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Modelling Clay Polymer Nanocomposites

In collaboration with Professor Chris Breen and colleagues, we have been using molecular-resolution simulations of clay galleries to investigate detailed structural behaviours that underpin coating treatments used for food packaging applications. Here, we are using simulations performed with the STFC Daresbury parallel MD package DL_POLY to probe fine detail that is inaccessible to experiment and feeding the findings into a broad experimental and industrial network supported by the FP7 NewGenPak consortium.

By studying the behaviour of systems such as sodium montmorillonite, we are using simulation to try to establish how starch and polyethylene glycol plasticiser interact and combine together with water and counter-ions on a molecular level. By elucidating the key structures formed and the ratios at which key adsorbants are present in the clay gallery, we are gaining fundamental understanding of why some clay-based coatings make it possible for highly sustainable paper-based packaging materials to achieve water vapour transmission rates that are competitive with those of oil-derived plastics.

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