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Elastomer nanocomposites filled with graphene-based nanomaterials: insights from molecular dynamics simulations
Elastomers are a class of polymers known for their elasticity and resilience, widely used in various industries. However, their application is limited by insufficient mechanical performance, including low stiffness, poor wear resistance and barrier properties. Therefore, elastomers are typically reinforced with fillers to enhance their durability, mechanical performance, and functional properties. The rapid advancements in nanotechnology have led to the exploration of graphene-based nanomaterials (GNMs), such as graphene and graphene oxide (GO), as potential fillers to enhance the properties of elastomers. While several reviews have summarised experimental advances in GNMs filled elastomer nanocomposites, a comprehensive review focused specifically on insights from computational modelling remains limited. This review addresses this gap by critically synthesising theoretical studies of GNMs–elastomer nanocomposites, with emphasis on interfacial interaction mechanisms, compatibility and dispersion, mechanical and tribological properties, thermal transport, barrier properties, and importance of appropriate force field selection and validation. Common elastomer matrices, including natural rubber, styrene-butadiene rubber, nitrile-butadiene rubber, and thermoplastic polyurethane, are discussed, and simulation findings are compared with experimental observations to highlight agreements, discrepancies, and limitations. Overall, this review provides a molecular-level framework for understanding how GNMs structure and elastomer chemistry govern interfacial interactions, and how these interactions determine the mechanical, tribological, thermal, and barrier properties of high-performance elastomer nanocomposites.
Application of Nanomaterials in Modern Mechanical Engineering
Nanomaterials have emerged as a transformative enabler in modern mechanical engineering, offering substantial improvements in material performance, system efficiency, and functional integration beyond the limits of conventional materials. Owing to their nanoscale structural features, these materials exhibit unique mechanical, thermal, electrical, and tribological properties driven by size effects, surface dominance, and quantum confinement phenomena. This paper presents a comprehensive review of nanomaterials applied in key mechanical engineering domains, including structural mechanics, tribology, thermal systems, manufacturing, and energy conversion. Various classes of nanomaterials—such as carbon-based nanostructures, metallic and ceramic nanoparticles, and nanocomposites—are examined with respect to their functional roles in load-bearing components, wear-resistant coatings, heat-transfer media, and intelligent mechanical systems. A methodological framework combining experimental characterization, multiscale modeling, and performance benchmarking is proposed to evaluate nanomaterial-enhanced systems using indicators such as strength-to-weight ratio, fatigue life, friction coefficient, thermal conductivity, and durability. While significant gains in efficiency, lifespan, and energy performance are demonstrated, challenges related to scalability, manufacturing reliability, and environmental impact remain. The paper concludes by outlining future research directions, including AI-assisted material design, sustainable nanomanufacturing, and standardized validation frameworks.
Mechanical Properties of Natural Fibre-Reinforced Polymer Composites with Carbon Nanofillers: Experimental and Mesoscale Modelling
Incorporating carbon nanotubes (CNTs) or graphene nanoplatelets (GNPs) into thermoplastic composites enhances electrical and thermal conductivity, as well as fire resistance, but may impair mechanical performance. To address this challenge and develop multifunctional yet mechanically robust materials, Kenaf fibre-reinforced high-density polyethylene (HDPE) composites have been developed using a microwave-assisted compression moulding technique, incorporating 5% weight fraction of CNTs and GNPs. Addition of nanofillers resulted in up to a 30% reduction in energy consumption and a 12.5% reduction in processing time. The reinforcing effect of CNTs due to their high strength and aspect ratio enhanced bonding and mechanical performance, with tensile strength increasing by 11% and hardness by 17%. To complement the experimental findings and support future design optimisation, this study also introduces a novel, simplified two-step finite element method-based mesoscale model for predicting composite’s anisotropic properties. Employment of the cohesive zone model accounts for imperfect bonding between CNTs and the HDPE matrix. Simulations reveal that at a maximum fibre content of 29%, the in-plane elastic modulus is 3.6 times that of the pure matrix. This study demonstrates the potential of these nanofillers reinforced natural fibre composites for lightweight aerospace and automotive applications, offering enhanced performance while contributing to environmental sustainability.
Additive‐Assisted Modification of PDMS Nanocomposites: Rheology, Reinforcement Mechanisms, and Multifunctional Performance
Polydimethylsiloxane (PDMS) is a widely used elastomer owing to its flexibility, optical clarity, ease of processing, and biocompatibility. However, its application in high‐performance systems is often limited by poor mechanical strength, modest thermal endurance, and high gas permeability. Recent advances in additive‐assisted modification using carbon‐based, inorganic, and hybrid nanofillers have demonstrated significant improvements in rheological, mechanical, thermal, and functional performance. This review critically examines the influence of nanofillers on PDMS, focusing on reinforcement mechanisms, rheological behavior, and multifunctional properties. The mechanisms governing property improvements, such as filler–matrix interactions, interfacial bonding, dispersion quality, and surface functionalization, are analyzed in detail. Comparisons are drawn among carbon‐based materials, inorganic fillers, and hybrid systems to provide a comprehensive understanding of structure–property relationships. Applications in microfluidics, flexible electronics, biomedical systems, and protective coatings are also highlighted. Finally, current challenges related to dispersion, large‐scale processing, and biocompatibility are discussed, together with future opportunities in hybrid reinforcement, sustainable additives, and data‐driven materials design for next‐generation PDMS technologies.
Mechanistic Approach Towards Structural Design of Aramid-CNT Composites: Bulk Performance Optimization, Multiscale Reinforcement, and Interphase Engineering
High-performance composites development has been focused on enhancing the fiber strength, specific modulus, matrix rigidity, and lightweight frameworks. Aramid Fibers (such as Kevlar, Twaron, and Nomex), being high-performance fibers, have garnered lot of attention as a reinforcing material in polymer composites due to their remarkable properties, including low density and high temperature endurance. Nevertheless, their smooth and chemically inactive surfaces naturally limit matrix adherence and overall structural performance. Researchers have been exploring numerous reinforcements to overcome these issues, and CNTs have surfaced as a viable option for addressing the existing challenges through multiscale bridging, hierarchical structural design, and interphase engineering. Lightweight profiles and superior mechanical strength together have led to their distinct thermal and electrical properties. The structural and mechanical behavior of aramid-CNT composites have been critically assessed in the present work by studying their molecular interactions and optimization routes. Moreover, interlayer designs, functionalizations, dispersion methods, and performance evaluation metrics have also been explored, thereby providing an insight into both present technical hurdles and future development objectives.
Modelling -Based Evaluation of Hybrid Natural Synthetic Fiber Polymer Composites for Sustainable Energy Applications
The growing need of lightweight, high-performance, and green energy system materials has increased the research on hybrid polymer composites. This paper gives a modelling-based evaluation of polymer matrix composites which are reinforced using natural fibers like jute, sisal, bamboo in a combination with synthetic glass fibers to be used in sustainable energy sources. An analytical model has been used to assess the effect of hybrid fiber composition on mechanical, thermal, and microstructural performance. Mechanical performance such as tensile and flexural behaviour are modelled by known micromechanical models like the Rule of Mixtures and Halpin-Tsai model whilst thermal performance trends are explained by literature thermogravimetric and calorimetric results. The conceptual interpretation of the mechanisms of fiber dispersion and interfacial bonding is used to analyze microstructural characteristics. The findings indicate that natural to synthetic fiber hybridization offers the best balance in terms of strength, stiffness, thermal stability, weight loss, and sustainability against solitary fiber polymer composites. The given modelling-based method provides definite correlations between the hybrid fiber composition and the predicted performance and provides valuable information to the preliminary design and optimization of the hybrid polymer composites aimed at the utilization as the sustainable energy sources.