Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
The study involved preparing a new compound by combining between 2- hydroxybenzaldehyde and (Z)-3-hydrazineylideneindolin-2-one resulting in Schiff bases and metal ions: Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) forming stable minerals-based-Schiff complexes. The formation of resulting Schiff bases is detected spectrally using LC-Mss which gave corresponding results with theoretical results, 1H-NMR proves the founding of N=CH signal, FT-IR indicates the occurrence of imine band and UV-VIs mean is proved the ligand formation. On the other hand, minerals-based-Schiff was characterized using the same spectral means that relied with ligand (Schiff bases). Those means gave satisfactory results and proved the suggested distinguishable geometries
... Show MoreThe aim of the research is to find out the nature of the relationship between the interrelationships and the interrelationships between risk management strategies (avoiding danger, risk exposure, risk exhibition, preventive programs and activities to reduce risks) and the dangers of container transportation, as an independent variable in the dangers of container transportation as a dependent variable, the study started from the problem that the company suffers from The practical aspect of the study was applied at the National Insurance Corporation, and the researcher designed a diagram according to the study's schematic diagram. The study, and for the purpose of data and information related to that, it relied on the descriptive a
... Show MorePurpose: This research seeks to provide a point of view based on the creation of sustainable value to the customer of the banks in the context of total quality management and relationship marketing. It aims to develop a model to measure the value of sustainable customer peduncular under total quality management PAL (administrative leadership, involvement of employees, continuous improvement, process improvement, staff training), through the mediation of relationship marketing and objective dimensions (administrative leadership, involvement of employees, continuous improvement, improving processes , staff training), and to explore any of the variables and dimensions more influential in the creation of sustainable value to the cust
... Show MoreA set of hydro treating experiments are carried out on vacuum gas oil in a trickle bed reactor to study the hydrodesulfurization and hydrodenitrogenation based on two model compounds, carbazole (non-basic nitrogen compound) and acridine (basic nitrogen compound), which are added at 0–200 ppm to the tested oil, and dibenzotiophene is used as a sulfur model compound at 3,000 ppm over commercial CoMo/ Al2O3 and prepared PtMo/Al2O3. The impregnation method is used to prepare (0.5% Pt) PtMo/Al2O3. The basic sites are found to be very small, and the two catalysts exhibit good metal support interaction. In the absence of nitrogen compounds over the tested catalysts in the trickle bed reactor at temperatures of 523 to 573 K, liquid hourly space v
... Show MoreIn this work, fluid catalytic cracking of vacuum gas oil to produce gasoline over prepared faujasite type Y zeolite was investigated using experimental laboratory plant scale of fluidized bed reactor.
The catalytic activity of prepared faujasite type NaY, NaNH4Y and NaHY zeolites was investigated. The cracking process was carried out in the temperature range 440 to 500 oC, weight hourly space velocity (WHSV) range 10 to 25 h-1 ,and atmospheric pressure . The catalytic activities of the prepared faujasite type NaY , NaNH4Y and NaHY zeolites were determined in terms of vacuum gas oil (VGO) conversion, and gasoline yield . The conversion at 500oC and WHSV10 hr-1 by using faujasite type NaY, NaNH4Y and NaHY zeolite were 50.2%, 64.1% and 6
The important parameter used for determining the probable application of miscible displacement is the MMP (minimum miscibility pressure). In enhanced oil recovery, the injection of hydrocarbon gases can be a highly efficient method to improve the productivity of the well especially if miscibility developed through the displacement process. There are a lot of experiments for measuring the value of the miscibility pressure, but they are expensive and take a lot of time, so it's better to use the mathematical equations because of it inexpensive and fast. This study focused on calculating MMP required to inject hydrocarbon gases into two reservoirs namely Sadi and Tanomaa/ East Baghdad field. Modified Peng Robenson Equation of State was
... Show MoreHydatidosis is a sickness that affects human and farm animals. This disease is deemed as a public health problem in different regions of the world until nowadays. Surgical overlaps is the best way to treat the disease, while the risk of surgery lies in the possibility of cyst rupture and leakage of protoscolices and the recurrence of infection again, this prompted researchers to use scolicidal agents before surgery such as ethanol, plant extracts, to reduce parasite spread and recurrence of infection, recently researchers have been using nanoparticles as a scolicidal agent, like gold nanoparticles, silver nanoparticles, selenium nanoparticles, and others. This research aims to evaluate the fatal effect of zirconium oxide (ZrO2) nano
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Natural convection in an annular space provided with metal foam fins attached to the inner cylinder is studied numerically. The metal foam fins made of copper were inserted in different axial sections with three fins in each section. The temperature of the inner cylinder is kept constant while the annular outer surface is adiabatic. The thickness effect of the inner pipe wall was considered. Naiver Stokes equation with Boussinesq approximation is used for the fluid regime while Brinkman-Forchheimer Darcy model is used for metal foam. In addition, the local thermal non-equilibrium condition in the energy equation of the porous media is presumed. The effect of Rayleigh numb |
(Cu1-x,Agx)2ZnSnSe4 alloys have been fabricated with different Ag content(x=0, 0.1, and 0.2) successfully from their elements. Thin films of these alloys have been deposited on coring glass substrate at room temperature by thermal evaporation technique under vacuum of 10-5Torr with thickness of 800nm and deposition rate of 0.53 nm/sec. Later, films have been annealed in vacuum at (373, and 473)K, for one hour. The crystal structure of fabricated alloys and as deposited thin films had been examined by XRD analysis, which confirms the formation of tetragonal phase in [112] direction, and no secondary phases are founded. The shifting of main polycrystalline peak (112) to lower Bragg’s angle as compared to Cu2ZnSnSe4 angle refers to incorpora
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