• AO-5-18342-18348

Knowledge Graph Approach to Combustion Chemistry and Interoperability

Authors: Feroz Farazi, Maurin Salamanca, Sebastian Mosbach, Jethro Akroyd, Andreas Eibeck, Leonardus Kevin Aditya, Arkadiusz Chadzynski, Kang Pan, Xiaochi Zhou, Shaocong Zhang, Mei Qi Lim, and Markus Kraft*

Reference: ACS Omega 5(29), 18342-18348, (2020)

  • A Semantic Web-based knowledge-graph is built to link mechanisms, species and quantum calculations.
  • A web-interface is developed to enable interaction with the knowledge-graph.
  • Mechanisms can be uploaded, and species and reactions can be compared.
  • Interoperability of models and data is demonstrated through a cross-domain application.

Graphical abstract 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.

Access options

Associated Themes:
  Theme icon Theme icon Theme icon

*Corresponding author:
Telephone: +44 (0)1223 762784 (Dept) 769010 (CHU)
Address: Department of Chemical Engineering and Biotechnology
University of Cambridge
West Cambridge Site
Philippa Fawcett Drive
Cambridge CB3 0AS
United Kingdom
Website: Personal Homepage