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Network Topology of the States Probed by a Glassy Polymer during Physical Aging

机译：在物理老化期间通过玻璃聚合物探测的状态的网络拓扑

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摘要

Trajectories of a long-chain atactic polystyrene system, obtained from long Molecular Dynamics simulations in the glassy state, are mapped onto a time series of inherent structures of the potential energy landscape. The topology of the network of states formed is analyzed by employing graph-theoretical concepts. It is found that the network of the inherent structures visited by the system in the course of physical aging has both a scale-free and a small-world character. There exist minima acting as highly connected hubs in the network and trench-like sequences of states driving the system from one hub to another. In contrast to previous studies of scale-free networks in other branches of science, where the topology results from the static connectivity of the network's entities, this network is created by adding one-by-one the inherent structures traversed by the system during its evolution in time.
机译：长链attactiC聚苯乙烯系统的轨迹，从玻璃状态下的长分子动力学模拟获得，映射到潜在能量景观的固有结构的时间序列。 通过采用图形理论概念分析所形成的状态网络的拓扑。 结果发现，在物理老龄化过程中，系统访问的固有结构网络具有无规模和小世界的特征。 存在于网络中具有高度连接的集线器的最小值，以及驱动系统从一个集线器到另一个中心的状态的沟槽状序列。 与之前的其他科学分支中的无规模网络的研究相比，其中拓扑来自网络实体的静态连接，通过添加在其演进过程中由系统遍历的一个固有结构来创建此网络 及时。

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