This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as absorption, reflectivity, the real and imaginary components of the dielectric function, Loss function, reflective index, extinction coefficient were calculated. Thus, the current findings reveal that Pd–BaTiO3 is a promising composition to be synthesised experimentally for various optoelectronic applications. The predicted negative formation energies values of the inspected structures are indicating to exothermic formation process of such materials and more interestingly indicating also to the stability and possibility of synthesizing such materials experimentally.
The proper operation, and control of wastewater treatment plants, is receiving an increasing attention, because of the rising concern about environmental issues. In this research a mathematical model was developed to predict biochemical oxygen demand in the waste water discharged from Abu-Ghraib diary factory in Baghdad using Artificial Neural Network (ANN).In this study the best selection of the input data were selected from the recorded parameters of the wastewater from the factory. The ANN model developed was built up with the following parameters: Chemical oxygen demand, Dissolved oxygen, pH, Total dissolved solids, Total suspended solids, Sulphate, Phosphate, Chloride and Influent flow rate. The results indicated that the constructed A
... Show MoreThe uptake of Cd(II) ions from simulated wastewater onto olive pips was modeled using artificial neural network (ANN) which consisted of three layers. Based on 112 batch experiments, the effect of contact time (10-240 min), initial pH (2-6), initial concentration (25-250 mg/l), biosorbent dosage (0.05-2 g/100 ml), agitation speed (0-250 rpm) and temperature (20-60ºC) were studied. The maximum uptake (=92 %) of Cd(II) was achieved at optimum parameters of 60 min, 6, 50 mg/l, 1 g/100 ml, 250 rpm and 25ºC respectively.
Tangent sigmoid and linear transfer functions of ANN for hidden and output layers respectively with 7 neurons were sufficient to present good predictions for cadmium removal efficiency with coefficient of correlatio
... Show MoreIn this study, vegetable tanned leather waste of cow (VTLW-C) is used as adsorbent for removing methyl violet 10B dye from aqueous solution. The VTLW-C adsorbent was characterized by FTIR and SEM in order to evaluate its surface properties before using in adsorption experiments. Batch adsorption method was applied to study the effect of different factors such as weight of leather waste, time of shaking, and starting concentration of methyl violet 10B dye. Different isothermal models such as Langmuir, Freundlich, Temkin and Dubinin-Radushkevich (D–R) were used to analyze the experimental data. Kinetic study proceeds using (PFO) kinetic model and (PSO) kinetic model. The results showed better agreement with the Freundlich model; this means
... Show MoreThe high cost of chemical analysis of water has necessitated various researches into finding alternative method of determining portable water quality. This paper is aimed at modelling the turbidity value as a water quality parameter. Mathematical models for turbidity removal were developed based on the relationships between water turbidity and other water criteria. Results showed that the turbidity of water is the cumulative effect of the individual parameters/factors affecting the system. A model equation for the evaluation and prediction of a clarifier’s performance was developed:
Model: T = T0(-1.36729 + 0.037101∙10λpH + 0.048928t + 0.00741387∙alk)
The developed model will aid the predictiv
... Show MoreBackground: Studying and investigating the transverse strength(Ts), impact strength(Is), hardness (Hr) and surface roughness(Ra) of conventional and modified autopolymerizing acrylic resin with different weight percentages of biopolymer kraftlignin, after curing in different water temperatures; 40°C and 80°C. Material and Methods: Standard acrylic specimens were fabricated according to ADA specification No.12 for transverse strength, ISO 179 was used for impact testing, Shore D for hardness and profilometerfor surface roughness. The material lignin first dispersed in the monomer, then the powder PMMA is immediately added. Ligninadded in different weight percentages. Then cured using pressure pot (Ivomet) in two temperatures;40°C a
... Show MoreComplexes ofCo(ll),Cu(||),Ni(||),pt(|| ),and pd(||) with N3O-chelating Ligand Incorporating Azo and Shiff Base Moieties ;synthesis, spectroscopic ,Thermal Decomposition Theoretical
In this study, two active galaxies (NGC4725, NGC4639) have been chosen to study their morphological and photometric properties, by using the IRAF ISOPHOTE ELLIPS task with griz-filters. Observations are obtained from the Sloan Digital Sky Survey (SDSS) which reaches now to the DATA Release (DR14). The data reduction of all images (bias and flat field) has been done by SDSS Pipeline. The surface photometric investigation was performed like the magnitude. Together with isophotal contour maps, surface brightness profiles and a bulge/disk decomposition of the images of the galaxies, although the disk position angle, ellipticity, and inclination of the galaxies have been done. Also, the color of galaxies was studied, where chromatic distribution
... Show MorePolycrystalline ingots of cadmium telluride have been synthesized using the direct
reaction technique, by fusing initial component consisting from pure elements in
stoichiometric ratio inside quartz ampoule is evacuated 10-6 torr cadmium telluride has
been grown under temperature at (1070) oC for (16) hr. was used in this study, the phases
observed in growing CdTe compound depend on the temperature used during the growth
process. Crystallography studies to CdTe compound was determined by X-ray diffraction
technique, which it has zinc blend structure and cubic unit cell, which lattice constants is
a=6.478
oA
This work is divided into two parts first part study electronic structure and vibration properties of the Iobenguane material that is used in CT scan imaging. Iobenguane, or MIBG, is an aralkylguanidine analog of the adrenergic neurotransmitter norepinephrine and a radiopharmaceutical. It acts as a blocking agent for adrenergic neurons. When radiolabeled, it can be used in nuclear medicinal diagnostic techniques as well as in neuroendocrine antineoplastic treatments. The aim of this work is to provide general information about Iobenguane that can be used to obtain results to diagnose the diseases. The second part study image processing techniques, the CT scan image is transformed to frequency domain using the LWT. Two methods of contrast
... Show MoreThe preparation of a new Azo compounds of highly conjugated dimeric and polymeric liquid crystal to achieve the crystalline characteristics Which have structures assigned based on elemental analysis, IR 1HNMR and CHNS-O while mesogenic properties have been set for DSC and hot-stage polarizing optical microscopy. The compounds show enantiotropicnematic phase being displayed. The compounds show photoluminescence properties in the organic solution at room temperature, with the fluorescence band centered around 400 nm.