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

Jasmine Lightfoot, Bernardo Castro Dominguez, Antoine Buchard, Steve C. Parker

Research output: Contribution to journalArticlepeer-review

1 Citation (SciVal)


Poly(lactic acid), PLA, is an emerging bioplastic, considered a sustainable alternative to petroleumderived, 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
Original languageEnglish
Pages (from-to)2281-2291
Number of pages11
JournalMaterials Advances
Issue number10
Early online date24 Apr 2023
Publication statusPublished - 21 May 2023

Bibliographical note

Funding Information:
This research made use of the Balena High Performance Computing (HPC) Service at the University of Bath and the ARCHER UK National Supercomputing Service via our membership of the UK HEC Materials Chemistry Consortium (MCC; EPSRC EP/L000202, EP/R029431, EP/T022213). The authors thank the UK EPSRC (EP/L016354/1, studentship to J. C. L., CDT in Sustainable Chemical Technologies, and EP/V051083/1, grant to Manufacturing in Hospital: BioMed 4.0) and the Royal Society (UF/160021 and URF\R\221027 fellowship to A. B.) for research funding.


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