Combustion chemistry
Abstract
This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).
- Authors:
-
- Lawrence Berkeley Laboratory, CA (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- OSTI Identifier:
- 139855
- Report Number(s):
- BNL-48923; CONF-9306172-
ON: DE93015758; TRN: 93:002191-0009
- Resource Type:
- Conference
- Resource Relation:
- Conference: 15. combustion research contractors` meeting, Lake Harmony, PA (United States), 2-4 Jun 1993; Other Information: PBD: 1993; Related Information: Is Part Of Fifteenth combustion research conference; PB: 391 p.
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 40 CHEMISTRY; COMBUSTION; DYNAMICS; SENSITIVITY ANALYSIS; POTENTIAL ENERGY; CROSS SECTIONS; MATHEMATICAL MODELS; CHEMICAL REACTION KINETICS
Citation Formats
Brown, N J. Combustion chemistry. United States: N. p., 1993.
Web.
Brown, N J. Combustion chemistry. United States.
Brown, N J. 1993.
"Combustion chemistry". United States. https://www.osti.gov/servlets/purl/139855.
@article{osti_139855,
title = {Combustion chemistry},
author = {Brown, N J},
abstractNote = {This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).},
doi = {},
url = {https://www.osti.gov/biblio/139855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Dec 01 00:00:00 EST 1993},
month = {Wed Dec 01 00:00:00 EST 1993}
}