原子质量修饰对单链碳链聚合物热导率的调控
Tailoring Thermal Conductivity of Single-stranded Carbon-chain Polymers through Atomic Mass Modification
摘要：
调整聚合物的热导率是扩大其在柔性集成电路热管理中的应用的核心。在过去的十年中，通过制造具有各种纳米结构的材料已经取得了进展，但是各种官能团与聚合物的热性能之间的明确关系仍然有待建立。在这里，我们数值研究了单链碳链聚合物的热导率与多个取代基的氢原子通过原子质量修改。通过分子动力学模拟，我们发现它们的热导率可以通过原子质量的改变来调节。模拟结果表明，重均质取代基不帮助热传输和痕量的重取代基，实际上可以大大阻碍热传输。分析表明，在单链碳链聚合物中，碳链对热传导的贡献最大（超过80%）。我们进一步证明了原子质量的改变影响了成键碳原子的声子带，碳原子之间声子带的差异是导致碳链热导率显著下降和热阻增大的原因.我们的研究为如何通过可变取代基来定制聚合物的热导率提供了基本的见解。
英文摘要：
Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various nanostructures, but a clear relationship between various functional groups and thermal properties of polymers remains to be established. Here, we numerically study the thermal conductivity of single-stranded carbon-chain polymers with multiple substituents of hydrogen atoms through atomic mass modification. We find that their thermal conductivity can be tuned by atomic mass modifications as revealed through molecular dynamics simulations. The simulation results suggest that heavy homogeneous substituents do not assist heat transport and trace amounts of heavy substituents can in fact hinder heat transport substantially. Our analysis indicates that carbon chain has the biggest contribution (over 80%) to the thermal conduction in single-stranded carbon-chain polymers. We further demonstrate that atomic mass modifications influence the phonon bands of bonding carbon atoms, and the discrepancies of phonon bands between carbon atoms are responsible for the remarkable drops in thermal conductivity and large thermal resistances in carbon chains. Our study provides fundamental insight into how to tailor the thermal conductivity of polymers through variable substituents.
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