The 2021 release of the Quantemol Database (QDB)

Plasma processes are commonly used in a variety of industrial applications such as the manufacturing of semiconductors or the production of thin films. For a better understanding of the fundamental processes in plasmas as well as for the optimization of industrial applications, computational models are often used. These models require accurate and comprehensive data on the chemical reactions taking place in the plasma to accurately predict particle densities, fluxes, and energies which influence the desired plasma-surface interactions. The data are usually scattered across multiple publications and collecting the data for a specific gas mixture is a time-consuming process. To aid with the collection of data, several centralized databases have been developed. One is the Quantemol DateBase (QDB), which focuses on data for low temperature plasmas, but also contains data useful for fusion or combustion purposes.

The original release of QDB [1] comprised 904 species linked by 4099 reactions as well as 29 chemistry sets. Since then the number of species, reactions and chemistries has increased: currently QDB contains 1809 species, 17638 reactions and 38 pre-assembled chemistry sets. Furthermore, additional properties of species such as polarizability and thermodynamic quantities were added, as well as data on plasma-surface interactions such as sticking coefficient or reaction mechanisms for use surface models. Finally, tools for the easy retrieval of data and further usage of assembled sets were added. These include the semi-automatic generation of chemistry sets for specified feed gases, APIs to provide the data in formats compatible with common plasma simulation software as well as integrated computational models such as a Boltzmann-Solver and a global plasma model. These recent developments will be presented along with exemplar use cases. A major new release of the database is currently in preparation.

[1] J. Tennyson et al 2017 Plasma Sources Sci. Technol. 26 055014