ZHANG Guorong, LU Yonglai, GAO Yuekai, YUE Dongmei, WU Sizhu. STUDY ON THE STRESS RELAXATION OF HNBR BY MOLECULAR DYNAMICS SIMULATION AT DIFFERENT PRESSURES[J]. Acta Polymerica Sinica, 2012,(3):272-277.
ZHANG Guorong, LU Yonglai, GAO Yuekai, YUE Dongmei, WU Sizhu. STUDY ON THE STRESS RELAXATION OF HNBR BY MOLECULAR DYNAMICS SIMULATION AT DIFFERENT PRESSURES[J]. Acta Polymerica Sinica, 2012,(3):272-277. DOI: 10.3724/SP.J.1105.2012.11159.
The stress relaxations of HNBR were studied by molecular dynamics (MD) simulation.The structure of hydrogenated nitrile butadiene rubber (HNBR) was constructed and several circles of energy minimization (MM) and MD simulation were applied.The distribution function of gyration radius was calculated under different compression ratios and temperatures.The fitting functions of normal stress with time under different pressures were obtained.Compression stress relaxation experiment of different compression ratios was also conducted.Comparing with the coefficient of stress relaxation from the experiment
it was found that the theoretical stress relaxation curves were similar to the experimental data.The results indicated that the mean-square radius of gyration decreased with the enhancement of pressure and it decreased with the reduction of temperature
which corresponded to the typical viscoelasticity stress relaxation behaviors of polymers.It is confirmed that the variation of mean-square radius can be used to quantitatively describe the stress relaxation of rubber system and a good agreement between the theoretical curves with the experimental data can be obtained from MD simulation.
关键词
分子动力学模拟氢化丁腈橡胶均方回转半径应力弛豫
Keywords
Molecular dynamics simulationHNBRMean square radius of gyrationStress relaxation