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

[Image: see text] 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 representati...

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Detalles Bibliográficos
Autores principales:	Bai, Jiaru, Geeson, Rory, Farazi, Feroz, Mosbach, Sebastian, Akroyd, Jethro, Bringley, Eric J., Kraft, Markus
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8154252/ https://www.ncbi.nlm.nih.gov/pubmed/33825473 http://dx.doi.org/10.1021/acs.jcim.0c01322

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