Characterization and Molecular Simulation of HNBR with Different Hydrogenation Degree

doi:10.7503/cjcu20120591

Abstract

Abstract:

By combining hydrogen nuclear magnetic resonance(¹H NMR), infrared(IR) spectroscopy and thermal analysis, the microstructures of hydrogenated nitrile rubber(HNBR) with different hydrogenation degree(HD) were investigated. The result indicated that the rates of hydrogenation reactions of different functional groups were different in the sequence of the highest rate of vinyl group in polybutadiene, the second rate of trans-1,4-unit group and the lowest rate of cis-1,4-unit group. The nitrile groups were almost stable during the hydrogenation process. By ¹H NMR experiment, the contents of various groups in HNBR with different HD were quantitatively analyzed. These results were introduced to construct proper polymer chains in molecular dynamics simulation(MD) which contributed to calculate various parameters such as density, cohesion energy density(CED), and glass-transition temperature(T_g), etc, agreed well with experimental results. The results showed that the improvement of thermal stability of HNBR with the increase of HD was due to the decrease of double bonds content and increase of CED. The good agreement between experimental and theoretical simulation results indicated that the MD can effectively calculate the structure parameters, provided fundamental data and theoretical direction for the preparation and processing of copolymerized rubber materials.

Key words: Molecular simulation, Hydrogenation degree, Hydrogenated nitrile rubber, Structure and performance

CLC Number:

O631.1⁺1

TrendMD:

WU Si-Zhu, HU Tao, ZHOU Hao, GAO Yue-Kai, YUE Dong-Mei. Characterization and Molecular Simulation of HNBR with Different Hydrogenation Degree[J]. Chem. J. Chinese Universities, 2013, 34(4): 1027.

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