Thermal Conduction and Phonon Transport in Folded Polyethylene Chains
Thermal Conduction and Phonon Transport in Folded Polyethylene Chains
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DOI：
10.1021/acs.macromol.2c01954
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发表时间：
2023-01
期刊：
影响因子：
5.5
通讯作者：
Shibananda Das;M. Muthukumar
中科院分区：
文献类型：
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作者：
Shibananda Das;M. Muthukumar
利用理论和模拟，我们研究了声子及其在半结晶聚乙烯中的热能输运作用。考虑到交替堆叠的层状和非晶区，并标记一个聚乙烯链交织在两个非晶区和一个片层，我们已经探讨了在其半结晶态的聚乙烯的热导率的潜在机制。我们报告说，发夹状的折叠在晶体-非晶界面显着散射声子，只允许不到一半的声子通过聚乙烯骨架传输。在考虑界面声子传播和散射的情况下，计算了半结晶聚乙烯的热导率。我们已经推导出一个设计原则，以控制半结晶聚乙烯的导热性的层状厚度和折叠的数量，每个链在结晶-无定形界面。
Using theory and simulations, we have investigated the phonons and their role in thermal energy transport in semicrystalline polyethylenes. Considering alternating stacks of lamellae and amorphous regions, and labeling one polyethylene chain interwoven among two amorphous regions and one lamella, we have explored the underlying mechanism of thermal conductivity of polyethylene in its semicrystalline state. We report that hairpin-like folds at the crystalline–amorphous interface significantly scatter phonons, allowing only less than half of the phonons to transmit through polyethylene backbone. Monitoring the phonon propagation and scattering at the interfaces, we have computed thermal conductivity of semicrystalline polyethylene. We have derived a design principle to control thermal conductivity of semicrystalline polyethylene in terms of lamellar thickness and the number of folds per chain at the crystalline–amorphous interface.