Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber
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ORIGINAL PAPER
Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber Jing-Hua Tan 1 & Cheng-Liang Chen 1 & Yi-Wu Liu 1 Ren He 2 & Hai-Liang Zhang 3
&
Ju-Ying Wu 2 & Ding Wu 1 & Xiang Zhang 1 & Zhi-Hong She 1 &
Received: 21 March 2020 / Accepted: 17 August 2020 # The Polymer Society, Taipei 2020
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. Keywords Diffusion . Solubility . Hydrogenated nitrile butadiene rubber . Molecular simulations
Introduction Hydrogenated nitrile butadiene rubber (HNBR) is prepared by saturated the carbon−carbon double bonds in the backbone of nitrile butadiene rubber (NBR) with hydrogen [1, 2]. Compared to NBR, HNBR possesses improved properties such as resistance to heat, blistering, and amine corrosion, and elongation to fracture, while the key properties of oil resistane, anti-heat aging * Yi-Wu Liu [email protected] 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
2
Institute of Systems and Engineering, China Academy of Engineering Physics, Mianyang 621000, People’s Republic of China
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
and low-temperature flexibility are preserved [2–4]. Because of the excellent performances, HNBR is widely used in the automotive, aeronautic and industrial construction industries, in which its barrier to gases and fuels makes it a suitable material for grommets and seals. HNBR sealing components, such as Orings, gaskets,
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