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Combustion, commonly known as burning, is a reaction in which a substance reacts with an oxidizing agent, which in most cases is molecular oxygen, to liberate energy in the form of heat, light, or sound. The heat of combustion is also known as the enthalpy of combustion. The energy released when one mole of a substance undergoes complete combustion at constant pressure is called molar heat of combustion. Combustion reactions are exothermic; that is, they release energy, and their ΔH sign...
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Enthalpy changes are typically tabulated for reactions in which both the reactants and products are at the same conditions. A standard state is a commonly accepted set of conditions used as a reference point for the determination of properties under other different conditions. For chemists, the IUPAC standard state refers to materials under a pressure of 1 bar and solutions at 1 M and does not specify a temperature. Many thermochemical tables list values with a standard state of 1 atm. Because...
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There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
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Cycloalkanes02:28

Cycloalkanes

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Cycloalkanes are saturated cyclic hydrocarbons with carbon atoms arranged in the form of rings. They have two fewer hydrogen atoms than the corresponding acyclic alkane; therefore, their general formula is CnH2n. The structural formulas of cycloalkanes are simplified using the line-angle representation. The regular polygons are used to represent the cycloalkane rings, with each side representing a carbon-carbon bond.
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A balanced chemical equation provides a great deal of information in a very succinct format. Chemical formulas provide the identities of the reactants and products involved in the chemical change, allowing classification of the reaction. Coefficients provide the relative numbers of these chemical species, allowing a quantitative assessment of the relationships between the amounts of substances consumed and produced by the reaction. These quantitative relationships are known as the reaction’s...
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Knowledge Graph Approach to Combustion Chemistry and Interoperability.

Feroz Farazi1, Maurin Salamanca1,2, Sebastian Mosbach1,2

  • 1Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom.

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Summary
This summary is machine-generated.

This study integrates combustion modeling with Semantic Web knowledge graphs to resolve inconsistencies in chemical mechanisms. The OntoKin ontology enables querying and comparing reaction data, improving cross-disciplinary applications.

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Area of Science:

  • Computational Chemistry
  • Semantic Web Technologies
  • Knowledge Representation

Background:

  • Chemical kinetic mechanisms are crucial for combustion modeling but often contain inconsistencies.
  • Integrating these mechanisms into broader applications is challenging due to data heterogeneity.

Purpose of the Study:

  • To demonstrate how Semantic Web knowledge graphs can integrate combustion modeling into cross-disciplinary applications.
  • To address inconsistency issues in chemical mechanisms using linked data principles.
  • To introduce OntoKin, an ontology for representing chemical kinetic reaction mechanisms.

Main Methods:

  • Development of interconnected ontologies, including OntoKin, for combustion chemistry.
  • Representation of literature-based mechanisms within a knowledge graph.
  • Implementation of a web interface for user interaction, mechanism comparison, and querying.
  • Application of ontological tools for analyzing variations in reaction rates across multiple mechanisms.

Main Results:

  • Successfully integrated combustion modeling into a knowledge graph ecosystem.
  • Demonstrated the utility of the knowledge-graph approach through two use-cases: cross-mechanism querying and pollutant dispersion modeling.
  • Identified variations in the rate of a hydrogen abstraction reaction from methane across 10 different mechanisms.

Conclusions:

  • Semantic Web knowledge graphs offer a powerful approach to manage and integrate complex chemical kinetic data.
  • OntoKin and the knowledge graph framework effectively address inconsistencies and facilitate cross-disciplinary research in combustion science.
  • The developed system enhances data accessibility and enables sophisticated querying of chemical reaction mechanisms.