The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions
Jonathan Tennyson, Sebastian Mohr, Martin Haničinec, Anna Dzarasova, Carrick Smith, Sarah Waddington, Bingqing Liu, L. L. Alves, Klaus Bartschat, Annemie Bogaerts, Sebastian Engelmann, Timo Gans, Andrew Gibson, Satoshi Hamaguchi, Kathryn R. Hamilton, C. Hill, Deborah O’Connell, Shahid Rauf, Kevin van ’t Veer, Oleg Zatsarinny
Abstract
Abstract The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O 2 , Ar/NF 3 , Ar/NF 3 /O 2 , and He/H 2 O/O 2 chemistries, and plans for the future are presented.