Hartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT Density Functional Theory through B3LYP/High Base Set 6-311++G (2d,2p) on Gaussian program09. Moreover, an experimental study has been done to obtain the electrons spectrum for benzoic acid with and without ethanol. While the experimental study is done by using UV/VIS. spectrophotometer. Energy gap values of electronic transition between HOMO and LUMO is obtained from theoretical and experimental results. Consequently, the theoretical result for determining the energy gap calculated from EHOMO-LUMO wasvery close to the results of UV / VIS. spectrum. A theoretical method is considered extremely appropriate towards compounds capable of absorbing in vacuum UV.
Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached
... Show MoreThis work describes two efficient and useful methods for solving fractional pantograph delay equations (FPDEs) with initial and boundary conditions. These two methods depend mainly on orthogonal polynomials, which are the method of the operational matrix of fractional derivative that depends on Bernstein polynomials and the operational matrix of the fractional derivative with Shifted Legendre polynomials. The basic procedure of this method is to convert the pantograph delay equation to a system of linear equations and by using, the operational matrices we get rid of the integration and differentiation operations, which makes solving the problem easier. The concept of Caputo has been used to describe fractional derivatives. Finally, some
... Show MoreColloidal crystals (opals) made of close-packed polymethylmethacrylate (PMMA) were fabricated and grown by Template-Directed methods to obtain porous materials with well-ordered periodicity and interconnected pore systems to manufacture photonic crystals. Opals were made from aqueous suspensions of monodisperse PMMA spheres with diameters between 280 and 415 nm. SEM confirmed the PMMA spheres crystallized uniformly in a face-centered cubic (FCC) array. Optical properties of synthesized pores PMMA were characterized by UV–Visible spectroscopy. It shows that the colloidal crystals possess pseudo photonic band gaps in the visible region. A combination of Bragg’s law of diffraction and Snell’s law of refraction were used to calculate t
... Show MoreIn this paper synthesis and extensive investigation of the microstructural and optoelectronic properties of polyaniline (PANI), Multiwalled carbon nanotube (MWCNTs) and MWCNTs reinforced PANI composites is presented. MWCNTs- PANI composites have been deposited by spin coating on silicon wafer substrate. Fourier Transform Infrared Spectroscopy shows no difference between PANI and its composites. However a change in peaks shape and absorption intensity has been observed. A strong effect of the MWCNTs weight percentage on the PANI/MWCNTs composites has been demonstrated. It was find that the thermal stability improved with increasing MWCNTs content. The optical band gap of the PANI thin
Opportunistic fungal infections due to the immune- compromised status of renal transplant patients are related to high rates of morbidity and mortality regardless of their minor incidence. Delayed in identification of invasive fungal infections (IFIs), will lead to delayed treatment and results in high mortality in those populations. The study aimed to assess the frequency of invasive fungal infection in kidney transplant recipients by conventional and molecular methods. This study included 100 kidney transplant recipients (KTR) (75 males, and 25 females), collected from the Centre of Kidney Diseases and Transplantation in the Medical City of Baghdad. Blood samples were collected during the period from June 2018 to April 2019. Twent
... Show MoreCrude oil still affects many countries because it is one of the essential fuel sources. It makes life more manageable in modern communities and cannot be overstated because it is easy to use and find. However, the pollution caused by its use in industries such as mining, transportation, and the oil and gas business, especially soil pollution, cannot be ignored. Soil pollution is an issue in most communities because it influences people and ecology. Accidental infusions and spills of ore oils are prevalent occurrences leading to the entire or fractional exchange of the soil pore fluid by oil-contaminated soils that have affected the geotechnical engineering properties. The liquid limitations for polluted soil grades silty loam and sa
... Show MoreCrude oil still affects many countries because it is one of the essential fuel sources. It makes life more manageable in modern communities and cannot be overstated because it is easy to use and find. However, the pollution caused by its use in industries such as mining, transportation, and the oil and gas business, especially soil pollution, cannot be ignored. Soil pollution is an issue in most communities because it influences people and ecology. Accidental infusions and spills of ore oils are prevalent occurrences leading to the entire or fractional exchange of the soil pore fluid by oil-contaminated soils that have affected the geotechnical engineering properties. The liquid limitations for polluted soil grades silty loam and sa
... Show MoreThe use of blended cement in concrete provides economic, energy savings, and ecological benefits, and also provides. Improvement in the properties of materials incorporating blended cements. The major aim of this investigation is to develop blended cement technology using grinded local rocks . The research includes information on constituent materials, manufacturing processes and performance characteristics of blended cements made with replacement (10 and 20) % of grinded local rocks (limestone, quartzite and porcelinite) from cement. The main conclusion of this study was that all types of manufactured blended cement conformed to the specification according to ASTM C595-12 (chemical and physical requirements). The percentage of the compress
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