The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions. (1st September 2022)

• Record Type: Journal Article
• Authors: Tennyson, Jonathan; Mohr, Sebastian; Hanicinec, M; Dzarasova, Anna; Smith, Carrick; Waddington, Sarah; Liu, Bingqing; Alves, Luís L; Bartschat, Klaus; Bogaerts, Annemie; Engelmann, Sebastian U; Gans, Timo; Gibson, Andrew R; Hamaguchi, Satoshi; Hamilton, Kathryn R; Hill, Christian; O'Connell, Deborah; Rauf, Shahid; van 't Veer, Kevin; Zatsarinny, Oleg
• Is Part Of: Plasma sources science & technology. Volume 31:Number 9(2022)
• Publication Date: 2022-09-01
• Subjects: atomic and molecular data -- chemistries -- plasma models -- low temperature plasmas; Plasma (Ionized gases) -- Periodicals; 530.44
• DOI: 10.1088/1361-6595/ac907e
• Languages: English
• ISSNs: 0963-0252

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 O2, Ar/NF3, Ar/NF3 /O2, and He/H2 O/O2 chemistries, and plans for the future are presented.