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1969 articles for “quantum mechanics/molecular mechanics (QM/MM)” (ranking capped at the first 2,000 matches — narrow the search to see the rest)
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Effect of Carbonyl Iron Particle Concentration on The Printability and Stiffness of Magnetorheological Elastomer Filaments
Abstract: Magnetorheological elastomer (MRE) are increasingly valued for their field-responsive mechanical properties, making them ideal for adaptive components in automotive, aerospace, and vibration control systems. However, conventional mould-based fabrication methods limit design flexibility, produce excess material waste, and are unsuitable for complex or customized geometries caused challenges that have hindered broader industrial adoption. Although 3D printing offers a compelling alternative, research on printable MRE filaments remains limited, particularly regarding how carbonyl …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 310–317 Read article
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Microvita: A New Hybrid Particle Bridging the Fermionic and Bosonic Domains in Particle Physics
Abstract: In particle physics, the established classification of particles into fermions and bosons—obeying Fermi-Dirac and Bose-Einstein statistics, respectively—has shaped theoretical and experimental frameworks for nearly a century. This study introduces 'Microvita', a novel theoretical particle that exhibits hybrid characteristics modulated by a continuous parameter α ∈ [0,1]. Through this parameter, Microvita interpolates between bosonic and fermionic behavior in terms of spin, statistical distributions, and operator algebra. We explore the foundational algebra …
Published in Research & Reviews : Journal of Physics · Vol. 15, Issue 1, 2026 · pp. 14–27 Read article
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AL6061/Al2O3-Ash Reinforced Composites: An Experimental and Statistical Study Using Ultrasonic Stir Casting
Abstract: This study presents an experimental investigation on the influence of fly ash particle size on the mechanical properties of aluminum alloy (Al6061) composites fabricated through Ultrasonic Assisted Stir Casting. Fly ash, a low-cost and low-density by-product of thermal power plants, has emerged as an effective reinforcement material due to its excellent fluidity, high filling capability, and ease of processing. It has been increasingly utilized in metal, polymer, and rubber composites …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 1123–1133 Read article
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Development of a Durable Superhydrophobic EP/PDMS Coating Reinforced with Micro-CaCO₃ and Nano-ZnO for Enhanced Corrosion Protection and Multifunctional Performance on Carbon Steel
Abstract: Balancing exceptional multifunctional performance with mechanical robustness in micro-nano composite films remains a significant challenge for practical applications. In this work, a superhydrophobic coating reinforced with micro-CaCO₃ and nano-ZnO particles was fabricated through a versatile single-step brushing method. The optimized EP/PDMS@micro-CaCO₃/nano-ZnO coating achieved a water contact angle (WCA) of 173.54° ± 2.53° and a sliding angle (SA) of 1.50° ± 1.12°. Owing to its carefully engineered micro-nano hierarchical structure, the …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 216–238 Read article
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Computational Modeling of Polymer Semiconductors for Electronic Applications
Abstract: Polymer semiconductors have become important materials in modern electronic applications because they combine semiconducting behavior with mechanical flexibility, low-cost processing, and tunable molecular structure. Their growing use in organic field-effect transistors, organic photovoltaics, organic light-emitting diodes, and flexible sensing devices has increased the need for accurate computational approaches that can predict material properties and device performance before experimental fabrication. This paper reviews the major computational modeling techniques used for polymer …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 132–146 Read article
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Structure–Property Correlation of Infill Topology and Density on Tensile and Flexural Performance of FDM-Printed PLA and ABS
Abstract: Additive Manufacturing (AM), particularly Fused Deposition Modeling (FDM), has become a widely adopted manufacturing technology due to its design flexibility, low cost, and capability for rapid prototyping. However, the mechanical performance of FDM-printed components is strongly influenced by internal structural parameters such as infill pattern and infill density, in addition to the intrinsic material behaviour. This study investigates the structure–property relationship between infill topology, density, and mechanical performance of PLA …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 4, Issue 1, 2026 · pp. 26–37 Read article
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Design, Mathematical Modeling, and Dynamic Optimization of a Speed Breaker-Based Vehicular Kinetic Energy Harvester
Abstract: Decentralized energy harvesting methods are becoming more popular due to rapid urbanization and the rising need for sustainable infrastructure. The road-embedded vehicle kinetic energy harvester (VKEH) design, mathematical modelling, and experimental validation are presented in this work. This paper presents the structural engineering, continuum mathematical modeling, and experimental validation of an optimized road-embedded vehicular kinetic energy harvester (VKEH). The mechanism utilizes a spring- loaded, low-friction rack-and-pinion transmission coupled with a …
Published in International Journal of Electrical Power and Machine Systems · Vol. 4, Issue 2, 2026 Read article
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Optimization of Process Parameters for Cu90Ni10 Alloy Processed by Wire Arc Additive Manufacturing (WAAM) Using an L9 Orthogonal Array
Abstract: Abstract Wire Arc Additive Manufacturing (WAAM) has gained significant attention in recent years as a promising technique for producing complex metallic components. This study focuses on the processing of Cu90Ni10 alloy using WAAM and employs an L9 orthogonal array to optimize the mechanical properties of the resulting components. Cu90Ni10 alloy is known for its excellent corrosion resistance and electrical conductivity, making it a critical material in various industries, including aerospace …
Published in Journal of Polymer & Composites · Vol. 11, Issue 8, 2023 · pp. 292–301 Read article
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Experimental Investigations on Aluminium Composites Materials Using Stir Casting Process
Abstract: In physical operations, accoutrements in motorcars and aeronautical machine factors, aluminium and its alloys are extensively used. In this study an effort is made to ameliorate the properties of aluminium essence matrix compound (A356) for manufacturing of machine rudiments taking High Tensile strength, Hardness, Wear resistance and low coefficient of friction, aluminium alloy (A356) reinforced with aluminium oxide, graphite and silicon carbide. In the current work, A356 as base metal …
Published in Journal of Polymer & Composites · Vol. 11, Issue 8, 2023 · pp. 302–323 Read article
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Viral Chronicles: The Ever-Evolving Saga of COVID-19
Abstract: Coronaviruses, belonging to the family of RNA viruses, have recently captured global attention owing to their remarkable ability to infect a diverse array of species, ranging from animals to humans. These viral agents, recognized by their characteristic crown-like morphology when observed through electron microscopy, have a historical association with zoonotic diseases. Previous examples include Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) and Middle East Respiratory Syndrome Coronavirus (MERS-CoV). The term "Corona" …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 16–25 Read article
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Advancements in Drug Design Technology and Its Impact on COVID-19 Treatment
Abstract: The deadly coronavirus disease 19 (COVID-19) pandemic has recently spread, raising concerns about global health. The search for novel therapeutic compounds is made more necessary by the persistent problem of the absence of licensed medications or vaccinations. By saving money and time, computer-aided drug design has sped up the process of finding and developing new drugs. The structured-based and ligand-based drug discovery subcategories of computer-aided drug design (CADD) are the …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 1–15 Read article
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Modern Computer-aided Drug Design Methods: A Review
Abstract: Computer-aided drug design (CADD) has emerged as a crucial tool in the drug discovery process, offering a time-efficient and cost-effective approach to identifying potential drug candidates. This review aims to provide an overview of modern CADD methods, including high-throughput screening (HTS), structure-based drug design (SBDD), ligand-based drug design (LBDD), structure-based virtual screening (SBVS), and ligand-based virtual screening (LBVS). We discuss the basic principles, applicability, and limitations of each method, highlighting …
Published in Research and Reviews: A Journal of Dentistry · Vol. 15, Issue 2, 2024 · pp. 14–20 Read article
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Targeting Dystrophin Restoration and Neuroprotection in Duchenne Muscular Dystrophy: Insights from Withania somnifera
Abstract: Duchenne muscular dystrophy is a genetic disorder. This disease affects men more common than women. Main objective of the present study was to identify the naturally active phytocompounds from Withania somnifera (Ashwagandha). Ashwagandha has a great value in the field of Ayurveda and Indian medicine and is used for treating muscular and neurological disorders. Toxicity prediction, molecular docking, statistical information, drug illness prediction, and Absorption, distribution, metabolism, excretion, and toxicity …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 2, 2024 · pp. 64–84 Read article
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NanoLEDs The Next Frontier in Optoelectronic Devices
Abstract: Purpose: This study investigates the advancements in NanoLED technology, particularly focusing on their materials, fabrication techniques, and optoelectronic properties. NanoLEDs hold immense potential in revolutionizing display technologies, yet their commercialization faces several challenges. By addressing the gaps in this area, the study aims to deepen the understanding of NanoLED applications, from high-resolution displays to novel devices in wearable electronics and optoelectronics. Design/Methodology/Approach: The review synthesizes recent innovations in NanoLED development, …
Published in Trends in Opto-electro & Optical Communication · Vol. 14, Issue 3, 2024 · pp. 28–33 Read article
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Computational Biomodeling: Transforming Drug Design with Advanced Simulations
Abstract: Computational biomodeling has emerged as a transformative approach in the field of drug discovery, significantly enhancing the efficiency and precision of identifying and optimizing potential drug candidates. This article explores the various computational techniques utilized in drug design, including molecular docking, molecular dynamics (MD) simulations, free energy calculations, and virtual screening, and examines how these methods collectively contribute to the drug development process. The integration of these advanced simulations allows …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 3, 2024 · pp. 24–29 Read article
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Effect of Particle Size Mix Ratio of Clay and Agro-Based Material for AGO and PMS Treatment on Microbial Growth
Abstract: The characteristics of possible microbes isolated and identified on adsorption process involving AGO and PMS as contaminants in fresh water medium was monitored using agro – based materials. The formulated adsorbent is made of clay with ago-based materials of Banana Ogoni Red (BOR) Banana Native (BN), Plantain Agbagba 1 (PA1), and Plantain Ogoni Red (POR). The particle size mixed ratio of clay to the various agro-based materials were 150𝜇𝑚 R5:5, …
Published in Journal of Thin Films, Coating Science Technology & Application · Vol. 11, Issue 2, 2024 · pp. 05–14 Read article
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Investigating the Role of Moisture in the Physical Properties of Harra (Terminalia chebula) Fruit
Abstract: Harra (Terminalia chebula) is known as the “king of medicines” in Ayurveda. Its fruits include astringent, purgative, antibacterial, antifungal, and laxative effects. The behavior of harra fruit is mainly dependent on the moisture present. It affects the harvest, post-harvest machinery, separation, packaging, and transportation of harra fruit. This study focused on T’s physical qualities of chebula fresh fruit at 20%–25% (wb) moisture content, such as 50 fruit mass, length, width, …
Published in Emerging Trends in Metabolites · Vol. 2, Issue 1, 2025 · pp. 11–19 Read article
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Variables Influencing the Reinforcing Effect of Organoclay in Polymer Nanocomposites
Abstract: This study examines how several factors affect the mechanical and thermal characteristics, such as tensile strength, tensile modulus, impact strength, thermal decomposition temperature, and Vicat softening point tests of poly(vinyl chloride)/organoclay nanocomposites. The variables included three different organoclay loading levels, three different screw rotation speeds, and three different plasticizer contents. A co-rotating twin-screw extruder was used to create the poly(vinyl chloride)/organoclay nanocomposite via the melt intercalation process. The properties of …
Published in Journal of Nanoscience, NanoEngineering & Applications · Vol. 15, Issue 1, 2025 · pp. 55–64 Read article
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Characterization of Nano-Clay Reinforced Polymer Composites: Enhancing Performance for Extreme Applications
Abstract: This study investigates the mechanical, thermal, water absorption, and chemical resistance properties of nano-clay-reinforced polymer composites and polymer concrete. The incorporation of 1-5 wt% nano-clay resulted in a significant enhancement across all properties. Mechanical testing revealed a 42.86% increase in tensile strength (35 MPa to 50 MPa), 40% improvement in flexural strength (50 MPa to 70 MPa), and 46.67% rise in compressive strength (75 MPa to 110 MPa), attributed to …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 105–114 Read article
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Impact of Layer Height and Infill Line Orientation On 3D Printed Components Produced Via Additive Manufacturing
Abstract: Additive Manufacturing (AM) is an extrusion-based technique used to create objects by extruding semi-molten material through a nozzle of specific dimensions. Materials like acrylonitrile butadiene styrene (ABS), polylactic acid (PLA), polycarbonate (PC), and others are commonly employed in this process to manufacture industrial components. The mechanical properties of engineering component are critical for various industrial applications. This study investigates the impact of additive manufacturing on fabrication, considering different process parameters. …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 315–323 Read article