丙烯腈含量对丁腈橡胶玻璃化转变过程中结构与动力学特性影响的分子模拟
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中国船舶重工集团公司第七二五研究所,河南 洛阳 471023

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TQ330

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Molecular Dynamics Simulation on Effect of Acrylonitrile Content on Static and Dynamic Properties of Nitrile Rubber During Glass Transition
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    摘要:

    本文采用全原子分子动力学模拟方法系统地研究了丙烯腈含量对丁腈橡胶玻璃化转变过程中静态结构与动力学特性的影响。静态结构包括聚合物密度和能量。结果显示聚合物密度、非键能和扭转能在玻璃化转变过程中起重要作用。动力学特性包括主链上原子平动能力、键旋转动力学和动力学异质性。随着丙烯腈含量的增加,主链运动能力逐渐下降。同时,非键能法和扭转能法获得的玻璃化转变温度(Tg)比密度法获得的Tg要大。另外,动力学异质性法获得的Tg比键旋转动力学法和原子平动能力法获得的Tg要大。随后根据主链原子均方涨落来区分不动原子和可动原子。并分析不同温度下体系中最大不动区域尺寸和不动区域数目,进而理解不动区域的逾渗行为。最后通过原子均方涨落直观图进一步观察不动区域的逾渗转变过程。这些结果有助于理解丙烯腈含量对丁腈橡胶玻璃化转变过程中静态结构与动力学特性的影响。

    Abstract:

    In this work, the effect of the acrylonitrile content on the structure and dynamic behavior of nitrile rubber is systematically studied during the glass transition process by employing all atom molecular dynamics simulation. For the static property, the polymer density and the energy are calculated. The polymer density, the non-bond energy and the torsional energy are found to play an important role during the glass transition process. For the dynamic property, the translational mobility, the bond reorientation mobility, and the dynamic heterogeneity on the chain backbone are analyzed. The mobility on the chain backbone declines with improving the acrylonitrile content. Meanwhile, the glass transition temperature (Tg) obtained from the non-bond energy and the torsional energy is larger than that from the polymer density. Furthermore, the Tg obtained from the dynamic heterogeneity is largest compared to those from the bond reorientation mobility or the atom translational mobility. Especially, according to the mean-square fluctuations of the backbone atoms, the immobile atoms are distinguished. Then, the percolation probability of the immobile domain is analyzed by characterizing the size of the largest immobile domain and the number of the immobile domains. By observing the snapshots of the mean-square fluctuations of atoms, the percolation transition of the immobile domains is clearly observed, which can help to understand the glass transition process for different acrylonitrile contents.

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  • 收稿日期:2022-03-30
  • 最后修改日期:2022-06-01
  • 录用日期:2022-06-20
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