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Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber

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Abstract

Diffusion and sorption of five gases (H2, N2, O2, CO2, CH4) in hydrogenated nitrile butadiene rubber (HNBR) have been investigated via molecular dynamics and grand canonical Monte Carlo (GCMC) simulations. According to the simulation results, the diffusion coefficients of gas molecules in HNBR decrease in the penetrant order D(H2) > D(O2) > D(N2) > D(CH4) > D(CO2), which are well correlated with effective penetrant diameter except for CO2. The decrease of D(CO2) is due to the interaction between CO2 and HNBR and the linear shape of CO2. The sorption isotherms for H2, N2, O2 and CH4 in HNBR fit the Henry model, while that of CO2 matches well with dual sorption model. Solubility coefficients of gas molecules in HNBR decrease in the sequence S(CO2) > S(O2) > S(CH4) > S(N2) > S(H2), which are associated with the effective Lennard-Jones interaction constant (ε/k) apart from CH4. The weak interaction between CH4 with HNBR decreases S(CH4), while the high compressibility and strong interaction between CO2 with HNBR improve S(CO2). The permeability calculated using diffusion and solubility coefficients decrease in the order P(H2) > P(CO2) > P(O2) > P(CH4) > P(N2). The high permeabilities of H2 and CO2 are mainly resulted from the high diffusivity and solubility, respectively.

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Acknowledgments

This work was supported by the NSAF (No. U1730142), the Natural Science Foundation of Hunan Province (No. 2018JJ3120) and the Student Innovation and Entrepreneurship Training Program of China (No. 201811535004, 201911535005).

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Authors and Affiliations

  1. Key Laboratory of Advanced Packaging Materials and Technology of Hunan Province, School of Packaging and Materials Engineering, Hunan University of Technology, Zhuzhou, 412007, People’s Republic of China

    Jing-Hua Tan, Cheng-Liang Chen, Yi-Wu Liu, Ding Wu, Xiang Zhang & Zhi-Hong She

  2. Institute of Systems and Engineering, China Academy of Engineering Physics, Mianyang, 621000, People’s Republic of China

    Ju-Ying Wu & Ren He

  3. Key Laboratory of Polymeric Materials and Application Technology of Hunan Province, Key Laboratory of Advanced Functional Polymer Materials of Colleges, Universities of Hunan Province, College of Chemistry, Xiangtan University, Xiangtan, 411105, People’s Republic of China

    Hai-Liang Zhang

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Tan, JH., Chen, CL., Liu, YW. et al. Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber. J Polym Res 27, 277 (2020). https://doi.org/10.1007/s10965-020-02258-3

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