A coarse-grained molecular dynamics simulation on the mechanical and thermal properties of natural rubber composites reinforced by fullerene nanoparticles

Abstract

Context

The influence of fullerene C60 on the mechanical and thermal properties of natural rubber was systematically investigated using coarse-grained molecular dynamics simulations. The tensile results demonstrate that systems with longer NR chains exhibit reduced tensile strength. Moreover, the addition of C60 nanoparticles significantly enhanced the mechanical properties, with Young's modulus, yield strength, and tensile strength increasing by approximately 24.03%, 23.21%, and 51.61%, respectively, at a C60 concentration of 0.2 phr under a strain rate of 1e-6. Furthermore, the mechanical response was found to be strain rate-dependent, with higher strain rates leading to increased Young's modulus, yield strength, and tensile strength. Therefore, excessively high strain rates should be avoided in simulations to ensure consistency with real conditions. In terms of thermal properties, the addition of C60 nanoparticles was shown to significantly improve the thermal conductivity of natural rubber, with the optimal enhancement of 17.17% achieved at an inclusion level of approximately 0.1 phr. A comprehensive microstructural analysis, including mean square displacement, radial distribution function, coordination number, and interaction energy, revealed the reinforcement mechanisms of C60 on the mechanical and thermal properties of the nanocomposites. This study provides valuable insights into the rational design and fabrication of fullerene-reinforced natural rubber nanocomposites with superior mechanical and thermal performance.

Methods

In this study, coarse-grained molecular dynamics simulations were performed using the LAMMPS software. The system used the real unit system with periodic boundary conditions. The interatomic interactions were described using the lj/expand model. The simulations were conducted at a temperature of 300 K with a time step of 1 fs.