Combining swelling clays with certain types of polymers and plasticisers, to form sustainable coatings, results in a significant increase of barrier properties as well as flexibility and durability. A primary goal of this study project was to gain an understanding of the roles played by the clay, water and plasticiser in these systems and therefore achieve and control the highest possible barrier properties and suitable mechanical characteristics. To accomplish this, a realistic computer model of clay nanocomposites with various choices of multi component adsorbates (different types of polymers, plasticisers and water) was generated and simulated using a Molecular Dynamics mathematical approach. This methodology has provided a deeper understanding of the basis of the coating properties at atomic level.

Figure 1. Comparison of simulation output with literature data for the adsorption of water on Na + -Cloisite. The insets provide snapshots for the one- and two-layer hydrates.

Figure 2. Snapshot of the clay-starch- plasticiser-water system The project is a part of 'NewGenPak', a Marie Curie Initial Training Network (№ 290098).

The work was carried out by Nikita Siminel under the guidance and supervision of Professor Doug Cleaver, Professor Chris Breen, and Dr Francis Clegg.