Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber and ethylene-propylene-diene rubber.

ABSTRACT: Diffusion and sorption of five gases (H₂, N₂, O₂, CO₂, CH₄) in hydrogenated nitrile butadiene rubber (HNBR) and ethylene-propylene-diene rubber (EPDM) have been investigated by molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations. The diffusion coefficients of gas molecules in HNBR and EPDM are well correlated with the effective penetrant diameter except for CO₂. CO₂ shows a lower diffusion coefficient due to its linear shape. Additionally, the favorable interaction between CO₂ and HNBR is another factor for its lower diffusion coefficient in HNBR. HNBR shows lower diffusion coefficients than EPDM. This is because the polar -CN groups in HNBR chains increase interchain cohesion and

SUBMITTER: Tan J 

PROVIDER: S-EPMC9051154 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature