The Computational Modelling laboratory is a permanent calculation infrastructure to provide support to MATGAS projects from a modeling perspective. Simulations performed in this lab help to obtain a deeper understanding of properties at nanoscale and/or for different applications. Examples of recent projects include hydrogen storage in carbon nanostructures, the design and understanding of the behavior of materials for CO2 capture and the behavior of selected ionic liquids.

These projects require extensive calculation capacity which in general is not adequately covered by the calculation equipment belonging to the groups who carry out the research. The MATGAS Simulation Laboratory provides high-performance calculation equipment to enable these projects to be carried out.