The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions
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Mohr, Sebastian
Hanicinec, M
Dzarasova, Anna
Smith, Carrick
Waddington, Sarah
Liu, Bingqing
Alves, Luis L
Bartschat, Klaus
Bogaerts, Annemie
Engelmann, Sebastian U
Gans, Timo
Gibson, Andrew R
Hamaguchi, Satoshi
Hamilton, Kathryn R
et al.
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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/H2O/O2 chemistries, and plans for the future are presented.
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Plasma Sources Science and Technology
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31
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9
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© 2022 The Author(s). Published by IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
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Plasma physics; fusion plasmas; electrical discharges
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Physical Sciences
Physics, Fluids & Plasmas
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atomic and molecular data
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Tennyson, J; Mohr, S; Hanicinec, M; Dzarasova, A; Smith, C; Waddington, S; Liu, B; Alves, LL; Bartschat, K; Bogaerts, A; Engelmann, SU; Gans, T; Gibson, AR; Hamaguchi, S; Hamilton, KR; Hill, C; O'Connell, D; Rauf, S; van 't Veer, K; Zatsarinny, O, The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions, Plasma Sources Science and Technology, 2022, 31 (9), pp. 095020