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.
A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na
... Show MoreBackground: Glass ionomers have good biocompatibility and the ability to adhere to both enamel and dentin. However, they have certain demerits, mainly low tensile and compressive strengths. Therefore, this study was done to assess consistency and compressive strength of glass ionomer reinforced by different amount of hydroxyapatite. Materials and Methods: In this study hydroxyapatite materials were added to glass ionomer cement at different ratios, 10%, 15%, 20%, 25% and 30% (by weight). The standard consistency test described in America dental association (ADA) specification No. 8 was used, so that all new base materials could be conveniently mixed and the results would be of comparable value and the compressive strength test described by
... Show MoreThe current research aims at testing the relationship between organizational immunity and preventing administrative and financial corruption (AFC) in Iraq. The Statistical Package for the Social Sciences program (R& SPSS) was used to analyse the associated questionnaire data. The research problem has examined how to activate the functions of the organizational immune system to enable it to face organizational risks, attempt to prevent administrative and financial corruption, and access the mechanisms by which to develop organizational immunity. A sample of 161 individuals was taken who worked in the Directorate General of Education, Karbala. Also, it was concluded to a lack of memory function for organizational immunity. In a
... Show MoreBackground: The adverse effects of drugs can damage various organs, especially the liver, leading to a hepatic injury known as hepatotoxicity. Drug-induced liver injury (DILI) is challenging nowadays because of the large number of different drugs used, one of the offending medications that cause DILI is carbamazepine (CBZ), since the liver has an array of functions including detoxification, it will deal with several damages caused by exposure to the drugs. Objective: investigate the effect of (CBZ) 20mg/kg/day on female mice liver after 14 and 30 days of treatment on morphological and histopathological levels. Materials and Methods: 20mg/kg/day of CBZ was administered orally for (14) days to (10) female mice, another (10) mice were taking t
... Show MoreRutting is mainly referring to pavement permanent deformation, it is a major problem for flexible pavement and it is a complicated process and highly observed along with many segments of asphalt pavement in Iraq. The occurrence of this defect is related to several variables such as elevated temperatures and high wheel loads. Studying effective methods to reduce rutting distress is of great significance for providing a safe and along-life road. The asphalt mixture used to be modified by adding different types of additives. The addition of additives typically excesses stiffness, improves temperature susceptibility, and reduces moisture sensitivity. For this work, steel fibres have been used for modifying asphalt mixture as they incorp
... Show MoreIron oxide(Fe3O4) nanoparticles of different sizes and shapes were synthesized by solve-hydrothermal reaction assisted by microwave irradiation using ferrous ammonium sulfate as a metal precursor, oleic acid as dispersing agent, ethanol as reducing agent and NaOH as precipitating agent at pH=12. The synthesized Fe3O4 nano particles were characterized by X-ray diffraction (XRD), FTIR and thermal analysis TG-DTG. Sizes and shapes of Fe3O4 nanoparticles were characterized by Scanning Electron Microscopy (SEM), and atomic force microscopy (AFM).
An experimental and theoretical study has been done to investigate the thermal performance of different types of air solar collectors, In this work air solar collector with a dimensions of (120 cm x90 cm x12 cm) , was tested under climate condition of Baghdad city with a (43° tilt angel) by using the absorber plate (1.45 mm thickness, 115 cm height x 84 cm width), which was manufactured from iron painted with a black matt.
The experimental test deals with five types of absorber:-
Conventional smooth flat plate absorber , Finned absorber , Corrugated absorber plate, Iron wire mesh on absorber And matrix of porous media on absorber .
The hourly and average efficiency of the collectors
... Show MoreThe reducing of erosion and the solubility of irrigation canals soils which constructed on gypsum soil is important in civil and water resources engineering. The main problem of gypsum soils is the presence of gypsum which represents one of most complex engineering problems, especially when accompanied by the moving of water which represent dynamic load along the canal. There are several solutions to this problem, in this research “Poly urethane” is used to give the gypsum soil sufficient hardness to reduce the solubility and erosion, after compacting the soil in the canal, percentages of Poly urethane was used to making cover to the soil by mixing percent of soil with Poly urethane, and the ratio was as follows: (5 and 10) % an
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