A coarse-grained molecular dynamics study of the mechanical properties of natural rubber composites reinforced with SCNR nanoparticles

Q Li and HY Guo and JZ Cui and FL Zeng, COMPUTATIONAL MATERIALS SCIENCE, 259, 114170 (2025).

DOI: 10.1016/j.commatsci.2025.114170

In this study, a novel nanofiller-single-walled carbon nanotube rings (SCNR)-was introduced into natural rubber (NR) to enhance its mechanical properties and viscoelasticity. Coarse-grained molecular dynamics (CGMD) simulations were employed to systematically investigate the static and dynamic behaviors of SCNRreinforced NR nanocomposites. Uniaxial tensile simulations revealed that an appropriate SCNR loading significantly improved the stiffness, energy dissipation, and structural stability of the composites, with optimal reinforcement achieved at approximately 2 phr-however, excessive loading led to filler aggregation, increased porosity, and degraded performance. Cyclic shear simulations demonstrated that SCNR substantially enhanced the Payne effect of the material. Furthermore, a comprehensive analysis of the microscopic structure-including porosity, mean square displacement (MSD), radial distribution function (RDF), coordination number, bond orientation, and non-bonded interaction energy-was conducted to elucidate the reinforcement mechanism. This work provides theoretical insights and design guidance for developing high-performance NR nanocomposites reinforced with novel nanostructures.

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