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Title: Theoretical Investigation of Kinetic Processes in Small Radicals of Importance in Combustion

Abstract

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 (CH 2 and CH 3) 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.

Authors:
 [1];  [2]
  1. Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
  2. Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Univ. of Maryland, College Park, MD (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1413212
Report Number(s):
FinalReportDOE-UMD-2323
DOE Contract Number:  
SC0002323
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Alexander, Millard, and Dagdigian, Paul J. Theoretical Investigation of Kinetic Processes in Small Radicals of Importance in Combustion. United States: N. p., 2017. Web. doi:10.2172/1413212.
Alexander, Millard, & Dagdigian, Paul J. Theoretical Investigation of Kinetic Processes in Small Radicals of Importance in Combustion. United States. doi:10.2172/1413212.
Alexander, Millard, and Dagdigian, Paul J. Tue . "Theoretical Investigation of Kinetic Processes in Small Radicals of Importance in Combustion". United States. doi:10.2172/1413212. https://www.osti.gov/servlets/purl/1413212.
@article{osti_1413212,
title = {Theoretical Investigation of Kinetic Processes in Small Radicals of Importance in Combustion},
author = {Alexander, Millard and Dagdigian, Paul J.},
abstractNote = {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.},
doi = {10.2172/1413212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Dec 12 00:00:00 EST 2017},
month = {Tue Dec 12 00:00:00 EST 2017}
}

Technical Report:

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