PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1), and according to PM3 fall in the ranges;
CH2 str. (3124-3138cm-1), C=C str. (1873-1939cm-1), ring str. (C-C str.) (1289-1430cm-1). δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
Other interesting correlations were also be obtained for the frequencies of similar vibrations. Distribution of electronic charge density on atoms of 5Radialene molecule were also calculated and studied.
The grapheme Flakes were prepared by reduction graphite oxide which was prepared by Hummer’s method. X-ray diffraction (XRD) pattern showed that the graphene oxide have a sharp peak at (001) with d-spacing d001= 7.4Å at angle 2ϴ=11.85˚and graphene has broad peak at (002) with d-spacing d002=3.4Å at angle 2ϴ= 25.72˚ with lattice constant (a=2.47 Å). The particle size was calculated by using equation Debye - Scherer and Williamson - Hall equations, Scanning electron microscopy examination and particle size analyzer proved that the graphene Flakes were in nano size. Also the surface area of nanoparticles showed a value 270 m2/g . The micrographs of (scanning electron microscopy) showed that graphene oxide has a fluffy aggregation a
... Show MoreThis investigation was carried out to examine the Processing and effect of addition of different spices on the sensory and microbial properties of the Crispy Chicken . The results revealed than that of treatments 1 (without spices control) , 3 (anise ) , 4 (Thyme) , 5 (curry) , 6 (black Pepper) , 7 ( ginger) and 10 ( garlic ) gined higher score of overall acceptance than treatment 8 ( carnation ) . Did not significant difference of overall acceptance , between treatments 1 , 2 ( black seed ) , 3 , 4 , 5 , 6 , 7 , 9 ( onion ) and 10 and between treatments 2 , 8 and 9 . In regards with microbial tests showed aerobic bacteria highest numbers than adding 2, which amounted to more than 300 the unit cell bacterial cfu / ml and less numbers tha
... Show Morein this paper, we study and investigate a simple donor-acceptor model for charge transfer formation using a quantum transition theory. The transfer parameters which enhanced the charge transfer and the rate of the charge transfer have been calculated. Then, we study the net charge transfer through interface of Cu/F8 contact devices and evaluate all transfer coefficients. The charge transfer rate of transfer processes is found to be dominated in the low orientation free energy and increased a little in decreased potential at interface comparison to the high potential at interface. The increased transition energy results in increasing the orientation of Cu to F8. The transfer in the system was more active when the system has large driving for
... Show MoreIn this paper by using δ-semi.open sets we introduced the concept of weakly δ-semi.normal and δ-semi.normal spaces . Many properties and results were investigated and studied. Also we present the notion of δ- semi.compact spaces and we were able to compare with it δ-semi.regular spaces
In this study, the response and behavior of machine foundations resting on dry and saturated sand was investigated experimentally. In order to investigate the response of soil and footing to steady state dynamic loading, a physical model was manufactured to simulate steady state harmonic load at different operating frequencies. Total of 84 physical models were performed. The footing parameters are related to the size of the rectangular footing and depth of embedment. Two sizes of rectangular steel model footing were tested at the surface and at 50 mm depth below model surface. Meanwhile the investigated parameters of the soil condition include dry and saturated sand for two relative densities 30% and 80%. The response of the footing was ela
... Show MoreIn the present work a dynamic analysis technique have been developed to investigate and characterize the quantity of elastic module degradation of cracked cantilever plates due to presence of a defect such as surface of internal crack under free vibration. A new generalized technique represents the first step in developing a health monitoring system, the effects of such defects on the modal frequencies has been the main key quantifying the elasticity modulii due to presence any type of un-visible defect. In this paper the finite element method has been used to determine the free vibration characteristics for cracked cantilever plate (internal flaws), this present work achieved by different position of crack. Stiffness re
... Show MoreMany of mechanical systems are exposed to undesired vibrations, so designing an active vibration control (AVC) system is important in engineering decisions to reduce this vibration. Smart structure technology is used for vibration reduction. Therefore, the cantilever beam is embedded by a piezoelectric (PZT) as an actuator. The optimal LQR controller is designed that reduce the vibration of the smart beam by using a PZT element.
In this study the main part is to change the length of the aluminum cantilever beam, so keep the control gains, the excitation, the actuation voltage, and mechanical properties of the aluminum beam for each length of the smart cantilever beam and observe the behavior and effec
... Show MoreAb – initio restricted Hartree - Fock method within the framework of large unit cell (LUC) formalism is used to investigate the electronic structure of Si and Ge nanocrystals. The surface and core properties are investigated. A large unit cell of 8 atoms is used in the present analysis. Cohesive energy, energy gap, conduction and valence band widths are obtained from the electronic structure calculations. The results are compared with available experimental data and theoretical results of other investigators. The calculated lattice constant is found to be slightly larger than the corresponding experimental value because we use only 8 atoms and we compared the results with that of the bulk crystals, nanoclusters are expected to have str
... Show MoreDensity Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.