论文标题
通过键诱导的Void Engineering在高度交联聚合物中调整热传输
Tuning thermal transport in highly cross-linked polymers by bond induced void engineering
论文作者
论文摘要
调整热流对于高级功能材料的设计至关重要。在这里，聚合物特别重要，因为它们为能量传输提供了不同的途径。更具体地说，两个共价键单体之间的热流比通过范德华（VDW）力相互作用的两个非键单体之间的热流量快100倍以上。因此，这两种贡献之间的微妙平衡通常为聚合材料的热传输系数K的可调性提供了指导工具。传统上，大多数研究都研究了线性聚合物材料中的K，最近的兴趣也针对高度交联的聚合物（HCP）。在这项工作中，使用通用分子动力学模拟，我们研究了影响HCP k的因素。我们强调交联键类型的重要性及其对网络微结构的影响，其目标是为K中的可调性提供指导原理。尽管这些仿真结果是在可用的实验数据的背景下讨论的，但我们也做出了预测。
Tuning the heat flow is fundamentally important for the design of advanced functional materials. Here, polymers are of particular importance because they provide different pathways for the energy transfer. More specifically, the heat flow between two covalently bonded monomers is over 100 times faster than between the two non-bonded monomers interacting via van der Waals (vdW) forces. Therefore, the delicate balance between these two contributions often provide a guiding tool for the tunability in thermal transport coefficient k of the polymeric materials. Traditionally most studies have investigated k in the linear polymeric materials, the recent interests have also been directed towards the highly cross-linked polymers (HCP). In this work, using the generic molecular dynamics simulations we investigate the factors effecting k of HCP. We emphasize on the importance of the cross-linking bond types and its influence on the network microstructure with a goal to provide a guiding principle for the tunability in k. While these simulation results are discussed in the context of the available experimental data, we also make predictions.
