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32 articles for “molecular dynamics simulation”
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Conductive Polymers for Electro-Mechanical Systems: Structure–Property Relationships and Mechanical Behavior Under Stress
Abstract: Conductive polymers represent a unique class of functional materials that combine the electrical characteristics of metals with the mechanical flexibility of polymers. These dual properties are critical for the next generation of electro-mechanical systems, including wearable sensors, soft robotics, structural health monitoring (SHM), and biomedical actuators. However, the mechanical performance of conductive polymers under diverse stress conditions—such as elongation, cyclic loading, bending, and impact—remains a key challenge, limiting their long-term …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 3, Issue 1, 2025 · pp. 25–30 Read article
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Exploration of Diverse Epoxy-Based Surface Coating Methods for Enhancing Anticorrosion Characteristics
Abstract: Epoxy-based polymers, commonly referred to as polyepoxides, constitute one of the most versatile and widely adopted categories of polymeric materials due to their exceptional structural, mechanical, and chemical characteristics. Their unique macromolecular framework enables strong interfacial bonding, high mechanical stability, and superior resistance to environmental and chemical degradation, positioning them as advanced alternatives to many traditional organic corrosion inhibitors that often fail under prolonged exposure to aggressive conditions When polyepoxides …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 167–177 Read article
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pH-Responsive Smart Polymer Nanocomposites for Anti-Corrosive Coatings
Abstract: Metallic corrosion under adverse marine and industrial conditions imposes gigantic financial burdens and risks worldwide. Conventional waterproofing waterborne epoxy has passive barrier protection, but is also inherently microporous, lacking intrinsic repair ability against mechanical damage and thus rapidly decays. This is a critical gap that this work tries to bridge by designing a new pH-responsive hybrid polymer nanocomposite by using polyethyleneimine-tannic acid-cerium functionalized boron nitrate nanosheets with chitosan-capped mesoporous silica …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 201–213 Read article
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Machine Learning for Finding Materials for Membranes
Abstract: Traditionally, finding and improving membrane materials has depended on trial-and-error experiments, which can take a long time, cost a lot of money, and only cover a small area. Recent improvements in machine learning (ML) have the potential to change the way membrane materials are designed by making it possible to make predictions about performance, selectivity, and stability based on data. ML algorithms can find hidden links between the structure, composition, …
Published in International Journal of Membranes · Vol. 3, Issue 1, 2026 · pp. 1–7 Read article
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Physics-Informed Generative and Tensor-Based Framework for DNA Sequence Simulation and Genomic Structure Discovery
Abstract: In this paper, we explore the intersection of artificial intelligence (AI) and mathematical physics to propose advanced methods for DNA sequence generation and analysis. Specifically, we investigate how physics-informed Generative Adversarial Networks (GANs) and tensor network representations can be harnessed to restructure DNA for applications in genetic science. The proposed methodology offers a unique integration of concepts of thermodynamic modeling with innovative GAN architecture in order to allow the creation …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 13, Issue 2, 2026 Read article
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Host-Pathogen Coevolution: Implications for Immune Evasion and Pathogen Fitness
Abstract: The interaction between hosts and pathogens represents a continuous evolutionary struggle, shaping both microbial virulence and host immunity. Pathogens employ diverse strategies to evade immune surveillance, ranging from antigenic variation and molecular mimicry to hijacking of host immune checkpoints. Simultaneously, hosts refine innate and adaptive immune mechanisms to counteract infection and limit damage. This reciprocal adaptation, known as host–pathogen coevolution, influences pathogen persistence, transmission, and fitness, while also sculpting immune …
Published in International Journal of Pathogens · Vol. 2, Issue 2, 2025 · pp. 6–10 Read article
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Host Invasion to Immune Evasion: Emerging Concepts in Pathogen Virulence Strategies
Abstract: The interaction between hosts and pathogens represents a continuous evolutionary struggle, shaping both microbial virulence and host immunity. Pathogens employ diverse strategies to evade immune surveillance, ranging from antigenic variation and molecular mimicry to hijacking of host immune checkpoints. Simultaneously, hosts refine innate and adaptive immune mechanisms to counteract infection and limit damage. This reciprocal adaptation, known as host–pathogen coevolution, influences pathogen persistence, transmission, and fitness, while also sculpting immune …
Published in International Journal of Pathogens · Vol. 3, Issue 1, 2026 Read article
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Polymer–Gel Composite Phase Change Materials: A Functional Polymer Composite Approach for Solar-Thermal Energy Storage in Building Facades
Abstract: This study investigates polymer–composite phase change materials (PCMs) in the form of polymer–gel hybrids as multifunctional systems for solar–thermal energy storage in building façades. Paraffin- and PEG-based PCMs were embedded into polyurethane and acrylic gel matrices to create shape-stabilized polymer–composites with high PCM loading (70–80 wt%). Differential Scanning Calorimetry (DSC) confirmed distinct melting/freezing transitions at ~56°C (paraffin) and ~42°C (PEG), with enthalpy values of 120–150 J/g, closely matching theoretical predictions, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 36–51 Read article
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Pathophysiology Reimagined: Integrating Systems Biology and AI for Disease Understanding
Abstract: Pathophysiology, the study of disease mechanisms at molecular, cellular, and systemic levels, has traditionally relied on reductionist approaches that often fail to capture the complex, dynamic, and interconnected nature of biological systems. Diseases such as cancer, neurodegenerative disorders, and infectious diseases arise from intricate interactions among genetic, epigenetic, metabolic, and environmental factors, necessitating integrative, data-driven methodologies for a deeper understanding. Systems biology has emerged as a powerful approach by leveraging …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 2, 2025 · pp. 63–71 Read article
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Microvita as a Fermi-Boson Hybrid Quantum Excitation: A Statistical Pathway Toward Unified Physics, Chemistry, and Biological Organization
Abstract: This article reformulates Microvita as a hybrid quantum excitation that interpolates continuously between fermionic and bosonic statistical behavior. A generalized operator algebra, a dynamical statistical order parameter, and a Lorentz-covariant field equation are used to frame Microvita as an effective unification scheme rather than a mere philosophical construct. The formalism predicts renormalization-group flow between infrared fermionic and ultraviolet bosonic limits, while numerical profiles suggest vacuum-energy smoothing and topological-defect suppression in …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 17, Issue 1, 2026 · pp. 115–122 Read article
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Dissipative Particle Dynamics Simulation Study on the Evolution of Photoinitiated Free Radical Polymerization Crosslinked Networks
Abstract: Gradient polymer materials overcome the limitations of conventional homogeneous polymers by integrating multiple distinct functionalities within a single continuous structure. Although photoinitiated free-radical polymerization offers excellent spatial and temporal control, the underlying microscopic mechanisms governing network evolution under non-uniform light fields remain poorly understood. In this study, a mesoscale dissipative particle dynamics (DPD) model was successfully developed to couple free-radical polymerization kinetics—including initiation, propagation, crosslinking, and termination—with exponential light attenuation …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 142–158 Read article
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Data-Driven Digital Twin Model for Real-Time Strength Estimation in Polymeric Materials
Abstract: The real-time prediction of mechanical properties in polymeric materials is essential for ensuring quality, consistency, and operational efficiency in modern manufacturing systems. As industrial processes become increasingly complex, traditional trial-and-error approaches to material characterization are no longer sufficient to meet the demands of high-throughput production environments. This study introduces a digital twin-integrated machine learning approach for the real-time estimation of tensile strength in polymeric materials by combining simulation-driven insights with …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 246–257 Read article