Molecular Dynamics Simulation of Polymer Nanocomposites: A Review

Document Type : Original Research Paper

Authors

Department of Mechanical Engineering, Shahreza Campus, University of Isfahan, Isfahan, Iran

Abstract

Polymer nanocomposites have attracted significant attention from researchers and industries in recent years. This interest stems from their unique combination of properties, including high mechanical strength, remarkable thermal stability, and notable electrical characteristics. Among the available computational tools, molecular dynamics simulation has emerged as one of the most accurate and efficient methods, enabling the investigation of material behavior at the molecular scale. This approach allows researchers to predict and analyze the internal structure and properties of materials without the need for costly and time-consuming experiments. This review compiles and presents the most important scientific achievements in the application of molecular dynamics simulations to the study of polymer nanocomposites. In particular, the role of these simulations in elucidating fundamental mechanical parameters such as elastic modulus, shear modulus, Young's modulus, and fracture behavior is examined. The review also highlights their capability to analyze impact resistance, friction coefficient, and wear rate, alongside investigations into thermal conductivity and the effects of defects on overall material performance. Furthermore, insights into stress-strain behavior, vibration characteristics and natural frequency, as well as the analysis of conductivity performance, are presented. Collectively, these simulation-based approaches provide a deeper understanding of interfacial interactions between the polymer and nanoparticles, identify key reinforcement mechanisms, and uncover the intricate structure-property relationships that govern material behavior.

Keywords

References

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Challenges in Nano and Micro Scale Science and Technology
Volume 13, Issue 2
September 2025
Pages 75-87

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