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The high permeabilities of H 2 and CO 2 are mainly resulted from the high diffusivity and solubility, respectively. The permeability calculated using diffusion and solubility coefficients decrease in the order P(H 2) > P(CO 2) > P(O 2) > P(CH 4) > P(N 2). The weak interaction between CH 4 with HNBR decreases S(CH 4), while the high compressibility and strong interaction between CO 2 with HNBR improve S(CO 2). Solubility coefficients of gas molecules in HNBR decrease in the sequence S(CO 2) > S(O 2) > S(CH 4) > S(N 2) > S(H 2), which are associated with the effective Lennard-Jones interaction constant ( ε/ k) apart from CH 4. The sorption isotherms for H 2, N 2, O 2 and CH 4 in HNBR fit the Henry model, while that of CO 2 matches well with dual sorption model. The decrease of D(CO 2) is due to the interaction between CO 2 and HNBR and the linear shape of CO 2. According to the simulation results, the diffusion coefficients of gas molecules in HNBR decrease in the penetrant order D(H 2) > D(O 2) > D(N 2) > D(CH 4) > D(CO 2), which are well correlated with effective penetrant diameter except for CO 2. Diffusion and sorption of five gases (H 2, N 2, O 2, CO 2, CH 4) in hydrogenated nitrile butadiene rubber (HNBR) have been investigated via molecular dynamics and grand canonical Monte Carlo (GCMC) simulations.
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