Research topics

So far, more than 300 different molecules have been identified in the interstellar space, ranging from H2 to complex organic molecules such as ethanolamine. In the extreme conditions of the interstellar space, gas phase reactions alone cannot explain their occurrence, and ice-covered dust particles are believed to play a crucial rol in their formation. At present, however, very little is known about the precise mechanisms of the interaction between the interstellar gas and the icy dust particles, and how these ice surfaces could "catalyse" the required chemical reactions. 

At MOSAIC, we address these interactions employing state-of-the-art computational techniques, including classical molecular dynamics, DFT and enhanced sampling tools. Codes that we employ include LAMMPS, Gaussian, VASP, Cp2k and PLUMED. The overarching goal is to better understand how solid particles in space catalyse the formation of molecules, and how this translates to the chemical evolution of our universe. To this end, we collaborate with experts in the field to assess the importance of these interactions on the resulting gas phase abundances and to enable accurate benchmarking against experimental data. At present, we focus on studying how charge (i.e., the non-neutrality of either species or dust particles) may affect binding energies or chemical reaction pathways. 

Nanomaterials are of critical importance in today's society, essential for basically all electronic devices as well as for e.g. catalysis in chemical industry. At MOSAIC, we study both the formation of such nanomaterials (e.g., carbon nanotubes, CNT), as well as their application in materials science (e.g., TiO2 as a catalyst). Also in this topic, we make use of a variety of computation techniques, including classical molecular dynamics and density functional theory calculations.