Reduced chemistries with the Quantemol database (QDB)

Adetokunbo AYILARAN; Martin HANICINEC; Sebastian MOHR; Jonathan TENNYSON

doi:10.1088/2058-6272/ab00a1

Plasma Science and Technology > 2019 > 21(6): 64006-064006. > DOI: 10.1088/2058-6272/ab00a1

Adetokunbo AYILARAN, Martin HANICINEC, Sebastian MOHR, Jonathan TENNYSON. Reduced chemistries with the Quantemol database (QDB)[J]. Plasma Science and Technology, 2019, 21(6): 64006-064006. DOI: 10.1088/2058-6272/ab00a1

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Reduced chemistries with the Quantemol database (QDB)

¹ Quantemol Ltd, 320 City Rd, London EC1V 2NZ, United Kingdom
² Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom

Funds: This project received funding from the Electronic Component Systems for European Leadership Joint Undertaking under the Powerbase project, grant agreement No 662133.

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Received Date: November 02, 2018

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Abstract

Abstract

Typical feed gas mixtures used in technological and other plasmas may give rise to reaction networks involving several hundred reactions. Such chemistries are often too large to be used in full reactor simulations and it is therefore desirable to construct reduced chemistry networks which mimic as closely as possible the behavior of the full chemistry but employ far fewer individual reactions and species. Constructed chemistries are available from the Quantemol database (QDB) and two approaches to constructing reduced chemistry from these chemistries based on (a) physical intuition and (b) sensitivity analysis of dominant reaction pathways, are explored. In doing this it is necessary to consider different pressure and power regimes. Reduced chemistry sets are presented for CF₄/O₂/N₂/H₂, for which 396 reactions and 52 species are reduced to 71 reactions and 26 species, and for pure O₂, for which 45 reactions and 10 species are reduced to 34 reactions.
- plasma chemistries,
- quantemol database,
- chemical reactions,
- chemistry reduction,
- stoichiometry

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References (35)

References

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Reduced chemistries with the Quantemol database (QDB)