Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2023 Jan 14;15(2):450.
doi: 10.3390/polym15020450.

Analysis of the Structure and the Thermal Conductivity of Semi-Crystalline Polyetheretherketone/Boron Nitride Sheet Composites Using All-Atom Molecular Dynamics Simulation

Yuna Oh  1   2 , Kwak Jin Bae  1 , Yonjig Kim  2 , Jaesang Yu  1
Affiliations

Analysis of the Structure and the Thermal Conductivity of Semi-Crystalline Polyetheretherketone/Boron Nitride Sheet Composites Using All-Atom Molecular Dynamics Simulation

Yuna Oh et al. Polymers (Basel). .

Abstract

Thermal transport simulations were performed to investigate the important factors affecting the thermal conductivity based on the structure of semi-crystalline polyetheretherketone (PEEK), and the addition of boron nitride (BN) sheets. The molecular-level structural analysis facilitated the prediction of the thermal conductivity of the optimal structure of PEEK reflecting the best parameter value of the length of amorphous chains, and the ratio of linkage conformations, such as loops, tails, and bridges. It was found that the long heat transfer paths of polymer chains were induced by the addition of BN sheets, which led to the improvement of the thermal conductivities of the PEEK/BN composites. In addition, the convergence of the thermal conductivities of the PEEK/BN composites in relation to BN sheet size was verified by the disconnection of the heat transfer path due to aggregation of the BN sheets.

Keywords: boron nitride sheet; polymer composite; semi-crystalline polyetheretherketone; thermal conductivity.

PubMed Disclaimer

Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Structure and density of a semi-crystalline PEEK in the periodic boundary condition.
Figure 2
Figure 2
Temperature gradient of a semi-crystalline PEEK model during RNEMD simulation.
Figure 3
Figure 3
Thermal transport according to the length of the amorphous chains in semi-crystalline PEEK: (a) thermal conductivities, (b) radius of gyration, and (c) radius of gyration on the bulk polymer.
Figure 4
Figure 4
Thermal transport according to the ratio of loop and tail conformations: (a) thermal conductivities, (b) radius of gyration, (c) radius of gyration on the bulk polymer, and (d) thermal conductivities of interphase.
Figure 5
Figure 5
Thermal transport according to the content of bridge conformation: (a) thermal conductivities, (b) radius of gyration, and (c) radius of gyration on bulk polymer.
Figure 6
Figure 6
Thermal transport according to the content of boron nitride sheets in PEEK/BN composites: (a) thermal conductivities, (b) PDOS of composites, (c) radius of gyration, and (d) radius of gyration on the bulk polymer.
Figure 7
Figure 7
Thermal transport according to the lateral length of square BN sheets in the PEEK/BN composites: (a) thermal conductivities, (b) radius of gyration, (c) radius of gyration on the bulk polymer, and (d) PDOS of composites.
Figure 8
Figure 8
Equilibrium structure according to the lateral length of square BN sheets in PEEK/BN composites: (a) 20 Å (well-dispersed BN sheets), (b) 30 Å, (c) 45 Å, and (d) 50 Å (aggregated BN sheets as shown in the dotted red circle).
See this image and copyright information in PMC

References

    1. Ning N., Wang M., Zhou G., Qiu Y., Wei Y. Effect of polymer nanoparticle morphology on fracture toughness enhancement of carbon fiber reinforced epoxy composites. Compos. B Eng. 2022;234:109749. doi: 10.1016/j.compositesb.2022.109749. - DOI
    1. Ramakrishna S., Mayer J., Wintermantel E., Leong K.W. Biomedical applications of polymer-composite materials: A review. Compos. Sci. Technol. 2001;61:1189–1224. doi: 10.1016/S0266-3538(00)00241-4. - DOI
    1. Wang J., Zhao Z., Weng Q., Wan X. Insights on polymeric materials for the optimization of high-capacity anodes. Compos. B Eng. 2022;243:110131. doi: 10.1016/j.compositesb.2022.110131. - DOI
    1. Tabkhpaz M., Shajari S., Mahmoodi M., Park D.Y., Suresh H., Park S.S. Thermal conductivity of carbon nanotube and hexagonal boron nitride polymer composites. Compos. B Eng. 2016;100:19–30. doi: 10.1016/j.compositesb.2016.06.036. - DOI
    1. Dusunceli N., Colak O.U. Modelling effects of degree of crystallinity on mechanical behavior of semicrystalline polymers. Int. J. Plast. 2008;24:1224–1242. doi: 10.1016/j.ijplas.2007.09.003. - DOI

LinkOut - more resources