Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology.
Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology.
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DOI：
10.1021/acs.jcim.0c01322
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发表时间：
2021-04-26
影响因子：
5.6
通讯作者：
Kraft M
中科院分区：
文献类型：
--
作者：
Bai J;Geeson R;Farazi F;Mosbach S;Akroyd J;Bringley EJ;Kraft M
在本文中，我们开发了一个基于知识图的框架，燃烧反应机理的自动校准，并证明其有效性的案例研究聚（甲醛）二甲醚（PODEn，其中n = 3）氧化。我们开发了一个本体表示燃烧实验，OntoChemExp，允许语义丰富的实验内的J-Park模拟器（JPS，theworldavatar.com），现有的跨域知识图。OntoChemExp完全能够支持过程信息学模型（PrIMe）数据库中的实验结果。在此之后，开发了一组软件代理来执行实验结果检索，灵敏度分析和校准任务。灵敏度分析代理用于通用灵敏度分析和随后校准的反应选择。校准过程作为采样任务执行，然后是优化任务。该代理商被设计用于通用模型，但证明了点火延迟时间和层流火焰速度模拟。我们发现，校准时间减少，而准确性增加相比，手动校准，实现了79%的目标函数值的减少，在这项研究中定义的。此外，我们演示了如何实现这个工作流程作为JPS的扩展。
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 (PODEn, 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.
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