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Computational modeling study on the physical properties of Pd doped BaTiO3 perovskite
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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.

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Publication Date
Sun Jan 01 2017
Journal Name
Ieee Access
On Computational Aspects of Tchebichef Polynomials for Higher Polynomial Order
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Publication Date
Fri Feb 09 2024
Journal Name
Pharmacia
Evaluation of types and concentration of bile salts impact on physical properties of nisoldipine-loaded bilosomes
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Background: Bilosomes are lipid vesicles that exhibit flexibility and deformability. They consist of phospholipids and amphiphilic bile salts. Compared to the normal vesicular systems such as liposomes and niosomes, bilosomes provide several notable advantages, including simplified manufacturing, cost-effectiveness, and enhanced stability.

Aim: The main objective of the present work was to evaluate the effect of different bile salts on the physical properties that include entrapment efficiency, vesicle size, and polydispersity index(PDI). In addition, in vitro drug release for nisoldipine (NSD) loaded bilosomes was evaluated.

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Publication Date
Wed Dec 01 2021
Journal Name
Iraqi Journal Of Physics
Effect of Zinc (Zn) -Doped on the Structural, Optical and Electrical Properties of (Cdo)1-Xznx Films Prepared by Pulsed Laser Deposition Technique
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Pure cadmium oxide films (CdO) and doped with zinc were prepared at different atomic ratios using a pulsed laser deposition technique using an ND-YAG laser from the targets of the pressed powder capsules. X-ray diffraction measurements showed a cubic-shaped of CdO structure. Another phase appeared, especially in high percentages of zinc, corresponding to the hexagonal structure of zinc. The degree of crystallinity, as well as the crystal size, increased with the increase of the zinc ratio for the used targets. The atomic force microscopy measurements showed that increasing the dopant percentage leads to an increase in the size of the nanoparticles, the particle size distribution was irregular and wide, in addition, to increase the surfac

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Effect of Grain and Calcinations Kaolin Additives on Some Mechanical and Physical properties on Low Density Polyethylene Composites
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In this work, a composite material was prepared from Low-density polyethylene (LDPE) with different weight percent of grain and calcinations kaolin at temperature of (850oC) using single screw extruder and a mixing machine operated at a temperature between (190-200oC). Some of mechanical and physical properties such as tensile strength, tensile strength at break, Young modulus, and elongation at break, shore hardness and water absorption were determined at different weight fraction of filler (0, 2, 7, 10 and 15%). It was found that the addition of filler increases the modulus of elasticity, elongation at break, shore hardness and impact strength; on other hand, it decreases the tensile strength and tensile strength

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Publication Date
Sun Nov 30 2025
Journal Name
Iraqi Journal Of Science
Structural and Dielectric Properties of Mn Doped SnO2 Prepared by Solid State Reaction
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This study shows how the structural and dielectric properties of (SnO2)1-x(Mn2O3)x, (where x=0.00, 0.03, 0.05,0.07, and 0.09) prepared using the solid state reaction technique, are affected by the doping of semiconducting metal oxide Mn2O3. Structural analysis of the composites was carried out using information from the composite samples obtained from X-ray diffraction (XRD). The diffraction peak shifting in XRD patterns indicated that Mn ions were successfully incorporated into the SnO2 crystal lattice. Mn ions were successfully doped in the Tin oxide matrix lattice with the subsequent increase of doping levels. The average crystal size evaluated using Scherrer's equation was found to vary from 33 to 37 nm, and the lattice constant

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Publication Date
Mon Feb 18 2019
Journal Name
Iraqi Journal Of Physics
Studying the spectral properties of thin films of rhodamine (6G) dyes doped polymer (PMMA) dissolved in chloroform
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              In the present work, poly methyl methacrylate (PMMA) doped with Rhodamine 6G was prepared. The spectral properties (absorption and fluorescence) of the films were studied at different concentrations (1x10-5, 2x10-5, 5x10-5, 7x10-5, and 1x10-4mol/l). The investigated samples were made in the form of thin films. This was achieved by dissolving a certain weight of PMMA in a fixed volume of chloroform, composite films was with thickness (25.8μm) at room temperature. The achieved results were pointed out that absorption and fluorescence spectra have taken a wide spectral rang so when increased the concentratio

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Publication Date
Sun Aug 23 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The influence of adding of modified ZrO2-TiO2 nanoparticles on certain physical and mechanical properties of heat polymerized acrylic resin
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Background: The mechanical and physical properties of Polymethyl methacrylate (PMMA) don’tfulfill the entire ideal requirements of denture base materials. The purpose of this study was to produce new modified polymer nanocomposite (PMMA /ZrO2-TiO2) andassess itsimpact strength, transverse strength and thermal conductivity in comparison to the conventionalheat polymerized acrylic resin. Materials and Methods: Both ZrO2 and TiO2nano fillers were silanized with TMSPM (trimethoxysilyl propyl methacrylate) silane coupling agent before beingdispersed by ultrasonication with the methylmethacrylate (monomer) and mixed with the polymer by means of 2% by weight in (1:1) ratio, 60 specimens were constructed by conventional water bath processing

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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Engineering
Improving the Physical and Mechanical Properties of Fireclay Refractory Bricks by Added Bauxite
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In this study, the investigation of Local natural Iraqi rocks kaolin with the addition of different proportions of bauxite and its effect on the physical and mechanical properties of the produced refractories was conducted. Kaolin/bauxite mixture was milled and classified into various size fractions, the kaolin (less than 105 μm) and the bauxite (less than 70μm). The specimens were mixed from kaolin and bauxite in ranges B1 (95+5)%, B2 (90+10)%, B3(85+15)%, and B4 (80+20)%  respectively. The green specimens were shaped by the semi-dry method using a hydraulic press and a molding pressure of 7 MPa with the addition of (9-12) %wt. of PVA ratio. After molding and drying, the specimens were fired at (1100, 1200 and 13

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Publication Date
Tue Aug 19 2025
Journal Name
Scientific Reports
Predictive modeling of asthma drug properties using machine learning and topological indices in a MATLAB based QSPR study
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Publication Date
Mon Feb 01 2021
Journal Name
Journal Of Physics: Conference Series
Bayesian Computational Methods of the Logistic Regression Model
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Abstract<p>In this paper, we will discuss the performance of Bayesian computational approaches for estimating the parameters of a Logistic Regression model. Markov Chain Monte Carlo (MCMC) algorithms was the base estimation procedure. We present two algorithms: Random Walk Metropolis (RWM) and Hamiltonian Monte Carlo (HMC). We also applied these approaches to a real data set.</p>
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