The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
It is widely accepted that early diagnosis of Alzheimer's disease (AD) makes it possible for patients to gain access to appropriate health care services and would facilitate the development of new therapies. AD starts many years before its clinical manifestations and a biomarker that provides a measure of changes in the brain in this period would be useful for early diagnosis of AD. Given the rapid increase in the number of older people suffering from AD, there is a need for an accurate, low-cost and easy to use biomarkers that could be used to detect AD in its early stages. Potentially, the electroencephalogram (EEG) can play a vital role in this but at present, no reliable EEG biomarker exists for early diagnosis of AD. The gradual s
... Show MoreIn this paper, a mathematical model for the oxidative desulfurization of kerosene had been developed. The mathematical model and simulation process is a very important process due to it provides a better understanding of a real process. The mathematical model in this study was based on experimental results which were taken from literature to calculate the optimal kinetic parameters where simulation and optimization were conducted using gPROMS software. The optimal kinetic parameters were Activation energy 18.63958 kJ/mol, Pre-exponential factor 2201.34 (wt)-0.76636. min-1 and the reaction order 1.76636. These optimal kinetic parameters were used to find the optimal reaction conditions which
... Show MoreHistorically, medicinal herbs have been utilized as an important origin of chemicals with particular therapeutic potentials, and they continue to be a great place to find new medication candidates. Parthenocissus quinquefolia L. is a member of the grape-growing family Vitaceae. It is indigenous to Central and North America. It is widely dispersed in Iraqi gardens and plant houses from north to south. Traditionally, it has many uses, like relieving constipation, treating jaundice, expectorant, emetic, and others. At the same time, its proven activities include antioxidant activity, antimicrobial, anti-diabetic, thrombin inhibitor effect, and medicine for treating eyelid eczema. Parthenocissus quinquefolia contains valuable phytochemicals lik
... Show MoreThe recent advances in technology, the increased dependence on electrical energy and the emergence of the fourth industrial revolution (Industry 4.0) were all factors in the increased need for smart, efficient and reliable energy systems. This introduced the concept of the Smart Grid (SG). A SG is a potential replacement for older power grids, capable of adapting and distributing energy based on demand. SG systems are complex. They combine various components and have high requirements for real time reliable operation. This paper attempts to provide an overview of SG systems, by outlining SG architecture and various components. It also introduces communication technologies, integration and network management tools that are involved in SG sys
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This work focuses on the implementation of interfaces for human machine interaction (HMI) for control and monitor of automatic production line. The automatic production line which can performance feeding, transportation, sorting functions.
The objectives of this work are implemented two SCADA/HMI system using two different software. TIA portal software was used to build HMI, alarm, and trends in touch panel which are helped the operator to control and monitor the production line. LabVIEW software was used to build HMI and trends on the computer screen and was linked with Micros
... Show MoreThis paper presents a numerical analysis of the piled-raft foundation (PRF) based on the actual behavior of supporting piles. The raft was modeled as a thin plate, while the piles were modeled as springs in different ways. This research also aims to propose an analytical model of piles based on actual behavior at fieldwork. The results proved that the structural behavior of raft member can be improved through utilizing the actual behavior of supporting piles. When the piles were modeled as non-linear stiffness springs, settlements and bending stresses of raft foundation were reduce marginally as compared with those obtained from piles with linear stiffness springs.
A new ligand [4-Methoxy -N-(pyrimidine-2-ylcarbamothioyl) benzamide] (MPB) was synthesized by reactioniofi(4-Methoxyibenzoyliisothiocyanate)withi(2-aminopyri-midine). The Ligand was characterized by elemental micro analysis (C.H.N.S),(FT-IR) (UV- Vis) and (1Hi,13CNMR)spectra. Some transition metals complexes of this ligand were prepared and characterized by (FT-IR, UV-Vis) spectra conductivity measurements magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all complexes was suggested to be [M(MPB)2Cl2] (M+2i=Cu, Mn, Co ,Ni ,Zn ,Cd and Hg),the proposed geometrical structure for all complexes was an octahedral.
Background: Waterpipe and cigarette are two products of tobacco consumption, tobacco use has detrimental effects on the oral cavity, numerous studies around the world have reported a significant relationship between smoking and increase dental caries and viable count of cariogenic bacteria, Materials and Methods: unstimulated saliva was collected from 84 subjects and divided equally into three groups waterpipe smokers, cigarette smokers, and non-smokers all of the participants are adult male aged between 25-60 years, dental caries was measured by use DMFT index, while S.mutans and S.sobrinus were isolated by using a selective medium SB 20M (Sugar bacitracin-20 modified) agar Results: this present study showed a significant (p≤0.01)
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