Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology.

ABSTRACT: 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

SUBMITTER: Bai J 

PROVIDER: S-EPMC8154252 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature