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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
Thu Mar 18 2021
Journal Name
Egyptian Journal Of Chemistry
Investigation of the Influence of Membrane Type on the Performance of Microbial Fuel Cell
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Publication Date
Tue Dec 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Effect of TCE Addition on the Performance of Catalytic Isomerization of n-Hexane
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n-Hexane conversion enhancement was studied by adding TCE (Trichloro-ethylene) on feed stream using 0.3%Pt/HY zeolite catalyst. All experiments were achieved at atmospheric pressure and on a continuous laboratory unit with a fixed bed reactor at a temperature range 240-270◦C, LHSV 1-3h-1, H2/nC6 mole ratio 1-4.
By adding 435 ppm of TCE, 49.5 mole% conversion was achieved at LHSV 1h-1, temperature of 270ºC and H2/nC6 mole ratio of 4, while the conversion was 18.3 mol% on the same catalyst without adding TCE at the same conditions. The activation energy decreased from 98.18 for pure Pt/HY zeolite to 82.83 kJ/mole by adding TCE. Beside enhancement the activity, selectivity and product distribution enhanced by providing DMB (Dimethyl b

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Publication Date
Wed Mar 29 2023
Journal Name
Aip Conference Proceedings
(𝓹,𝔼)-convex sets and (𝓹,𝔼)-Convex functions with their properties
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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Molecular Structure
Asymmetric 1,3,4-thiadiazole derivatives: Synthesis, characterization and studying their liquid crystalline properties
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Publication Date
Mon Jan 01 2018
Journal Name
Applied Science Reports
Facial Acne Therapy by Using Pumpkin Seed Oil with Its Physicochemical Properties
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The herbal remedy individually or in combination with standard medicines has been used in diverse medical treatises for the cure of different diseases. Pumpkin seed oil is one of the recognized edible oil and has substantial medicinal properties due to the presence of unique natural edible substances. Inflammation is an adaptive response that is triggered by noxious stimuli and conditions, which involves interactions amongst many cell types and mediators, and underlies many pathological processes. Unsaturated fatty acids (UFAs) can influence inflammation through a variety of mechanisms, and have been indicated as alternative anti-inflammatory agents to treat several inflammatory skin disorders. Pumpkin seed oil is rich in (UFAs), that its t

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Publication Date
Sun Dec 02 2018
Journal Name
Iraqi Journal Of Physics
Optical properties for TiO2 / PMMA nanocomposite thin films prepared by plasma jet
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PMMA/TiO2 homogeneous thin films were deposited by using plasma jet system under normal atmospheric pressure and room temperature. PMMA/TiO2 nanocomposite thin film synthesized by plasma polymerization. Titanium oxide was mixed with Methyl Methacrylate Monomer (MMA) with specific weight ratios (1, 3 and 5 grams of TiO2 per 100 ml of MMA). Optical properties of PMMA/TiO2 nanocomposite thin films were characterized by UV-Visible absorption spectra using a double beam UV-Vis-NIR Spectrophotometer. The thin films surface morphological analysis is carried out by employing SEM. The structure analysis are achieved by X-ray diffraction. UV-Visible absorption spectra shows that the increasing the concentration of titanium oxide added to the polym

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Publication Date
Sun Nov 17 2024
Journal Name
Journal Of Global Innovations In Agricultural Sciences
Mango Waste (Peel and Kernel) Enhances Food Dietary Fiber and Antioxidant Properties
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Biscuits are a global snack due to their convenience, variety, and durability. Biscuits with nutritious ingredients are in demand as customers become more health conscious. This change led to interest about utilizing agricultural by-products to enhance the nutritional value of widely consumed foods. Mango (Mangifera indica L.), a frequently cultivated tropical fruit, produces vital by-products during its processing, mainly comprising peels and kernels. The by-products, comprising around 35–60% of the mango fruit's weight, are high in bioactive compounds including dietary fiber, polyphenols, carotenoids, and essential fatty acids. Mango peels and kernels, even with their nutritional potential, frequently neglected, resulting in ris

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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Linear and Non-Linear Optical Properties for Organic Semiconductor (CuPc) Thin Films
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Thin films of CuPc of various thicknesses (150,300 and 450) nm have been deposited using pulsed laser deposition technique at room temperature. The study showed that the spectra of the optical absorption of the thin films of the CuPc  are two bands of absorption one in the visible region at about 635 nm, referred to as Q-band, and the second in ultra-violet region where B-band is located at 330 nm. CuPc thin films were found to have direct band gap with values around (1.81 and 3.14 (eV respectively. The vibrational studies were carried out using Fourier transform infrared spectroscopy (FT-IR). Finally, From open and closed aperture Z-scan data non-linear absorption coefficient and non-linear refractive index have been calculated res

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Publication Date
Thu Dec 01 2022
Journal Name
Journal Of Molecular Structure
A new thiazoldinone and triazole derivatives: Synthesis, characterization and liquid crystalline properties
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Publication Date
Sun Nov 17 2024
Journal Name
Journal Of Global Innovations In Agricultural Sciences
Mango Waste (Peel and Kernel) Enhances Food Dietary Fiber and Antioxidant Properties
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Biscuits are a global snack due to their convenience, variety, and durability. Biscuits with nutritious ingredients are in demand as customers become more health conscious. This change led to interest about utilizing agricultural by-products to enhance the nutritional value of widely consumed foods. Mango (Mangifera indica L.), a frequently cultivated tropical fruit, produces vital by-products during its processing, mainly comprising peels and kernels. The by-products, comprising around 35–60% of the mango fruit's weight, are high in bioactive compounds including dietary fiber, polyphenols, carotenoids, and essential fatty acids. Mango peels and kernels, even with their nutritional potential, frequently neglected, resulting in ris

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Scopus (13)
Crossref (15)
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