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 earth-air heat exchanger (EHX) has a promising potential to passively save the energy consumption of traditional air conditioning systems while maintaining a high degree of indoor comfort. The use of EHX systems for air conditioning in commercial and industrial settings offers several environmental benefits and is capable of operating in both standalone and hybrid modes. This study tests the performance and effectiveness of an EHX design in a sandy soil area in Baghdad, Iraq. The area has a climate of the subtropical semi-humid type. Ambient air temperatures and soil temperatures were recorded throughout the months of 2021. During the months of January and June, the temperatures of the inlet and outflow air at varying air veloci
... Show MoreThe biggest problem of structural materials for fusion reactor is the damage caused by the fusion product neutrons to the structural material. If this problem is overcomed, an important milestone will be left behind in fusion energy. One of the important problems of the structural material is that nuclei forming the structural material interacting with fusion neutrons are transmuted to stable or radioactive nuclei via (n, x) (x; alpha, proton, gamma etc.) reactions. In particular, the concentration of helium gas in the structural material increases through deuteron- tritium (D-T) and (n, α) reactions, and this increase significantly changes the microstructure and the properties of the structural materials. T
... Show MoreA theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)
... Show MoreThe current research illustrates experimentally the effect of series and parallel connection (Z-I Configurations) of flat plate water solar collectors array on the thermal performance of closed loop solar heating system. The study includes the effect of changing the water flow rate on the thermal efficiency. The results show that, the collector's efficiency in series connection is higher than the parallel connection within flow rate level less than (100) ℓ/hr. Moreover, the collector efficiency in parallel connection of (I-Configurations) is more than the (Z- Configurations) with increasing the water flow rate .The maximum daily efficiency for parallel (I-Configurations) and (Z- Configurations) are (55%) and (51%) at w
... 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 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 MoreIn this paper, a theoretical investigation was suggested to study underwater wireless optical communication (UWOC) system based on multiple input–multiple output (MIMO) technique. The modulation schemes such as RZ-OOK, NRZ-OOK, 32-PPM and 4-QAM applied under different coastal water types. MIMO technique enabled the system to transmit data rate with longer distance link. The performance of the proposed system examined by BER and data rate as a metrics. Several impairments such as the types of water by the attenuation of coastal water and the distance link were taken into account for the transmission of the optical signal to appreciate the reliability of the MIMO technique. The theore
The Theoretical bases of women's rights in Islamic shariate
The manifestations of climate change are increasing with the days: sudden rains and floods, lakes that evaporate, rivers that experience unprecedentedly low water levels, and successive droughts such as the Tigris, Euphrates, Rhine, and Lape rivers. At the same time, energy consumption is increasing, and there is no way to stop the warming of the Earth's atmosphere despite the many conferences and growing interest in environmental problems. An aspect that has not received sufficient attention is the tremendous heat produced by human activities. This work links four elements in the built environment that are known for their high energy consumption (houses, supermarkets, greenhouses, and asphalt roads) according t
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