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.