Computational Modeling

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.


Related research lines




Simulation and modelling

Materials for Energy

CO2 utilization

Available equipment

Equipment Description Features Main Applications  
Computing unit Control node: Model: Dell PowerEdge 1750 CPU: Double Xeon 3.06 GHz RAM: 2 Gb ECC-DDR 2 Switches Gigabit Computing nodes: Number of units: 34 Model: Dell PowerEdge 750 CPU: Pentium 4 – Prescott 2.8 GHz RAM: 1 Gb ECC-DDR UPS: 2 units of 5000 VA Safety back-up Physicochemical properties simulation