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241 articles for “electronic structure”
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DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 Read article
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Structure–Property Relationships in Poly (N isopropylacrylamide) Hydrogels: Toward Thermoresponsive Polymer Composites
Abstract: Poly(N-isopropylacrylamide) (PNIPAAm) hydrogels can shift from solid to gel and back again at body temperature. Due to their lack structural integrity, thermal stability, and mechanical strength, they are difficult to use. This study mixed PNIPAAm with biocompatible fillers like chitosan and silicon nanoparticles to create hydrogels with superior structure-property correlations. Free radical polymerization with ammonium persulfate/TEMED initiator and N,N′-methylenebisacrylamide crosslinker produced the composites. Scanning electron microscopy showed a denser, interconnected …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 884–895 Read article
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Bio-inspired Thermo-responsive and Self-Healing Polymer–PCM Hybrids for Next-Generation Smart Textile Applications
Abstract: The integration of phase change materials (PCMs) into flexible polymers represents a promising strategy for developing smart textiles with advanced thermal regulation and mechanical adaptability. However, the challenges of PCM leakage, poor mechanical strength, and durability under cyclic stress have limited their practical applications. In this study, we present a novel self-healing and elastic composite based on thermoplastic polyurethane (TPU) incorporating 30 wt% microencapsulated PCM (mPCM) and dynamic disulfide bonds …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 228–238 Read article
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Evaluation of Mechanical Behaviour of Tungsten Carbide and Magnesium Reinforced Aluminium Matrix Composites
Abstract: With industries like automotive and aerospace also being more inclined on the lightweight material and strength that is much substantial, the aluminium-based metal matrix composite has become a major focus of interest. This paper examines the influence of addition of tungsten carbide (WC) and magnesium (Mg) particles on the mechanical characteristics of Al6063 aluminium alloy. The crucible casting technique was made in two composite compositions 2.5 percent and 5 percent …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 1–8 Read article
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Performance Enhancement of COC-Modified LLDPE Films: Optimization of Stiffness, Tear Resistance, and Barrier through Plasma Surface Modification
Abstract: This study explores the development of high-performance packaging materials by blending commodity Linear Low-Density Polyethylene (LLDPE) with engineering cyclic olefin copolymer (COC) as a performance modifier. To leverage the processability of LLDPE alongside the structural rigidity of COC, blends were prepared at various weight ratios (95/05, 90/10, 85/15, and 80/20) using twin-screw melt extrusion, followed by the production of films and sheets via blown film extrusion and compression molding. The …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 128–143 Read article
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Advancement in Biodegradable Equipment for Flexible and Sustainable Electronics
Abstract: Biodegradable electronics are a quickly developing area focused on reducing the environmental impact of traditional electronic waste by using materials that can break down naturally after use. These devices use eco-friendly polymers, nanocomposites, and bio-based materials that maintain electrical function temporarily before safely decomposing. Recent developments show the potential of plant-based polymers, conductive biodegradable composites, and transient materials that support flexible and wearable applications without causing long-term harm to the …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 3, Issue 2, 2025 · pp. 32–37 Read article
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A Comprehensive Survey of Polymer Detection Techniques and Computer-Based Analysis Methods for Advanced Material Characterization
Abstract: Polymers are widely used in aerospace, automotive, biomedical, packaging, electronics, and manufacturing industries because of their lightweight nature, durability, and versatility. Accurate polymer identification and characterization are essential for quality control, recycling, performance assessment, and the development of advanced materials. Characterization helps determine important properties such as chemical composition, molecular structure, thermal stability, mechanical strength, and surface morphology, which influence material performance and application suitability. Traditional polymer detection methods include …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 921–929 Read article
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Optimization of Automatic Energy Management System Using Renewable Resources
Abstract: With the increasing demand for energy efficiency and sustainability, smart home energy management systems (SHEMS) have emerged as promising solutions to optimize residential energy consumption. This paper presents a comprehensive review of SHEMS technologies, focusing on their design, implementation, and impact. SHEMS integrates advanced sensors, real-time data analytics, and intelligent algorithms to monitor, control, and optimize energy usage within the home environment. By leveraging machine learning and predictive modelling techniques, …
Published in Journal of Thermal Engineering and Applications · Vol. 11, Issue 2, 2024 · pp. 15–22 Read article
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Polymeric Hybrid Systems Engineered with Multiple-Stage Energy Absorption for Temperature Control
Abstract: Polymer–composite based phase change systems offer an effective strategy for adaptive thermal management; however, most existing systems exhibit single-stage latent heat transitions, limiting their applicability in environments with fluctuating thermal loads. In this study, a thermoplastic polyurethane (TPU) polymer matrix was reinforced with two microencapsulated paraffin-based phase change materials (PCM-A and PCM-B) to achieve multi-level latent heat storage behavior. The fabricated TPU/PCM-A10–B20 polymer–composite demonstrated two distinct endothermic transitions at approximately …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 146–155 Read article
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Machine Learning Based Optimization of Polymer Structure Property Relationships in Composite Material Systems
Abstract: In modern engineering applications, polymer-based composite materials have garnered a lot of attention because of their lightweight nature, high strength-to-weight ratio, and changing physical features. In order to maximize the relationships between polymer structure and properties in composite materials, this study suggests a strategy based on reinforcement learning (RL). The research utilized the Polymer Composite Properties Dataset, which contains 12,700 records associated with polymer matrices, reinforcement fillers, interfacial bonding characteristics, …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 242–255 Read article
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Gamma Irradiation Effects on Structural and Optical Properties of PVA/Al₂O₃/TiC Polymer Nanocomposites for Optoelectronic Applications
Abstract: PVA/TiC/Al2O3 nanocomposite (PTA) films were successfully prepared via the solution casting method. The impact of high-dose gamma (γ) irradiation (30 kGy) on the structural and optical properties of PVA/TiC/Al2O3 nanocomposites was systematically explored using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and UV–Visible spectroscopy. XRD analysis confirmed the semi-crystalline nature of the nanocomposites, which was found to decrease upon incorporation of Al₂O₃ nanoparticles and exposure to …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 717–729 Read article
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Design and Analysis of Quantum Dot Solar Cell Using SCAPS-1D Software
Abstract: Compared to conventional solar cells, quantum dot solar cells (QDSCs) have drawn a lot of attention due to their hybrid structure, low production cost, and greater power conversion efficiency. Nevertheless, carrier recombination in the quasi-neutral region (QNR) continues to limit their performance. The electron transport layer (ETL) and hole transport layer (HTL) are two of the layers that are most important in determining the overall efficiency of the device. The …
Published in Journal of Alternate Energy Sources & Technologies · Vol. 17, Issue 1, 2026 · pp. 15–20 Read article
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Effect of Thickness of Absorber Layer on the Enhancement of Efficiency, and Performance of CH3NH3SnI3 based Perovskite Solar Cell using SCAPS-1D
Abstract: The present research article deals with the improvement of efficiency, and performance of tin based perovskite solar cells (PSCs) using SCAPS-1D software. SCAPS-1D has been used for investigating the absorber layer of the inverted p-i-n arrangement of tin based perovskite solar cells. The inverted p-i-n solar cell arrangement are Glass/ITO/NiO/CH3NH3SnI3/ PCBM/AL where ITO, NiO, CH3NH3SnI3, PCBM and Al are transparent conducting oxide, hole transporting layer (HTL), absorber layer and electron …
Published in Journal of Nanoscience, NanoEngineering & Applications Read article
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Formation and Spectral with Nano- Study of Six and Seven Membered Ring Derivatives
Abstract: The nanoscale properties of some organic chemicals make the materials have multiple engineering, chemical, biological and industrial applications, including heterocyclic derivatives. Advanced research in this field has made it possible to use them widely as fluorinated materials and in the electronics industry. These derivatives also have good stability at different temperatures due to the presence of heterogeneous atoms within their structure. These cyclic derivatives have proven their biological effectiveness against …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 85–95 Read article
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Spintronic Logic Circuits for Ultrafast Processing
Abstract: Spintronic logic has emerged as one of the most promising post-CMOS paradigms capable of addressing the speed, density, and energy challenges of deeply scaled silicon technologies. By relying on the intrinsic properties of electron spin and magnetization dynamics, spintronic devices—particularly Magnetic Tunnel Junctions (MTJs), Spin-Transfer Torque (STT), and Spin–Orbit Torque (SOT) structures—enable ultrafast, non-volatile data processing with significantly reduced energy consumption. Despite remarkable device-level advancements, circuit- level realization of high-speed, …
Published in International Journal of VLSI Circuit Design & Technology · Vol. 3, Issue 2, 2025 · pp. 35–43 Read article
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Spin Coated Polyvinylidene Difluoride / Ionic Liquid Nanocomposite Thin Films with Enhanced Dielectric and Piezoelectric Properties
Abstract: This study introduces a novel approach to enhance the piezoelectric and dielectric properties of polyvinylidene difluoride (PVDF) by incorporating 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF₄]) ionic liquid via a spin-coating method— a processing route that has been rarely reported for PVDF/ionic liquid composites. Structural and morphological analyses using X-ray diffraction (XRD), Raman spectroscopy, Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM) confirm the successful integration of [BMIM][BF₄] into the PVDF matrix. The …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 1190–1204 Read article
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Comparative Study of Structural and Optical Properties of Bismuth Ferrite Nanoparticles for Photovoltaic Applications Synthesized via Different Sol-Gel Methods
Abstract: Pure multiferroic bismuth ferrite (BiFeO3) nanoparticles were successfully synthesized using an energy-efficient, low-temperature sol-gel method, comparing two distinct approaches: auto-combustion and non-auto-combustion. To ensure phase stability, the precursor solution's pH was strictly maintained between 1 and 2 using ammonia solution (NH4OH), while ethylene glycol (C2H6O2) was employed as a chelating agent for the Fe3+ and Bi3+ cations. All samples underwent a final annealing process at 500 °C to promote crystallization. …
Published in Journal of Materials & Metallurgical Engineering · Vol. 16, Issue 1, 2026 · pp. 83–94 Read article
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Hierarchical Computational Modeling of Physical Structure Across Quark, Nuclear, and Atomic Scales
Abstract: We present a modular, multi-scale computational framework that integrates physical modeling and visualization across quark, nuclear, and atomic scales within a unified pipeline. Developed to address the traditional fragmentation between sub-nucleonic, nuclear, and electronic representations, the system provides a continuous data flow and visualization bridge spanning from femtometers to ångströms. The framework consists of three primary modules: a particle-level module illustrating nucleons as confined quark-triplets with effective flux-tube geometries; a …
Published in Research & Reviews : Journal of Physics · Vol. 15, Issue 1, 2026 Read article
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Minerals: A Comprehensive Review of Classification, Properties, Formation, and Their Role in Modern Technology and Sustainability
Abstract: Minerals are naturally occurring, inorganic, solid elements with a definite chemical composition and a characteristic crystal structure. They are the building blocks of rocks. Minerals are the key to the development and progress of human civilization. They are used for the development of infrastructure, electronic gadgets, agriculture, and medicine. This research paper aims to present an exhaustive overview on the field of mineralogy, which includes the definition, classification, physical and …
Published in International Journal of Crystalline Materials · Vol. 3, Issue 1, 2026 · pp. 25–33 Read article
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Fabrication and Mechanical Characterization of Hybrid Natural Fiber Reinforced Composites using Ferromagnetic and Graphite Fillers
Abstract: The past few years have seen a lot of interest in the creation of hybrid natural fiber composites because of their lightweight properties, environmental friendliness and their potential use in structures. The hybrid composite laminates in the current study were produced by the hand lay-up process by blending the natural fibers with the functional filler materials. Three types of composite structures were created and these are Natural Composite Material (NCM), …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 498–511 Read article