Supported by
Clay based Polymer Nanocomposites (CPN), is a class of materials with a wide range of applications in engineering and manufacturing. The improved performance of CPN compared to their pristine polymer matrixes is attributed to the specific chemistry/structure of their components and the interactions developed between them. Understanding how these factors affect their properties is important for the design of new materials for specific applications. In this respect, molecular simulation can be used in combination with laboratorybased research to optimize the behavior of CPN materials. This project aims to explore by means of atomistic and coarse grained modeling techniques, the factors resulting in the improved properties of CPN based on bio-polymers such as starch and chitosan. Our target is to investigate the effect of the clay particle presence in the adopted system morphology, swelling, diffusion and elastic properties. In addition, we will develop a set of tools for the computational modeling of CPN, facilitating the systematic exploration of the various nanoparticles-polymers combinations and contributing to the development
