Investigation of the diffusion and permeation of several media molecules in nano‐sealing composites using molecular dynamics simulation

Abstract

Abstract To investigate the effect of carbon nanotubes (CNTs) on the sealing performance for nitrile rubber (NBR), a permeability and diffusion model was established that more accurately represented actual sealing. Applying molecular dynamics simulations were conducted, COMPASS force fields were used to calculate the diffusion coefficients, and the mean square displacement values of several molecules in the NBR and its nanocomposites (NBR/CNTs) were calculated. The results showed that the addition of CNTs reduced the diffusion coefficients for small molecules in the NBR materials and improved the sealing performance.

Keywords

• diffusion
• molecular dynamics
• nano‐sealing composites
• rubber