Journals

This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve this, molecular dynamics simulations are carried out, using ReaxFF reactive interaction potential. Simulations are carried out under a temperature ramp for determining all possible products. Using this methodology, reaction pathways of perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS) are identified.

Axel Richard

We present the latest updates of the flight simulator of ASDEX Upgrade (AUG), 'Fenix AUG'. Fenix AUG contains simplified models for both the plasma physics and the device operation. The updated version is split into three independent repositories and has been integrated into Docker containers for better management and deployment. The device models can now directly import their configuration from the AUG control system. Although the physics models can be fine tuned to each case, the default settings have been set up to run a large variety of experiments without the need of case-to-case adaptation. Together, the enhancements make Fenix AUG a versatile tool that can be applied to a wide range of applications 'out-of-the-box', such as: to compare simple physics models to the experiment, to assess new controllers within the framework of the existing ones, or, to verify that a planned discharge will follow expected trajectories and will not run into machine or safety limits. An example of each application is showcased to highlight some strengths and limitations of the simulator.

Pierre David