A comparative study of oxygen diffusion in PET and PEF using molecular modelling: Computational Insights into the Mechanism for Gas Transport in Bulk Polymer Systems

Research output: Contribution to journalArticlepeer-review

Abstract

Bio-derived polyethylene furanoate (PEF) has recently gained attention as a sustainable alternative to polyethylene terephthalate (PET), amidst environmental concerns over fossil fuel depletion. Herein, we outline a computational approach to investigate the tenfold difference in barrier properties between the two materials, using a statistically robust methodology to predict diffusion coefficients from molecular dynamics simulation. Oxygen diffusion was predicted to a high level of accuracy, at 3.24 × 10–8 and 2.88 × 10–9 cm2 s–1 for PET and PEF, respectively (Dexperimental = 1.16 × 10–8 and 1.04 × 10–9 cm2 s–1). Simulations quantifiably demonstrated the contributions of ring-flipping chain dynamics on oxygen diffusion, and novel Monte Carlo techniques revealed atomistic insights into the mechanism by which this occurs. Areas of accessible volume within the polymer matrix were seen to converge to facilitate lateral oxygen displacement. Infrequent convergences in PEF, due to subdued polymer chain dynamics and higher system density, accounted for the slower oxygen diffusion relative to PET.
Original languageEnglish
Pages (from-to)498-510
Number of pages13
JournalMacromolecules
Volume55
Issue number2
Early online date1 Dec 2021
DOIs
Publication statusPublished - 25 Jan 2022

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

Fingerprint

Dive into the research topics of 'A comparative study of oxygen diffusion in PET and PEF using molecular modelling: Computational Insights into the Mechanism for Gas Transport in Bulk Polymer Systems'. Together they form a unique fingerprint.

Cite this