In this paper, a linked-data framework for connecting species in chemical kinetic reaction mechanisms with quantum calculations is presented. A mechanism can be constructed from thermodynamic, reaction rate, and transport data that has been obtained either experimentally, computationally, or by a combination of both. This process in practice requires multiple sources of data, which raises, inter alia, species naming and data inconsistency issues. A linked data-centric knowledge-graph approach is taken in this work to address these challenges. In order to implement this approach, two existing ontologies, namely OntoKin, for representing chemical kinetic reaction mechanisms, and OntoCompChem, for representing quantum chemistry calculations, are extended. In addition, a new ontology, which we call OntoSpecies, is developed for uniquely representing chemical species. The framework also includes agents to populate and link knowledge-bases created through the instantiation of these ontologies. In addition, the developed knowledge-graph and agents naturally form a part of the J-Park Simulator (JPS) – an Industry 4.0 platform which combines linked data and an eco-system of autonomous agents for cross-domain applications. The functionality of the framework is demonstrated via a use-case based on a hydrogen combustion mechanism.

本文提出了一个链接数据框架，用于将化学动力学反应机理中的物种与量子计算联系起来。可以根据通过实验，计算或两者结合获得的热力学，反应速率和传输数据来构建一种机理。在实践中，此过程需要多个数据源，这尤其增加了，物种命名和数据不一致问题。在这项工作中采用了以数据为中心的链接知识图方法来应对这些挑战。为了实现此方法，扩展了两个现有的本体，即表示化学动力学反应机理的OntoKin和表示量子化学计算的OntoCompChem。此外，我们开发了一种称为本体物种的新本体，用于唯一表示化学物种。该框架还包括用于填充和链接通过实例化这些本体而创建的知识库的代理。此外，发达的知识图谱和代理自然也构成了J-Park模拟器（JPS）的一部分，J-Park模拟器是一个工业4.0平台，结合了链接数据和用于跨域应用程序的自治代理生态系统。