The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions

Jonathan Tennyson; Sebastian Mohr; M. Hanicinec; Anna Dzarasova; Carrick Smith; Sarah Waddington; Bingqing Liu; Luís L. Alves; Klaus Bartschat; Annemie Bogaerts; Sebastian U. Engelmann; Timo Gans; Andrew R. Gibson; Satoshi Hamaguchi; Kathryn R. Hamilton; Christian Hill; Deborah O’Connell; Shahid Rauf; Kevin van ’t Veer; Oleg Zatsarinny

doi:10.1088/1361-6595/ac907e

The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions

Jonathan Tennyson^*, Sebastian Mohr, M. Hanicinec, Anna Dzarasova, Carrick Smith, Sarah Waddington, Bingqing Liu, Luís L. Alves, Klaus Bartschat, Annemie Bogaerts, Sebastian U. Engelmann, Timo Gans, Andrew R. Gibson, Satoshi Hamaguchi, Kathryn R. Hamilton, Christian Hill, Deborah O’Connell, Shahid Rauf, Kevin van ’t Veer, Oleg Zatsarinny

^*Corresponding author for this work

Physics

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	095020
Journal	Plasma Sources Science and Technology
Volume	31
Issue number	9
DOIs	https://doi.org/10.1088/1361-6595/ac907e
Publication status	Published - 9 Dec 2022

Bibliographical note

Publisher Copyright:
© 2022 The Author(s). Published by IOP Publishing Ltd.

Keywords

atomic and molecular data
chemistries
low temperature plasmas
plasma models

Access to Document

10.1088/1361-6595/ac907eLicence: CC BY

Cite this

Tennyson, J., Mohr, S., Hanicinec, M., Dzarasova, A., Smith, C., Waddington, S., Liu, B., Alves, L. L., Bartschat, K., Bogaerts, A., Engelmann, S. U., Gans, T., Gibson, A. R., Hamaguchi, S., Hamilton, K. R., Hill, C., O’Connell, D., Rauf, S., van ’t Veer, K., & Zatsarinny, O. (2022). The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions. Plasma Sources Science and Technology, 31(9), Article 095020. https://doi.org/10.1088/1361-6595/ac907e

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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.",

keywords = "atomic and molecular data, chemistries, low temperature plasmas, plasma models",

author = "Jonathan Tennyson and Sebastian Mohr and M. Hanicinec and Anna Dzarasova and Carrick Smith and Sarah Waddington and Bingqing Liu and Alves, {Lu{\'i}s L.} and Klaus Bartschat and Annemie Bogaerts and Engelmann, {Sebastian U.} and Timo Gans and Gibson, {Andrew R.} and Satoshi Hamaguchi and Hamilton, {Kathryn R.} and Christian Hill and Deborah O{\textquoteright}Connell and Shahid Rauf and {van {\textquoteright}t Veer}, Kevin and Oleg Zatsarinny",

note = "Publisher Copyright: {\textcopyright} 2022 The Author(s). Published by IOP Publishing Ltd.",

year = "2022",

month = dec,

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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 2022, 'The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions', Plasma Sources Science and Technology, vol. 31, no. 9, 095020. https://doi.org/10.1088/1361-6595/ac907e

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AU - Smith, Carrick

AU - Waddington, Sarah

AU - Liu, Bingqing

AU - Alves, Luís L.

AU - Bartschat, Klaus

AU - Bogaerts, Annemie

AU - Engelmann, Sebastian U.

AU - Gans, Timo

AU - Gibson, Andrew R.

AU - Hamaguchi, Satoshi

AU - Hamilton, Kathryn R.

AU - Hill, Christian

AU - O’Connell, Deborah

AU - Rauf, Shahid

AU - van ’t Veer, Kevin

AU - Zatsarinny, Oleg

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AB - 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.

KW - atomic and molecular data

KW - chemistries

KW - low temperature plasmas

KW - plasma models

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JO - Plasma Sources Science and Technology

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