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首页> 外文期刊>The Journal of Chemical Physics >Intrinsic correlations between dynamic heterogeneity and conformational transition in polymers during glass transition
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Intrinsic correlations between dynamic heterogeneity and conformational transition in polymers during glass transition

机译：玻璃转变过程中聚合物动态异质性与构象转变之间的内在联系

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摘要

We performed dynamic Monte Carlo simulation to investigate the micro-structural evolutions of polymers during glass transition. A new parameter, probability of segment movement, was proposed to probe the heterogeneity of local segment dynamics. A microscopic picture of spatial distribution of dynamic heterogeneity was obtained. A conformational transition was also detected. Further analysis demonstrated the existence of intrinsic links between the two phenomena. Compared with chain segments with gauche-conformation, segments with trans-conformation were packed more closely, and thus easier to be frozen. This difference in segmental mobility between the gauche- and trans-conformations results in the emergence of dynamic heterogeneity. Our simulation results reveal the underlying mechanism controlling the dynamic heterogeneity during glass transition from the viewpoint of local conformational changes.
机译：我们进行了动态蒙特卡洛模拟，以研究玻璃化转变过程中聚合物的微观结构演变。提出了一个新的参数，段运动的概率，以探讨局部段动力学的异质性。获得了动态异质性空间分布的显微照片。还检测到构象转变。进一步的分析证明了两种现象之间存在内在联系。与具有gauche构象的链段相比，具有反构象的链段包装得更紧密，因此更容易冷冻。 gauche-和反式构象之间的节段迁移率的这种差异导致动态异质性的出现。我们的模拟结果揭示了从局部构象变化的角度控制玻璃转变过程中动态异质性的潜在机理。

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