原子质量修饰对碳链聚合物热导率的影响

发布时间：2019-04-02 04:09

【摘要】：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。
[Abstract]:The realization of polymer thermal conductivity control is very important to expand its application in flexible integrated circuit thermal management. In the past decade, scholars have done a lot of work on the fabrication of nanostructured materials, but the relationship between various functional groups and the thermal conductivity of polymers is still unclear. In this paper, the relationship between the thermal conductivity of carbon chain polymer single chain and various equivalent substituents has been investigated by means of molecular dynamics method and the simplified model of atomic mass modification. It is found that hydrogen atom mass modification can significantly regulate the thermal conductivity of carbon chain polymers, and the thermal conductivity decreases monotonously with the increase of atomic modification mass. The results show that the mass modification of hydrogen atoms will affect the vibrational modes of carbon atoms bonded to them, and the larger the mass of atomic modification, the more low-frequency phonons in the carbon chain, so the thermal conductivity of the single chain of carbon-chain polymers will be decreased significantly. This study is of great significance for understanding the relationship between the regulation of thermal conductivity of polymers and various substituents.
【作者单位】：华中科技大学能源与动力工程学院;
【基金】：国家自然科学基金资助项目(No.51376069) 国家重点基础研究发展计划(No.2013CB228302)
【分类号】：O632

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