature dependent property proposed by an available empirical
function is solved analytically using Kirchhoff’s transformation. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner radius with a step change in temperature. Four thermal insulation materials were selected. An identical analytical solution was achieved when comparing the results of temperature distribution with available analytical solution for the same four case studies that assume a constant the
The one-dimensional, spherical coordinate, non-linear partial differential equation of transient heat conduction through a hollow spherical thermal insulation material of a thermal conductivity temperature dependent property proposed by an available empirical function is solved analytically using Kirchhoff’s transformation. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner radius with a step change in temperature. Four thermal insulation materials were selected. An identical analytical solution was achieved when comparing the results of temperature distribution with available analytical solution for the same four case studies that assume a constant thermal con
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