Molecular Dynamics Studies of the Mechanical Behaviors and Thermal Conductivity of Polyisoprene with Different Degrees of Polymerization.

Polyisoprene, with a high degree of polymerization, is the main component of natural rubber. In the industrial production process, it is necessary to adjust the length of the macromolecule of polyisoprene to improve its plasticity. It is thus of vital importance to explore the effect of the degree of polymerization of polyisoprene on its properties, e.g., mechanical property and thermal property. Molecular dynamics simulations link microstructure to macroscopic properties. In this paper, Moltemplate was used to establish polyisoprene models with different degrees of polymerization, and the mechanical properties of polyisoprene under uniaxial tension were analyzed under an OPLS all-atom force field. The results showed that the strength and elastic modulus of the material increased with the increase in the degree of polymerization of the molecular chain. In the process of tensile loading, the non-bonded potential energy played a dominant role in the change of the total system potential energy. Then, the thermal conductivity of polyisoprene with different degrees of polymerization was calculated by the non-equilibrium molecular dynamics method (NEMD). The thermal conductivity of PI was predicted to converge to 0.179 W/(m·K). The mechanism of thermal conductivity of the polymer containing branched chains was also discussed and analyzed. The research content of this paper aims to provide theoretical support for improving the mechanical and thermal properties of natural rubber base materials.