Combustion Chemistry in the Twenty-First Century: Developing Theory-Informed Chemical Kinetics Models

James A. Miller*, Raghu Sivaramakrishnan, Yujie Tao, C. Franklin Goldsmith, Michael P. Burke, Ahren W. Jasper, Nils Hansen, Nicole J. Labbe, Peter Glarborg, Judit Zádor

*Corresponding author for this work

Research output: Contribution to journalReviewpeer-review


Over the last 20 to 25 years theoretical chemistry (particularly theoretical chemical kinetics) has played an increasingly important role in developing chemical kinetics models for combustion. Theoretical methods of obtaining rate parameters are now competitive in accuracy with experiment, particularly for small molecules. Moreover, theoretical methods can deal with conditions that experiments frequently cannot. In addition to increased accuracy, theory has rejuvenated methods and discovered phenomena that were completely unappreciated, or at least underappreciated, in the 20th century. Our primary interest here is in molecular-level issues, i.e. in calculating rate and transport parameters. However, dealing with kinetics models that involve thousands of reactions and hundreds of species is important for practical applications and is relatively new to the 21st century. Theory, in a general sense, and theoretical methods development have a role to play here too. We discuss in this review all these topics in some detail with an emphasis on issues and methods that have emerged in the last 20 years or so. Even so, our review is selective, rather than comprehensive, out of necessity.

Original languageEnglish
Article number100886
JournalProgress in Energy and Combustion Science
Number of pages53
Publication statusPublished - 2021


  • Hot radicals
  • Master equation
  • Non-adiabatic chemistry
  • Theoretical kinetics
  • Transport


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