Thermal Transport in Polyethylene: The Effect of Force Fields and Crystallinity

In this article, we study the local structure and heat transfer properties (thermal conductivity and interfacial conductance) in model semi-crystalline polyethylene (PE) by non-equilibrium molecular dynamics. We compare three different force fields with different levels of detail (all-atom, all-atom...

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Published inMacromolecules Vol. 54; no. 13; pp. 6563 - 6574
Main Authors Sæther, Sandra, Falck, Merete, Zhang, Zhiliang, Lervik, Anders, He, Jianying
Format Journal Article
LanguageEnglish
Published American Chemical Society 13.07.2021
Subjects
crystal structure
heat transfer
molecular dynamics
polyethylene
thermal conductivity
Online AccessGet full text
ISSN0024-9297
1520-5835
1520-5835
DOI10.1021/acs.macromol.1c00633

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Abstract In this article, we study the local structure and heat transfer properties (thermal conductivity and interfacial conductance) in model semi-crystalline polyethylene (PE) by non-equilibrium molecular dynamics. We compare three different force fields with different levels of detail (all-atom, all-atom with constraints, and united-atom) and find that the structure of the model PE is significantly influenced by the choice of force field. The united-atom force field results in a reduced overall crystallinity and an over-idealized organization of the polymer chains, compared to the all-atom force fields. We find that thermal transport properties are not greatly influenced when structural effects are taken into consideration, and our results suggest that united-atom models can be used to study heat transfer properties of model PE, with decreased computational cost.
AbstractList In this article, we study the local structure and heat transfer properties (thermal conductivity and interfacial conductance) in model semi-crystalline polyethylene (PE) by non-equilibrium molecular dynamics. We compare three different force fields with different levels of detail (all-atom, all-atom with constraints, and united-atom) and find that the structure of the model PE is significantly influenced by the choice of force field. The united-atom force field results in a reduced overall crystallinity and an over-idealized organization of the polymer chains, compared to the all-atom force fields. We find that thermal transport properties are not greatly influenced when structural effects are taken into consideration, and our results suggest that united-atom models can be used to study heat transfer properties of model PE, with decreased computational cost.
Author Zhang, Zhiliang
Sæther, Sandra
Falck, Merete
He, Jianying
Lervik, Anders
AuthorAffiliation Department of Chemistry
Department of Structural Engineering
Norwegian University of Science and Technology (NTNU)
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  fullname: He, Jianying
  email: jianying.he@ntnu.no
  organization: Norwegian University of Science and Technology (NTNU)
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SubjectTerms crystal structure
heat transfer
molecular dynamics
polyethylene
thermal conductivity
Title Thermal Transport in Polyethylene: The Effect of Force Fields and Crystallinity
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