填充缺陷如何改变过冷液体的协同运动？
How do packing defects modify the cooperative motions in supercooled liquids ?
摘要：
我们使用分子动力学模拟来研究在玻璃形成器中存在的填充缺陷和被称为动态异质性的自发合作运动之间的关系。为此，我们使用一个简单的双原子玻璃形成剂，并添加少量的较大或较小的双原子探针。稀释的探针修改局部的包装，诱导液体中的结构缺陷，而我们发现，缺陷的数量是足够小，不干扰的平均结构。我们发现，一个小的包装修改周围的几个分子可以深刻地影响整个液体的动力学，当过冷。当我们使用小探针分子时，动力学加速并且动力学不均匀性降低。相比之下，对于大的探针，动力学减慢并且动力学异质性增加。诱导的不均匀性和传输系数修改增加时，温度降低，消失的笼动力学的起始温度附近。
英文摘要：
We use molecular dynamic simulations to investigate the relation between the presence of packing defects in a glass-former and the spontaneous cooperative motions called dynamic heterogeneity. For that purpose we use a simple diatomic glass-former and add a small number of larger or smaller diatomic probes. The diluted probes modify locally the packing, inducing structural defects in the liquid, while we find that the number of defects is small enough not to disturb the average structure. We find that a small packing modification around a few molecules can deeply influence the dynamics of the whole liquid, when supercooled. When we use small probe molecules, the dynamics accelerates and the dynamic heterogeneity decreases. In contrast, for large probes the dynamics slows down and the dynamic heterogeneity increases. The induced heterogeneities and transport coefficient modification increase when the temperature decreases and disappear around the onset temperature of the cage dynamics.
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