Theoretical Investigation of Kinetic Processes in Small Radicals of Importance in Combustion
- Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
- Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Chemistry
Our group studies inelastic and reactive collisions of small molecules, focusing on radicals important in combustion environments. The goal is the better understanding of kinetic processes that may be difficult to access experimentally. An essential component is the accurate determination and fitting of potential energy surfaces (PESs). After fitting the ab initio points to obtain global PESs, we treat the dynamics using time-independent (close-coupling) methods. Cross sections and rate constants for collisions of are determined with our Hibridon program suite . We have studied energy transfer (rotationally, vibrationally, and/or electronically inelastic) in small hydrocarbon radicals (CH2 and CH3) and the CN radical. We have made a comparison with experimental measurements of relevant rate constants for collisions of these radicals. Also, we have calculated accurate transport properties using state-of-the-art PESs and to investigate the sensitivity to these parameters in 1-dimensional flame simulations. Of particular interest are collision pairs involving the light H atom.
- Research Organization:
- Univ. of Maryland, College Park, MD (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- DOE Contract Number:
- SC0002323
- OSTI ID:
- 1413212
- Report Number(s):
- FinalReportDOE-UMD-2323
- Country of Publication:
- United States
- Language:
- English
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