原子質(zhì)量修飾對碳鏈聚合物熱導率的影響
發(fā)布時間：2019-04-02 04:09
【摘要】：實現(xiàn)聚合物熱導率調(diào)控,對擴大其在柔性集成電路熱管理中的應用非常重要。過去的十年中,學者們從納米結(jié)構(gòu)材料的制造方面做了大量工作,但是各種各樣的官能團與聚合物導熱性質(zhì)的關(guān)系仍沒有明確。本文使用分子動力學方法,通過原子質(zhì)量修飾簡化模型,探究了碳鏈聚合物單鏈的熱導率與多種等效取代基的關(guān)系。研究發(fā)現(xiàn),氫原子質(zhì)量修飾能顯著調(diào)控碳鏈聚合物單鏈的熱導率,隨著原子修飾質(zhì)量的增加,熱導率單調(diào)遞減。分析表明,氫原子質(zhì)量修飾會影響與其成鍵的碳原子的振動模式,越大的原子修飾質(zhì)量會越多地散射碳鏈中的低頻聲子,因而使碳鏈聚合物單鏈的熱導率顯著降低。本研究對理解聚合物熱導率調(diào)控與多種取代基之間的關(guān)系具有指導意義。
[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.
【作者單位】： 華中科技大學能源與動力工程學院;
【基金】：國家自然科學基金資助項目(No.51376069) 國家重點基礎(chǔ)研究發(fā)展計劃(No.2013CB228302)
【分類號】：O632
本文編號：2452224
[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.
【作者單位】： 華中科技大學能源與動力工程學院;
【基金】：國家自然科學基金資助項目(No.51376069) 國家重點基礎(chǔ)研究發(fā)展計劃(No.2013CB228302)
【分類號】：O632
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