In this 13-part series of articles, The Combustion Institute recognizes the 2021 Distinguished Papers selected from among the scientific papers presented during the 38th International Symposium on Combustion. Congratulations to Sarah N. Elliott, Kevin B. Moore III, Andreas V. Copan, Murat Keçeli, Carlo Cavallotti, Yuri Georgievskii, Henry F. Schaefer III, and Stephen J. Klippenstein for winning the DPA in the Gas Phase Reaction Kinetics colloquium.
In their remarkable paper Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis, Elliott, Moore, Copan, Keçeli, Cavallotti, Georgievskii, Schaefer, and Klippenstein developed a program package, AutoMech, to compute thermochemical and kinetic parameters, the foundational parameters of all combustion models. With the establishment of AutoMech, there is now a large and continuously expanding database of thermochemical and kinetic properties. The foundational database will both decrease uncertainty in future combustion models, and will help modelers design and improve more efficient combustion devices.
The considerably limited availability of accurate thermochemical and kinetic data, especially for large and radical species, motivated the research team to establish their software package, AutoMech, to compute these properties on a large scale. In a single combustion mechanism, there are often thousands of species and tens of thousands of reactions between them. To calculate the thermochemical and kinetic properties accurately, scientists must complete hundreds of computations for each of property; AutoMech makes the computations more feasible for researchers. Their paper presents the first effort to apply their code to real fuels, and successfully studies the initial stages of pyrolysis for sequences of alkanes, alcohols, and aldehydes.
By reducing uncertainty in thermochemical kinetic data, combustion modelers can better understand how chemistry is affected by changes in condition or in fuel composition. In the long term, AutoMech assists not only combustion modelers, but the entire global community, which will benefit from reductions in pollutant emissions and increased efficiencies.
The AutoMech programming package was developed and tested at Argonne National Laboratory.
Over 1,700 papers were submitted to the 38th International Symposium on Combustion. All papers were categorized into one of 13 colloquia, and then distributed to colloquium coordinators and co-chairs. Each paper was reviewed by at least three qualified individuals from a pool of over 1,000 peer scientific reviewers. Less than 50 percent of the papers submitted are accepted for presentation.
Following the symposium, one paper presented in each colloquium is awarded the distinction of Distinguished Paper. Visit here to view the presentation. The 13 Distinguished Papers undergo committee review for consideration for the Silver Combustion Medal. A paper selected for this honor exemplifies quality, achievement, and significance to advance a field of combustion science, and will be awarded during the 39th International Symposium in Vancouver, Canada.