Issue 10, 2023

A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocomposites

Abstract

Poly(lactic acid), PLA, is an emerging bioplastic, considered a sustainable alternative to petroleum-derived, single-use plastics for packaging applications. This is of global significance, as this industry accounts for 38% of plastic consumption, with only one third of waste recycled. One approach to enhance the barrier performance of biodegradable PLA is via the addition of clay fillers, which are currently explored through trial-and-error experiments. Mathematical models fail to reliably predict potential improvements prior to synthesis, due to complex interfacial interactions between components. We outline atom-level molecular dynamics and Monte Carlo simulation techniques to generate polymer nanoclay composite systems and achieve highly accurate predictions of gas diffusion. We highlight statistical requirements which are historically not met in polymer/gas diffusion modelling and provide the first investigation into the relationship between penetrant diffusion and free volume in PLA composites. Widespread use of these predictive techniques can direct experimental research, towards developing superior sustainable packaging materials.

Graphical abstract: A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocomposites

Supplementary files

Article information

Article type
Paper
Submitted
04 apr 2023
Accepted
18 apr 2023
First published
24 apr 2023
This article is Open Access
Creative Commons BY license

Mater. Adv., 2023,4, 2281-2291

A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocomposites

J. C. Lightfoot, B. Castro-Dominguez, A. Buchard and S. C. Parker, Mater. Adv., 2023, 4, 2281 DOI: 10.1039/D3MA00158J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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