Computational models for clay minerals

Abstract

In the past decades, the production and the use of plastics in the world have been enormously increased, worsening the problem of the waste disposal. The search for renewable biodegradable materials to replace conventional oil-based plastics is a fast growing research area. In particular, within the packaging industry, the research are driven towards eco-friendly coating materials for paper or paperboard to provide barrier properties to it by reducing or eliminating the permeability of gases, water vapour and odours through the material. Novel biodegradable starch-plasticiser/clay nanocomposites is a real option for sustainable packaging. There is lack of fundamental understanding of such multicomponent nanocomposite, however. The aim of this work is to provide an insight into the interaction between polymers and clay by means of computer simulation techniques.