Issue 35, 2024

Effect of the degree of polymerization, crystallinity and sulfonation on the thermal behaviour of PEEK: a molecular dynamics-based study

Abstract

The safe and efficient working of fuel cells depends on the thermal management of the heat generated during the electrochemical process. The aim of the article is to study the thermal transport phenomenon in polyether ether ketone (PEEK) using molecular dynamics (MD) based simulations. MD simulations were performed in conjunction with hybrid force fields. The effect of the degree of polymerization, crystallinity, sulfonation and the concentration of water on the thermal conductivity of PEEK was explored in this article. The Müller-Plathe algorithm was used to predict the thermal transport phenomenon in PEEK and S-PEEK. It was predicted from the simulations that the degree of polymerization and crystallinity significantly affect the thermal conductivity of PEEK, whereas the attachment of a sulfur group mitigates the thermal transport in S-PEEK. Addition of water molecules to PEEK and S-PEEK configurations leads to an enhancement in the thermal conductivity, and the effect is more prominent in S-PEEK configurations. The efficient thermal transport in the polymeric membranes of fuel cells helps in improving the working and lifecycle of the membranes.

Graphical abstract: Effect of the degree of polymerization, crystallinity and sulfonation on the thermal behaviour of PEEK: a molecular dynamics-based study

Article information

Article type
Paper
Submitted
03 Jun 2024
Accepted
15 Aug 2024
First published
15 Aug 2024

Phys. Chem. Chem. Phys., 2024,26, 23335-23347

Effect of the degree of polymerization, crystallinity and sulfonation on the thermal behaviour of PEEK: a molecular dynamics-based study

A. Mittal and A. Parashar, Phys. Chem. Chem. Phys., 2024, 26, 23335 DOI: 10.1039/D4CP02259A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements