论文标题
在聚合物晶体成核过程中，跨核熔体界面的性质解耦
Property Decoupling across the Nucleus-Melt Interface during Polymer Crystal Nucleation
论文作者
论文摘要
提出了空间分布，该空间分布在定量捕获聚合物特性（例如，段比对，密度和势能）如何随着距离新生聚合物晶体（核）（原型聚乙烯熔体中的距离）而变化。据表明，核的空间范围及其界面是度量依赖性的，而核内饰的固体状态也是如此。随着与核的距离增加，某些特性（例如密度）比聚合物段比对更快地融化了融化行为，表明聚合物核位于列明样液滴中。这个列神经样的液滴区域与不属于核的有序聚合物片段的形成增强。在核附近的非固定有序的聚合物段要比在周围的亚稳态熔体附近，更有利，这表明一个核可能诱导其他核的形成。这些发现提供了在非流量和流动条件下聚合物晶体成核之间的概念桥，并用于合理化先前的结果。
Spatial distributions are presented that quantitatively capture how polymer properties (e.g., segment alignment, density, and potential energy) vary with distance from nascent polymer crystals (nuclei) in prototypical polyethylene melts. It is revealed that the spatial extent of nuclei and their interfaces is metric-dependent as is the extent to which nucleus interiors are solid-like. As distance from a nucleus increases, some properties, such as density, decay to melt-like behavior more rapidly than polymer segment alignment, indicating that a polymer nucleus resides in a nematic-like droplet. This nematic-like droplet region coincides with enhanced formation of ordered polymer segments that are not part of the nucleus. It is more favourable to find non-constituent ordered polymer segments near a nucleus than in the surrounding metastable melt, pointing to the possibility of one nucleus inducing the formation of other nuclei. These findings provide a conceptual bridge between polymer crystal nucleation under non-flow and flow conditions, and are used to rationalize previous results.
