Multiscale simulations of excitation dynamics in molecular materials for sustainable energy applications
Non-equilibrium plasma sources are promising devices for the transformation of carbon dioxide into methane and other value-added chemicals.
Numerical simulation is an indispensable tool for the design and optimization of source concepts, but further progress mandates a professionalization that requires a blend of mathematical, physical and E-Science techniques.
We propose new numerical schemes for the transport fluxes in plasmas with excessive numbers of chemical components, and to develop new tools for the introspection and “chemical reduction” of the complex chemical models for such plasmas.
A major contemporary issue is the lack of reproducibility of results from plasma simulations. This is addressed by the application of modern web-based methods for the dissemination of tools and underlying data sets.
The project will result in a vendor-neutral infra-structure that will be made available to workers in plasma, combustion and chemical reactor science.
An important aspect is the adoption and further development of the “XSAMS” XML/Schema file format for atomic data and its promotion in the low-temperature plasma physics community. In-house testing and application will focus on microwave plasma systems for the production of “Solar Fuels” that are currently under development at the DIFFER institute and at Eindhoven University of Technology.