In the research group PLASMANT we are studying plasma and plasma-surface interactions by means of computer modeling and experiments, for various applications, i.e., CO2 or N2 conversion into value-added chemicals, plasma medicine, microelectronics, nanotechnology and analytical chemistry. Furthermore, we also work on methodology development.
The research we perform on plasma-based CO2 conversion includes modelling the plasma chemistry (by 0D chemical kinetics modeling, focussing on the role of CO2 vibrational levels for better energy efficiency, as well as on mixtures of CO2 with CH4, H2O, H2 and N2), modelling various plasma reactors (i.e., dielectric barrier discharges (DBDs) and packed bed DBDs, microwave plasmas and gliding arc discharges) by 2D or 3D fluid models, to improve the design for energy-efficient CO2 conversion, modelling plasma-catalyst interaction (i.e., penetration of plasma species inside catalyst pores, and density functional theory (DFT) to study chemical reactions at the catalyst surface), as well as experiments in three types of plasma reactors: (packed bed) DBDs (in collaboration with the Laboratory for Adsorption and Catalysis), a reverse vortex flow gliding arc and an atmospheric pressure glow discharge with fast gas flow. Closely linked is the topic of nitrogen-fixation by plasma, where we model the plasma chemistry, focusing on an energy efficient process for activating the nitrogen molecules by vibrational excitation.
Our second large research topic is plasma medicine, focussing mainly on plasma for cancer treatment. We perform experiments with a plasma jet on various types of cancer cells, both by direct treatment and indirect treatment by plasma activated medium. These experiments are in collaboration with the groups PPES (S. Dewilde, Biomedical Sciences) and CORE (E. Smits, Oncology, Faculty of Medicine and Health Care). We also do computer simulations on the plasma chemistry inside the plasma jet, and its interaction with liquid medium, by 0D chemical kinetics models and 2D fluid models, as well as on the interaction of reactive plasma species with biomolecules, like DNA, proteins and phospholipids in the plasma membrane of cells, by means of molecular dynamics simulations or DFT-based methods, to better understand the underlying mechanisms of plasma medicine, in order to be able to improve the applications.
In the field of microelectronics and nanotechnology, we use a hybrid Monte Carlo – fluid model to describe the plasma chemistry and plasma-surface interactions in plasma reactors used for etching and film deposition, focussing nowadays mainly on cryogenic plasma etching. We also perform classical molecular dynamics simulations and DFT calculations for carbon nanotube growth, growth and properties of gold nanostructures and bimetallic nanoclusters, oxidation of silicon nanowires and nanostructured surfaces, and plasma etching of nanomaterials. In particular, we aim to understand at a fundamental level the mechanisms of these processes, again with the aim of improving their application.
For analytical chemistry applications, we developed a comprehensive model for a glow discharge in dc, rf and pulsed operation mode, as well as for laser ablation (focussing on laser-solid interaction, plume expansion and plasma formation, as well as the gas dynamics in laser ablation cells), but currently we are mainly focussing on inductively coupled plasma (ICP) sources, where we are developing a model for sample introduction into the ICP, including evaporation, ionisation and excitation.
Finally, we also work on methodology development. The focus of this research is to enable the simulation of long time scale processes at the atomic scale. Several algorithms have been developed and applied to (mostly) surface processes such as surface diffusion, catalytic decomposition reactions and the growth of nanomaterials.
Here, you can find some background information on gas discharge plasmas.