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Hydrothermal synthesis and comprehensive DFT evaluation of Ba2PrMnO6 double perovskite nanocrystals for next-generation spintronic and optoelectronic technologies
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Amid the growing demand for multifunctional and environmentally benign materials, lead-free double perovskites have emerged as a strategically important development in advanced functional materials research. This study presents the synthesis of Ba2PrMnO6 (BPMO) double perovskite nanocrystals for the first time via a hydrothermal method, and a comprehensive evaluation has been conducted using the density functional theory (DFT) framework. Structural, thermodynamic, electronic, optical, and mechanical properties were investigated through X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, FESEM/EDX, FTIR, and density functional theory (DFT) calculations. XRD confirms a stable tetragonal I4/m phase with experimental lattice constants in excellent agreement with theory. UV-vis analysis reveals their semiconducting nature with a bandgap of 1.98 eV, consistent with DFT calculations, whereas electronic structure calculations show a combination of metallic and semiconducting behavior across spin channels. FESEM reveals nanoscale grains with an average particle size of ∼58 nm, while EDX confirms the elemental composition, purity and uniformity. FTIR identifies the presence of PrO6 and MnO6 octahedra in the sample. Optical spectra, dielectric response, and absorption features indicate the presence of strong orbital hybridization effects. Mechanical and thermodynamic stability demonstrates stable elastic behavior, phonon integrity, and predictable thermal trends, confirming the robustness of BPMO over a wide temperature range. A strong correlation between the lattice parameters, structural distortion, octahedral tilting, spin-polarized bandgap, and optical response underscores the potential of BPMO as a promising candidate for next-generation spintronic and optoelectronic applications. This journal is © The Royal Society of Chemistry,

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Publication Date
Mon Aug 01 2022
Journal Name
Optik
Assessing the optoelectronic performance of d-orbital doped cubic HfO2: The case of W, Nb, and Mo
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This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

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Publication Date
Wed Jan 01 2025
Journal Name
Aip Conference Proceedings
Enhanced aerodynamics for sport cars using inverted wings: A comprehensive review
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Publication Date
Mon Sep 01 2025
Journal Name
Environmental Engineering Research
Green polymer nanocomposite membranes for treating oily wastewater: A comprehensive review
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This review highlights recent advances in the development and use of eco-friendly polymeric membranes made from polymer blends for treating oily wastewater, a major source of environmental pollution. Among treatment options, membrane separation stands out because of its high efficiency and ability to selectively remove oil from water using semi-permeable barriers. The focus of this review is on polymeric membranes derived from polymer blends, which show improved mechanical strength, thermal stability, and resistance to fouling. Additionally, the role of nanomaterials such as titanium dioxide, graphene oxide, and iron nanoparticles is discussed for their ability to boost membrane porosity, permeability, and oil separation efficiency.

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Publication Date
Sat Dec 30 2023
Journal Name
Wasit Journal For Pure Sciences
Honeywords Generation Technique based on Meerkat Clan Algorithm and WordNet
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The efficiency of the Honeywords approach has been proven to be a significant tool for boosting password security. The suggested system utilizes the Meerkat Clan Algorithm (MCA) in conjunction with WordNet to produce honeywords, thereby enhancing the level of password security. The technique of generating honeywords involves data sources from WordNet, which contributes to the improvement of authenticity and diversity in the honeywords. The method encompasses a series of consecutive stages, which include the tokenization of passwords, the formation of alphabet tokens using the Meerkat Clan Algorithm (MCA), the handling of digit tokens, the creation of unique character tokens, and the consolidation of honeywords. The optimization of t

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Publication Date
Wed Sep 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Performance Comparison between Recycled Single Stage and Double Stage Hydrocyclones
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   This research presents a comparison of performance between recycled single stage and double stage hydrocyclones in separating water from water/kerosene emulsion. The comparison included several factors such as: inlet flow rate (3,5,7,9, and 11 L/min), water feed concentration (5% and 15% by volume), and split ratio (0.1 and 0.9). The comparison extended to include the recycle operation; once and twice recycles. The results showed that increasing flow rate as well as the split ratio enhancing the separation efficiency for the two modes of operation. On the contrary, reducing the feed concentration gave high efficiencies for the modes. The operation with two cycles was more efficient than one cycle. The maximum obtained effici

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of Engineering
CFD Application on Shell and Double Concentric Tube Heat Exchanger
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This work is concerned with the design and performance evaluation of a shell and double concentric tubes heat exchanger using Solid Works and ANSY (Computational Fluid Dynamics).

Computational fluid dynamics technique which is a computer-based analysis is used to simulate the heat exchanger involving fluid flow, heat transfer. CFD resolve the entire heat exchanger in discrete elements to find: (1) the temperature gradients, (2) pressure distribution, and (3) velocity vectors.  The RNG k-ε model of turbulence is used to determining the accurate results from CFD.

The heat exchanger design for this work consisted of a shell and eight double concentric tubes. The number of inlets are three and that of o

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Publication Date
Fri May 01 2015
Journal Name
Journal Of Engineering
Brackish Water Desalination Coupled With Wastewater Treatment and Electricity Generation
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A new bio-electrochemical system was proposed for simultaneous removal of organic matters and salinity from actual domestic wastewater and synthetically prepared saline water, respectively. The performance of a three-chambered microbial osmotic fuel cell (MOFC) provided with forward osmosis (FO) membrane and cation exchange membrane (CEM) was evaluated with respect to the chemical oxygen demand (COD) removal from wastewater, electricity generation, and desalination of saline water. The MOFC wasinoculated with activated sludge and fueled with actual domestic wastewater. Results revealed that maximum removal efficiency of COD from wastewater, TDS removal efficiency from saline water, power density, and current density were

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Publication Date
Sun Dec 31 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study and Analysis of Concentric Shell and Double Tube Heat Exchanger Using Tio2 Nanofluid
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In this paper, nanofluid of TiO2/water of concentrations of 0.002% and 0.004% volume was used. This nanofluid was flowing through heat exchanger of shell and concentric double tubes with counter current flow to the hot oil. The thermal conductivity of nanofluid is enhanced with increasing concentrations of the TiO2, this increment was by 19% and 16.5% for 0.004% and 0.002% volume respectively relative to the base fluid (water). Also the heat transfer coefficient of the nanofluid is increased as Reynold's number and nanofluid concentrations increased too. The heat transfer coefficient is increased by 66% and 49% for 0.004% and 0.002% volume respectively relative to the base fluid. This study showed that the friction

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
Digital technologies in the means of communication
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Modern digital technologies have affected the means of communication in terms of structure, function and methods of dealing with them, and the communication process has changed, becoming bilateral, reciprocal and interactive, after it was one-way and limited in circulation and the roles changed, so the receiver became the sender and reversed is correct, and the culture of the active user and the participant spread, and the communication process became continuous.
The international information network has provided new electronic channels in the media and communication that are not known and opened a new era for these means, which led to a trend towards digital media in an unprecedented way.
The new communication platforms are the re

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Publication Date
Mon Oct 30 2023
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT
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In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

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