A structural study and its relation to dynamic heterogeneity in a polymer glass former,Soft Matter

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A structural study and its relation to dynamic heterogeneity in a polymer glass former
Soft Matter ( IF 2.9 ) Pub Date : 2021-2-16 , DOI: 10.1039/d0sm02065f
Cristian Balbuena _{1,

2,

3,

4} , Melisa Mariel Gianetti _{5,

6,

7,

8} , Ezequiel Rodolfo Soulé _{1,

2,

3,

4}

Affiliation

The relationship between structure and dynamical behavior (super-Arrhenius temperature dependence of relaxation time accompanied by heterogeneous dynamics) in glassy materials remains an open issue in the physics of condensed matter. The question of whether this dynamic phenomena have a thermodynamic origin or not still remains unanswered. In this work we analyze several dynamic and structural parameters in a polymer glass-former by means of molecular dynamics simulations. The results obtained in this work indicate that the structure does affect dynamic behavior, whereas structural conditioning becomes noticeable below the temperature at which the non-Arrhenius behavior manifests and increases as the system approaches the glass transition temperature. Moreover, we observed that the short-range order parameters are related to local dynamics at the single-particle level. These results reinforce the idea of a connection between the structure and dynamics and that could indicate the thermodynamic nature of glass transition.

中文翻译：

聚合物玻璃成型机的结构研究及其与动态异质性的关系

玻璃态材料的结构与动力学行为之间的关系（弛豫时间的超级阿累尼乌斯温度依赖性以及非均质动力学）在凝聚态物理学中仍然是一个悬而未决的问题。这种动力学现象是否具有热力学起源的问题仍然没有得到回答。在这项工作中，我们通过分子动力学模拟分析了聚合物玻璃成型机中的一些动力学和结构参数。在这项工作中获得的结果表明，该结构确实会影响动力学行为，而在系统接近玻璃化转变温度时，非阿累尼乌斯行为表现出来的温度以下，结构调节就会变得明显，并增加。而且，我们观察到，短程参数与单粒子水平的局部动力学有关。这些结果加强了结构与动力学之间联系的想法，这可能表明玻璃化转变的热力学性质。

更新日期：2021-03-04

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