• JoCIaM-60-6155-6166

Multiscale Cross-Domain Thermochemical Knowledge-Graph

Reference: Journal of Chemical Information and Modeling 60(12), 6155-6166, (2020)

  • Autonomous agents for quantum chemistry and enthalpy of formation calculations are developed.
  • Enthalpies of formation are derived using error-cancelling balanced reactions.
  • The agents are integrated, exploiting knowledge-graph-enabled interoperability.
  • A multi-scale, cross-domain industrial pollution use-case is considered.
  • Quantum calculations are directly seen to affect atmospheric pollutant dispersion.

Graphical abstract In this paper, we develop a set of software agents which improve a knowledge-graph containing thermodynamic data of chemical species by means of quantum chemical calculations and error-canceling balanced reactions. The knowledge-graph represents species-associated information by making use of the principles of linked data, as employed in the Semantic Web, where concepts correspond to vertices and relationships between the concepts correspond to edges of the graph. We implement this representation by means of ontologies, which formalize the definition of concepts and their relationships, as a critical step to achieve interoperability between heterogeneous data formats and software. The agents, which conduct quantum chemical calculations and derive the estimates of standard enthalpies of formation, update the knowledge-graph with newly obtained results, improving data values, and adding nodes and connections between them. A key distinguishing feature of our approach is that it extends an existing, general-purpose knowledge-graph, called J-Park Simulator (http://theworldavatar.com), and its ecosystem of autonomous agents, thus enabling seamless cross-domain applications in wider contexts. To this end, we demonstrate how quantum calculations can directly affect the atmospheric dispersion of pollutants in an industrial emission use-case.

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Address: Department of Chemical Engineering and Biotechnology
University of Cambridge
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