Tailoring Thermal Properties of Tire Rubbers: Atomic-scale Insights from Reverse Non-Equilibrium Molecular Dynamics Simulations

ABSTRACT This study presents an in-depth exploration of the thermal conductivity of four commonly used rubbers in the tire industry: polyisoprene (PI), polybutadiene (PB), styrene-butadiene rubber (SBR), and butyl rubber (IIR), utilizing reverse nonequilibrium molecular dynamics (RNEMD) simulations. The thermal behavior of rubber materials holds significant importance across diverse industrial sectors, and understanding their thermal conductivity is crucial for optimizing their functionality. Our approach involves employing the atomic level details of the system to establish the factors governing heat transfer, thereby delving into the intricacies of thermal conductivity. By conducting RNEMD simulations under varying degrees of mechanical strain, we investigate the influence of strain on thermal conductivity. The simulations reveal essential insights into the anisotropic nature of thermal conductivity within rubber materials, elucidating how chain orientation and flexibility impact the directionality of heat propagation. Results from these simulations provide valuable insights into thermal conductivity profiles, mechanisms of heat transport, and the effects of strain and temperature on thermal properties. These findings enhance our understanding of the atomic-scale dynamics dictating heat conduction in rubber polymers. Moreover, this study emphasizes the potential to tailor the thermal properties of rubber materials for specific applications by utilizing insights gathered from these simulations.