The goal of the project is to test, develop and implement computational methods to identify polymeric materials with desired barrier properties. This is important since the barrier properties affect the functionality of various products, e.g., the containers used to store foodstuffs and beverages.
The project is conducted in close collaboration between the computational modelling group at the University of Borås and Tetra Pak Packaging Solutions AB. This allow us to combine the expertise and computational soft-wares offered by the partners.
The permeation of molecules through a polymeric material depends on how much of the permeating substance that can enter the polymer and the mobility of the substance once it has entered the polymer. These properties are modelled on the atomic level using a combination of simulation methods, e.g., molecular dynamics and Monte-Carlo simulations. This allow us to understand the permeation on a detailed level although results are easily transferred to macroscopic level of relevance for practical applications. Another advantage of atomistic modelling of these systems is that the polymer can be modified to yeild a certain result and thus, the method can be used as a prognostics tool in the development of new materials.
It has been suggested that the method may also constitute a robust method to study permeation through various amorphous materials, i.e., other than polymers. This means that both the results of the present project and the method may be of interest to companies in many different fields, e.g., textile, packaging, food and pharmaceutical industries.
For more information about the project please contact Kim Bolton or Anders Börjesson
The project is partially financed by the Knowledge Foundation
