With potential thermal management applications, such as plastic heat exchangers and thermal interface materials, thermally conductive polymers have gained renewed interest in the past decade. Ultradrawn polyethylene fibers and films have been experimentally shown to have thermal conductivities at least two orders of magnitude of these in their amorphous counterparts. However, the theoretical molecular-level understanding of strain effects on the thermal transport in drawn semicrystalline polymers, such as polyethylene, especially the roles of different interlamellar chain topologies in the crystalline-amorphous interphase region, remains elusive. Using molecular dynamics simulations, we investigated the strain effects on the thermal conductivity and vibrational transport in a simplified sandwich semicrystalline structure. We found that the topology of the interlamellar chains determines the dependence of thermal conductivity on strains. Comparing thermal resistances at different regions in the interlamellar structure, thermal resistance at the amorphous region is not necessarily the highest; the interphase region with the transition from the crystalline to amorphous state can have a much higher resistance. We conducted the frequency domain analysis to obtain the heat flux spectrum in the crystalline-amorphous interphase region and found that the vibrational modes at intermediate and high frequencies can contribute more than these at relatively low frequencies to the total heat flux because of the complex interlamellar chain topologies (e.g., loop chains). Our work provides molecular-level understandings of the structural-property relationship in semicrystalline polymers with strains, which could assist the design and development of thermally conductive polymers for thermal management applications.
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14 December 2021
Research Article|
December 08 2021
Molecular dynamics simulation of thermal transport in semicrystalline polyethylene: Roles of strain and the crystalline-amorphous interphase region
Special Collection:
Engineering and Understanding of Thermal Conduction Materials
Jixiong He;
Jixiong He
1
Department of Mechanical and Aerospace Engineering, North Carolina State University
, Raleigh, North Carolina 27695, USA
Search for other works by this author on:
Jun Liu
Jun Liu
a)
1
Department of Mechanical and Aerospace Engineering, North Carolina State University
, Raleigh, North Carolina 27695, USA
2
Organic and Carbon Electronics Lab (ORaCEL), North Carolina State University
, Raleigh, North Carolina 27695, USA
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
1
Department of Mechanical and Aerospace Engineering, North Carolina State University
, Raleigh, North Carolina 27695, USA
2
Organic and Carbon Electronics Lab (ORaCEL), North Carolina State University
, Raleigh, North Carolina 27695, USA
a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the Special Topic on Engineering and Understanding of Thermal Conduction in Materials.
J. Appl. Phys. 130, 225101 (2021)
Article history
Received:
August 21 2021
Accepted:
November 18 2021
Citation
Jixiong He, Jun Liu; Molecular dynamics simulation of thermal transport in semicrystalline polyethylene: Roles of strain and the crystalline-amorphous interphase region. J. Appl. Phys. 14 December 2021; 130 (22): 225101. https://doi.org/10.1063/5.0067999
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