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.
Sawdust has the ability to adsorb the dyestuff from aqueous solution. It may be useful low cost adsorbent for the treatment of effluents, discharged from textile industries. The effectiveness of sawdust has been tested for the removal of color from the wastewater samples containing two dyes namely Direct Blue (DB) and Vat Yellow (VY). Effect of various parameters such as agitation time, adsorbent dose and initial concentration of each dye has been investigated in the present study. The adsorption of dyes has been tested with various adsorption isotherm models. The Langmuir isotherms model is found to be the most suitable one for the dye adsorption using sawdust and the maximum adsorption capacity is 8.706 mg/g and 6.975 mg/g for DB and V
... Show MoreIs in this research review of the way minimum absolute deviations values based on linear programming method to estimate the parameters of simple linear regression model and give an overview of this model. We were modeling method deviations of the absolute values proposed using a scale of dispersion and composition of a simple linear regression model based on the proposed measure. Object of the work is to find the capabilities of not affected by abnormal values by using numerical method and at the lowest possible recurrence.
The study included studying some of the optimum environmental conditions(temperature ,light intensity ) on the production of several green algae Scendesmus quadricauda and Chlorella vulgaris in a selected culture and municipal wastewater . The study also included the recording of growth rate ,doubling time and removal of phosphate and nitrate , maximum rate was recorded to the growth with minimum in doubling time and maximum removal rate of nitrogen-nitrate and phosor- phosphate in each selected culture and municipal wastewater in each species of green algae at 25 C? and a light intensity 380 µ E / m2 / s.
Heterocyclic compounds are employed in many applications, and numerous researchers have created liquid crystals by adding heterocyclic to the structures of these molecules. This work includes the synthesis and characterization of new compounds that contain 5H-thiazolo [4,3-b][1,3,4] thiadiazol united in multiple steps, starting with the synthesis of the aldehyde compound [I] by reaction chloro ethyl acetate with 4-hydroxybenzaldehyde in the presence of ethanol and potassium carbonate, followed by reactions with thiosemicarbazide, mercapto acetic acid in sulphuric acid to produce compound [II] then reflux compound [II] with hydrazine hydrate to product compound [III], after that reaction the later compound with nalkoxybenzaldehyde [IV]n and
... Show MoreSecnidazole was linked with ciprofloxacin as mutual prodrugs to get antibiotics with broader spectrum of activity, improved physicochemical properties and given by single dose to improve patient’s compliance. Furthermore, they provide structural modifications to overcome bacterial adaptation. The structures of the synthesized compounds were confirmed using FT-IR, mass spectrometry, elemental microanalysis (CHNO) and some physiochemical properties. This modification was led to an increase in Log P values for Mutual I (Log P 1.114) and Mutual II (Log P 1.97) compared with its values for Secnidazole (Log P -0.373) and ciprofloxacin (Log P -0.832). The solubility of prodrugs had been determined in different media, Mutual II showed 1
... Show MoreThe effect of micro-and nano silica particles (silica SiO2 (100 μm), Fused silica (12nm)) on some mechanical properties of epoxy resin was investigated (Young's modulus, Flexural strength). The micro-and nano composites were prepared by using three steps process with different volume fraction of micro-and nano particles (1, 2, 3, 4, 5, 7, 10, 15, and 20 vol. %). Flexural strength and Young's modulus of nano composites were increased at low volume fraction (max. enhancement at 4 vol.% ). However at higher volume fraction both Young's modulus and flexural strength decrease. Moreover, above, the mechanical properties are enhanced more than that of neat epoxy resin. The flexural strength decreases with increasing the volume fraction of micr
... Show MoreDate palm fiber is one of the common wastes available in the M. E. countries essentially Iraq. The aim of search to investigate the performance and effects of fiber date palm on the mechanical properties of high strength concrete, this fiber was used in three ratio 2, 4 and 6 % by vol. of concrete at ages of (7, 28, 90) days. Results demonstrated improvement in the compressive strength increased 19.2 %, 23.6%, 24.9 % for 2%, 4%, 6% of fiber respectively at age 28 days. Flexural strength increases 47.6%, 66.2%, 93.8% form (2,4,6) % of fiber respectively at age 28 days. Density increase about 0.41%, 0, 61 % 0.69 % for (2,4,6) % of fiber respectively at age 28. Absorption water decrease
This study was conducted in a laboratory experiment at the University of Baghdad, College of Science, computing Department, 5 km from the center of Baghdad city, in 2021 to evaluate the sorting method for the tomato crop. The experiments were conducted in a factorial experiment under a complete randomized design with three replications and using SAS analysis, artificial neural network, image processing, the study of external characteristics, and physical features; fruit surface area and fruit circumference were 1334.46 cm2,57.53 cm2 and free diseases. The error value was less than zero, while training with outputs recorded the highest value and which was 5. The neural network's performance between the input and the mean square of th
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