Knowledge graph approach to combustion chemistry and interoperability

In this paper, we demonstrate through examples how the concept of a Semantic Web based knowledge graph can be used to integrate combustion modeling into cross-disciplinary applications and in particular how inconsistency issues in chemical mechanisms can be addressed. We discuss the advantages of li...

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Main Authors: Farazi, Feroz, Salamanca, Maurin, Mosbach, Sebastian, Akroyd, Jethro, Eibeck, Andreas, Aditya, Leonardus Kevin, Chadzynski, Arkadiusz, Pan, Kang, Zhou, Xiaochi, Zhang, Shaocong, Lim, Mei Qi, Kraft, Markus
Other Authors: School of Chemical and Biomedical Engineering
Format: Article
Language:English
Published: 2021
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Online Access:https://hdl.handle.net/10356/148878
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1488782023-12-29T06:48:34Z Knowledge graph approach to combustion chemistry and interoperability Farazi, Feroz Salamanca, Maurin Mosbach, Sebastian Akroyd, Jethro Eibeck, Andreas Aditya, Leonardus Kevin Chadzynski, Arkadiusz Pan, Kang Zhou, Xiaochi Zhang, Shaocong Lim, Mei Qi Kraft, Markus School of Chemical and Biomedical Engineering Cambridge Centre for Advanced Research and Education in Singapore (CARES) Engineering::Chemical engineering Redox Reactions Kinetic Modeling In this paper, we demonstrate through examples how the concept of a Semantic Web based knowledge graph can be used to integrate combustion modeling into cross-disciplinary applications and in particular how inconsistency issues in chemical mechanisms can be addressed. We discuss the advantages of linked data that form the essence of a knowledge graph and how we implement this in a number of interconnected ontologies, specifically in the context of combustion chemistry. Central to this is OntoKin, an ontology we have developed for capturing both the content and the semantics of chemical kinetic reaction mechanisms. OntoKin is used to represent the example mechanisms from the literature in a knowledge graph, which itself is part of the existing, more general knowledge graph and ecosystem of autonomous software agents that are acting on it. We describe a web interface, which allows users to interact with the system, upload and compare the existing mechanisms, and query species and reactions across the knowledge graph. The utility of the knowledge-graph approach is demonstrated for two use-cases: querying across multiple mechanisms from the literature and modeling the atmospheric dispersion of pollutants emitted by ships. As part of the query use-case, our ontological tools are applied to identify variations in the rate of a hydrogen abstraction reaction from methane as represented by 10 different mechanisms. National Research Foundation (NRF) Published version This work was partly funded by the National Research Foundation (NRF), Prime Minister’s Office, Singapore, under its Campus for Research Excellence and Technological Enterprise (CREATE) program, and by the European Union Horizon 2020 Research and Innovation Program under grant agreement 646121. Markus Kraft gratefully acknowledges the support of the Alexander von Humboldt foundation. The authors are grateful to EPSRC (grant number: EP/R029369/ 1) and ARCHER for financial and computational support as a part of their funding to the UK Consortium on Turbulent Reacting Flows (www.ukctrf.com) (https://doi.org/10.17863/ CAM.54397). 2021-06-24T09:30:42Z 2021-06-24T09:30:42Z 2020 Journal Article Farazi, F., Salamanca, M., Mosbach, S., Akroyd, J., Eibeck, A., Aditya, L. K., Chadzynski, A., Pan, K., Zhou, X., Zhang, S., Lim, M. Q. & Kraft, M. (2020). Knowledge graph approach to combustion chemistry and interoperability. ACS Omega, 5(29), 18342-18348. https://dx.doi.org/10.1021/acsomega.0c02055 2470-1343 0000-0002-6786-7309 0000-0001-6584-9097 0000-0001-7018-9433 0000-0002-2143-8656 0000-0002-4293-8924 https://hdl.handle.net/10356/148878 10.1021/acsomega.0c02055 32743209 2-s2.0-85088864427 29 5 18342 18348 en ACS Omega © 2020 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Chemical engineering
Redox Reactions
Kinetic Modeling
spellingShingle Engineering::Chemical engineering
Redox Reactions
Kinetic Modeling
Farazi, Feroz
Salamanca, Maurin
Mosbach, Sebastian
Akroyd, Jethro
Eibeck, Andreas
Aditya, Leonardus Kevin
Chadzynski, Arkadiusz
Pan, Kang
Zhou, Xiaochi
Zhang, Shaocong
Lim, Mei Qi
Kraft, Markus
Knowledge graph approach to combustion chemistry and interoperability
description In this paper, we demonstrate through examples how the concept of a Semantic Web based knowledge graph can be used to integrate combustion modeling into cross-disciplinary applications and in particular how inconsistency issues in chemical mechanisms can be addressed. We discuss the advantages of linked data that form the essence of a knowledge graph and how we implement this in a number of interconnected ontologies, specifically in the context of combustion chemistry. Central to this is OntoKin, an ontology we have developed for capturing both the content and the semantics of chemical kinetic reaction mechanisms. OntoKin is used to represent the example mechanisms from the literature in a knowledge graph, which itself is part of the existing, more general knowledge graph and ecosystem of autonomous software agents that are acting on it. We describe a web interface, which allows users to interact with the system, upload and compare the existing mechanisms, and query species and reactions across the knowledge graph. The utility of the knowledge-graph approach is demonstrated for two use-cases: querying across multiple mechanisms from the literature and modeling the atmospheric dispersion of pollutants emitted by ships. As part of the query use-case, our ontological tools are applied to identify variations in the rate of a hydrogen abstraction reaction from methane as represented by 10 different mechanisms.
author2 School of Chemical and Biomedical Engineering
author_facet School of Chemical and Biomedical Engineering
Farazi, Feroz
Salamanca, Maurin
Mosbach, Sebastian
Akroyd, Jethro
Eibeck, Andreas
Aditya, Leonardus Kevin
Chadzynski, Arkadiusz
Pan, Kang
Zhou, Xiaochi
Zhang, Shaocong
Lim, Mei Qi
Kraft, Markus
format Article
author Farazi, Feroz
Salamanca, Maurin
Mosbach, Sebastian
Akroyd, Jethro
Eibeck, Andreas
Aditya, Leonardus Kevin
Chadzynski, Arkadiusz
Pan, Kang
Zhou, Xiaochi
Zhang, Shaocong
Lim, Mei Qi
Kraft, Markus
author_sort Farazi, Feroz
title Knowledge graph approach to combustion chemistry and interoperability
title_short Knowledge graph approach to combustion chemistry and interoperability
title_full Knowledge graph approach to combustion chemistry and interoperability
title_fullStr Knowledge graph approach to combustion chemistry and interoperability
title_full_unstemmed Knowledge graph approach to combustion chemistry and interoperability
title_sort knowledge graph approach to combustion chemistry and interoperability
publishDate 2021
url https://hdl.handle.net/10356/148878
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