The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The methodology employed was Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV for x=1-5 ,respectively. These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were compared with experimental measurements, specifically the longitudinal optical modes which agreed well.
Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (
... Show MoreA novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4-phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1H and 13C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with doxorubicin serving as the standard. The s
... Show MoreA polycrystalline CdTefilms have been prepared by thermal evaporation technique on glass substrate at room temperature. The films thickness was about700±50 nm. Some of these films were annealed at 573 K for different duration times (60, 120 and 180 minutes), and other CdTe films followed by a layer of CdCl2 which has been deposited on them, and then the prepared CdTe films with CdCl2 layer have been annealed for the same conditions. The structures of CdTe films without and with CdCl2 layer have been investigated by X-ray diffraction. The as prepared and annealed films without and with CdCl2 layer were polycrystalline structure with preferred orientation at (111) plane. The better structural pr
... Show MoreBackground: Male infertility is a global concern and it tends to increase due to miscellaneous factors, such as environmental toxins and genetic and lifestyle choices. The aryl hydrocarbon receptor (AHR) has recently attracted attention due to its involvement in male infertility mechanisms and impact on sperm production and function. AHR, a versatile receptor expressed in various tissues, including the testes, regulates the genes involved in spermatogenesis. AHR activation is associated with cell cycle regulation and chromatin condensation during spermatogenesis. Objectives: This study aimed to investigate the influence of AHR activation on blood-testis barrier (BTB) integrity, focusing on the role of tight junction protein-1 (TJP1)
... Show MoreThe result revealed that the peak of population density of cabbage aphid Brevicoryne brassicae was 523.20 individuals/plant on 21 March in edges of rapeseed field and was 1141.67 individuals/plant in center of the field. Results revealed that population density of cabbage aphid in rapeseed fields surrounded by cover crops significantly were low compared with that of monoculture rapeseed. The location of rapeseed plants (in edges or in center) significantly affected (p<0.05) the tested pest density, e.g. optimum density was 146.69 individuals/plant in the center of the field. Whereas was 93.32 in the edges. Effect of the interaction between location and surrounding vegetation was significant on aphid density, which their population densit
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Background: Polymethylmethacrylate (PMMA) is the most ‎commonly used mâ€aterial in denture construction. This material is ‎far from ideal in fulfilling the‎ mechanical requirements, like low impact and transverse strength and poor thermal conductivity are present in this material. The purpose of this study was to study the effect of addition a composite which include 1%wt silanized silicone dioxide nano fillers (SiO2) and 1wt% oxygen plasma treated polypropylene fiber (PP) on some properties of heat cured acrylic resin denture base material (PMMA). Materials and methods: One hundâ€red (100) prepared specimens were divided into five groups according to the tests, each group consisted of 20 specimens and t
Aphid Aphis spp (Hemiptera:Aphididae) and Thrips Thrips spp (Thysanoptera: Thripidae) an economically important pests on several crops in the world and Iraq, that transfer many viruses diseases to it. Field studies were conducted to assessment the population density of these insects and susceptibility of six varieties (Barin, Revera, Divela, Rudlph, Alazata and Pleny) to infestation during 2013 spring season. The results were showed that all Potato varieties were infested by Aphis and Thrips on spring plantation but with different percentage. The Divela variety was higher percentage of infestation and high population density of aphid which averaged 1.47 insect/ leaf while in Alazata was the lower population density which averaged 1.02 in
... Show MoreThe effect of cognitive trips via the Internet (web quest) accompanying practical lessons in learning some basic handball skills for female students
The specifications of lubricating oil are fundamentally the final product of materials that have been added for producing the desired properties. In this research, spherical nanoparticles copper oxide (CuO) and titanium oxides (TiO2) are added to SAE 15W40 engine oil to study the thermal conductivity, stability, viscosity of nano-lubricants, which are prepared at different concentrations of 0.1%, 0.2%, 0.5%, and 1% by weight, and also their pour point, and flash point as five quality parameters. The obtained results show that CuO nanoparticles in all cases, give the best functionality and effect on engine oil with respect to TiO2. With 0.1 wt. % concentration, the thermal conductivity of CuO/oil and TiO2/
... Show MoreThe research aims to study some of the human characteristics of the state of Singapore to know the impact of these characteristics on the strength of the state, its development and. The research included two aspects, theoretical and analytical, using the descriptive analytical method, force analysis method, as well as the historical method. The data was analyzed according to mathematical equations, including the size of the country's population, the extraction of the population growth rate and the concept of age structure, where some indicators related to this concept have been explained. The researcher reached a set of results, the most important of which were: that the population size of the state of Singapore in the period between (19
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