Authors: Jiaru Bai, Rory M Geeson, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Eric J. Bringley, and Markus Kraft

• An ontology for representing certain types of combustion experiments is created.
• Autonomous agents for sensitivity analysis and mechanism calibration are developed.
• Interactions between the agents and the knowledge-graph are managed by a coordination agent.
• A PODE₃ mechanism is calibrated against ignition delay time and laminar flame speed.
• The proposed knowledge-graph approach outperforms manual calibration substantially.

In this paper, we develop a knowledge graph-based framework for the automated calibration of combustion reaction mechanisms and demonstrate its effectiveness on a case study of poly(oxymethylene)dimethyl ether (PODE_n, where n = 3) oxidation. We develop an ontological representation for combustion experiments, OntoChemExp, that allows for the semantic enrichment of experiments within the J-Park Simulator (JPS, theworldavatar.com), an existing cross-domain knowledge graph. OntoChemExp is fully capable of supporting experimental results in the Process Informatics Model (PrIMe) database. Following this, a set of software agents are developed to perform experimental result retrieval, sensitivity analysis, and calibration tasks. The sensitivity analysis agent is used for both generic sensitivity analyses and reaction selection for subsequent calibration. The calibration process is performed as a sampling task, followed by an optimization task. The agents are designed for use with generic models but are demonstrated with ignition delay time and laminar flame speed simulations. We find that calibration times are reduced, while accuracy is increased compared to manual calibration, achieving a 79% decrease in the objective function value, as defined in this study. Further, we demonstrate how this workflow is implemented as an extension of the JPS.

• This paper draws from preprint 262: Automated calibration of a poly(oxymethylene) dimethyl ether oxidation mechanism using knowledge-graph technology
• Access the article at the publisher: DOI: 10.1021/acs.jcim.0c01322

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