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实现聚合物热导率调控,对扩大其在柔性集成电路热管理中的应用非常重要。过去的十年中,学者们从纳米结构材料的制造方面做了大量工作,但是各种各样的官能团与聚合物导热性质的关系仍没有明确。本文使用分子动力学方法,通过原子质量修饰简化模型,探究了碳链聚合物单链的热导率与多种等效取代基的关系。研究发现,氢原子质量修饰能显著调控碳链聚合物单链的热导率,随着原子修饰质量的增加,热导率单调递减。分析表明,氢原子质量修饰会影响与其成键的碳原子的振动模式,越大的原子修饰质量会越多地散射碳链中的低频声子,因而使碳链聚合物单链的热导率显著降低。本研究对理解聚合物热导率调控与多种取代基之间的关系具有指导意义。
To realize the regulation of thermal conductivity of polymer, it is very important to expand its application in thermal management of flexible integrated circuits. In the past decade, a great deal of work has been done by scholars in the manufacture of nanostructured materials. However, the relationship between the various functional groups and the thermal conductivity of polymers remains unclear. In this paper, we use the molecular dynamics method to simplify the model through atomic mass modification, and explore the relationship between the thermal conductivity of single-stranded carbon chain polymer and many equivalent substituents. It was found that hydrogen atom mass modification can significantly regulate the thermal conductivity of single chain carbon chain polymer, with the increase of atomic modification, the thermal conductivity decreases monotonically. The analysis shows that the hydrogen atom quality modification can affect the vibration mode of the carbon atoms bonded to it. The larger the atomic modification quality is, the more it scatters the low-frequency phonon in the carbon chain, so the thermal conductivity Significantly lower. This study is instructive in understanding the relationship between the thermal conductivity of polymers and the various substituents.