Holmes, T.D., Rothman, R.H. and Zimmerman, W.B. orcid.org/0000-0001-7123-737X (2021) Graph theory applied to plasma chemical reaction engineering. Plasma Chemistry and Plasma Processing, 41 (2). pp. 531-557. ISSN 0272-4324
Abstract
This work explores the following applications of graph theory to plasma chemical reaction engineering: assembly of a weighted directional graph with the key addition of reaction nodes, from a published set of reaction data for air; graph visualisation for probing the reaction network for potentially useful or problematic reaction pathways; running Dijkstra’s algorithm between all species nodes; further analysis of the graph for useful engineering information such as which conditions, reactions, or species could be enhanced or supressed to favour particular outcomes, e.g. targeted chemical formation. The use of reaction-nodes combined with derived parameters allowed large amounts of key information regarding the plasma chemical reaction network to be assessed simultaneously using a leading open source graph visualisation software (Gephi). A connectivity matrix of Dijkstra’s algorithm between each two species gave a measure of the relative potential of species to be created and destroyed under specific conditions. Further investigation into using the graph for key reaction engineering information led to the development of a graph analysis algorithm to quantify demand for conditions for targeted chemical formation: Optimal Condition Approaching via Reaction-In-Network Analysis (OCARINA). Predictions given by running OCARINA display significant similarities to a well-known electric field strength regime for optimal ozone production in air. Time dependent 0D simulations also showed preferential formation for O· and O3 using the respective conditions generated by the algorithm. These applications of graph theory to plasma chemical reaction engineering show potential in identifying promising simulations and experiments to devote resources.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © The Author(s) 2021. Open Access: This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. |
Keywords: | Graph theory; Reaction engineering; Chemical engineering; Plasma chemistry; Optimization |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Chemical and Biological Engineering (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/N024672/1 ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/R000409/1 Engineering and Physical Sciences Research Council EP/S031421/1 ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/I027858/1 ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/J018112/1 ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/S031421/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 08 Mar 2021 13:27 |
Last Modified: | 08 Mar 2021 13:27 |
Status: | Published |
Publisher: | Springer Science and Business Media LLC |
Refereed: | Yes |
Identification Number: | 10.1007/s11090-021-10152-z |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:170931 |
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