A recently reported Nile red (NR) dye conjugated with benzothiadiazole species paves the way for the development of novel organic-based sensitizers used in solar cells whose structures are susceptible to modifications. Thus, six novel NR structures were derived from two previously developed structures in laboratories. In this study, density functional theory (DFT) calculations and time-dependent DFT (TD-DFT) were used to determine the optoelectronic properties of the NR-derived moieties such as absorption spectra. Various linkers were investigated in an attempt to understand the impact of π-linkers on the optoelectronic properties. According to the findings, the presence of furan species led to the planarity of the molecule and a reduction in the band gap between the LUMO and the HOMO. Each one of the aforementioned molecules exhibited great delocalization of π-electrons. Based on the TD-DFT calculations, two furans had the highest value for the red-shift. There is an excellent correlation observed between the computed optoelectronic properties and calculated HOMO-LUMO gaps. In conclusion, the current work aimed at clarifying the impact of π-linkers on the photophysical properties of the NR-derived moieties. Also, the current study provided useful insights into the development of novel species used in optoelectronic devices.
The Khor Mor gas-condensate processing plant in Iraq is currently facing operational challenges due to foaming issues in the sweetening tower caused by high-soluble hydrocarbon liquids entering the tower. The root cause of the problem could be liquid carry-over as the separation vessels within the plant fail to remove liquid droplets from the gas phase. This study employs Aspen HYSYS v.11 software to investigate the performance of the industrial three-phase horizontal separator, Bravo #2, located upstream of the Khor Mor sweetening tower, under both current and future operational conditions. The simulation results, regarding the size distribution of liquid droplets in the gas product and the efficiency gas/liquid separation, r
... Show MoreCircular thin walled structures have wide range of applications. This type of structure is generally exposed to different types of loads, but one of the most important types is a buckling. In this work, the phenomena of buckling was studied by using finite element analysis. The circular thin walled structure in this study is constructed from; cylindrical thin shell strengthen by longitudinal stringers, subjected to pure bending in one plane. In addition, Taguchi method was used to identify the optimum combination set of parameters for enhancement of the critical buckling load value, as well as to investigate the most effective parameter. The parameters that have been analyzed were; cylinder shell thickness, shape of stiffeners section an
... Show MoreThis deals with estimation of Reliability function and one shape parameter (?) of two- parameters Burr – XII , when ?(shape parameter is known) (?=0.5,1,1.5) and also the initial values of (?=1), while different sample shze n= 10, 20, 30, 50) bare used. The results depend on empirical study through simulation experiments are applied to compare the four methods of estimation, as well as computing the reliability function . The results of Mean square error indicates that Jacknif estimator is better than other three estimators , for all sample size and parameter values
In this paper, the homotopy perturbation method (HPM) is presented for treating a linear system of second-kind mixed Volterra-Fredholm integral equations. The method is based on constructing the series whose summation is the solution of the considered system. Convergence of constructed series is discussed and its proof is given; also, the error estimation is obtained. Algorithm is suggested and applied on several examples and the results are computed by using MATLAB (R2015a). To show the accuracy of the results and the effectiveness of the method, the approximate solutions of some examples are compared with the exact solution by computing the absolute errors.
The aim of the present work is the synthesis of new carbohydrate derivatives containing 1,2,4-triazole from D-fructose . To obtain these derivatives, the diacetone fructose (1 ) was chosen as the starting material, which was obtained from the reaction of anhydrous fructose with dry acetone in presence of anhydrous ferric chloride. Oxidation of ( 1) with potassium permanganate in potassium hydroxide solution gave the acid ( 2). Esterification of the acid with dimethyl sulphate gave the methyl ester (3 ). Treatment of the methyl ester (3 ) with hydrazine hydrate gave the hydrazide (4 ), which is the desired Chiron. The hydrazide (4 ) was used for the preparation of 1,2,4-triazole-5-one (6 ) derivative. These compounds was synthesized by the i
... Show MoreBackground and purpose: Animal model helps researchers to evaluate new treatment plan for human and understand pathological mechanism involved in a development of disease. The use of rats as an animal model for Alzheimer's research has become a favorite among researchers. Rats are capable in mimicking Alzheimer disease due to their intelligence and quick adaptation to nature. At present there are several methods that can be used to induce Alzheimer's animals, but each method has advantages and disadvantages. We need to learn other methods that can provide many advantages and few disadvantages. The Amyloid-beta 42 (Aβ-42) and Reactive Oxygen Species (ROS) are thought to play an important role in the pathology of Alzheimer’s disease. Th
... Show MoreAllopurinol derivative were prepared by reacting the (1-chloroacetyl)-2-Hydropyrazolo{3,4-d}pyrimidine-4-oneiwith 5- methoxy- 2-aminoibenzothiazoleiunder certain conditions to obtain new compound ( N- (2-aminoacetyl (5-methoxy) benzothiazole -2yl) (A4), Reaction of 5-(P-dimethyl amine benzene)-2-amino-1,3,4- oxadiazole in the presence of potassium carbonate anhydrous to yield new compound (N-(2- aminoacetyl-5-(P-dimethyl amine benzene )-1,3,4-oxadiazoles-2-yl)(A30) and Azo compound (N-(5-(Azo-2-hydroxy-5-amino benzene)-1,3-Diazol-2yl)Allopurinol(A46). The structure of prepared compounds were confirmed by (FT-IR)
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