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Molecular- and macroscale computational studies of molecular permeation through polymer nanocomposites

The goal of this project is to use computational methods to study the permeation of molecules through polymer nanocomposites containing carbonaceous or clay additives.

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Composites of plastics and nanomaterials have shown a great improvement in material properties compared to the plastic itself. It is for example found that plate-like nanomaterials decrease the permeation of oxygen.

Atomistic simulations have the great advantage that the movements of atoms and molecules can be studied in detail, and both microscale and macroscale properties can be calculated. In a computer model it is easy to make changes in the atomistic composition of the simulated material, and hence predictions can be made on properties of new materials. The properties found from an atomistic simulation can in turn be used as input for simulations at a larger length scale (e.g. finite element methods). The combination of methods of different scales is called multiscale modelling, which is a powerful tool in material design. The inventors of this method were honoured by the Nobel Prize in Chemistry 2013.

In this project mainly Molecular Dynamics and Monte Carlo simulation methods are used to calculate the coefficients of diffusion, solubility and permeability of small molecules through composite materials. This information will be used as input to finite element methods calculations.

This project is partially funded by the Knowledge foundation (KK-stiftelsen).