Combustion simulations with accurate transport properties for reactive intermediates
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1246751
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Combustion and Flame
- Additional Journal Information:
- Journal Name: Combustion and Flame Journal Volume: 162 Journal Issue: 6; Journal ID: ISSN 0010-2180
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Dagdigian, Paul J. Combustion simulations with accurate transport properties for reactive intermediates. United States: N. p., 2015.
Web. doi:10.1016/j.combustflame.2015.02.016.
Dagdigian, Paul J. Combustion simulations with accurate transport properties for reactive intermediates. United States. https://doi.org/10.1016/j.combustflame.2015.02.016
Dagdigian, Paul J. Mon .
"Combustion simulations with accurate transport properties for reactive intermediates". United States. https://doi.org/10.1016/j.combustflame.2015.02.016.
@article{osti_1246751,
title = {Combustion simulations with accurate transport properties for reactive intermediates},
author = {Dagdigian, Paul J.},
abstractNote = {},
doi = {10.1016/j.combustflame.2015.02.016},
journal = {Combustion and Flame},
number = 6,
volume = 162,
place = {United States},
year = {Mon Jun 01 00:00:00 EDT 2015},
month = {Mon Jun 01 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.combustflame.2015.02.016
https://doi.org/10.1016/j.combustflame.2015.02.016
Other availability
Cited by: 14 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Extinction of premixed H2/air flames: Chemical kinetics and molecular diffusion effects
journal, September 2005
- Dong, Yufei; Holley, Adam T.; Andac, Mustafa G.
- Combustion and Flame, Vol. 142, Issue 4
A first-principle calculation of the binary diffusion coefficients pertinent to kinetic modeling of hydrogen/oxygen/helium flames
journal, January 2002
- Middha, Prankul; Yang, Benhui; Wang, Hai
- Proceedings of the Combustion Institute, Vol. 29, Issue 1
Laminar Flame Speed Measurements and Modeling of Pure Alkanes and Alkane Blends at Elevated Pressures
journal, April 2011
- Lowry, William; de Vries, Jaap; Krejci, Michael
- Journal of Engineering for Gas Turbines and Power, Vol. 133, Issue 9
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
journal, September 1994
- Deegan, Miles J. O.; Knowles, Peter J.
- Chemical Physics Letters, Vol. 227, Issue 3
Flame/stretch interactions of premixed hydrogen-fueled flames: measurements and predictions
journal, March 2001
- Kwon, O. C.; Faeth, G. M.
- Combustion and Flame, Vol. 124, Issue 4
Exact quantum scattering calculation of transport properties for free radicals: OH( X 2 Π)–helium
journal, September 2012
- Dagdigian, Paul J.; Alexander, Millard H.
- The Journal of Chemical Physics, Vol. 137, Issue 9
The computation of laminar flames
journal, January 2013
- Smooke, Mitchell D.
- Proceedings of the Combustion Institute, Vol. 34, Issue 1
Effective potential energies and transport cross sections for interactions of hydrogen and nitrogen
journal, November 2000
- Stallcop, James; Partridge, Harry; Levin, Eugene
- Physical Review A, Vol. 62, Issue 6
Dynamics of O(3Pj)+Rg collisions on ab initio and scattering potentials
journal, January 2002
- Krems, Roman V.; Buchachenko, A. A.; Szczȩśniak, M. M.
- The Journal of Chemical Physics, Vol. 116, Issue 4
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
journal, February 1992
- Hampel, Claudia; Peterson, Kirk A.; Werner, Hans-Joachim
- Chemical Physics Letters, Vol. 190, Issue 1-2
Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H- interactions
journal, February 1996
- Stallcop, James R.; Partridge, Harry; Levin, Eugene
- Physical Review A, Vol. 53, Issue 2
First-principles binary diffusion coefficients for H, H 2 , and four normal alkanes + N 2
journal, September 2014
- Jasper, Ahren W.; Kamarchik, Eugene; Miller, James A.
- The Journal of Chemical Physics, Vol. 141, Issue 12
Effect of binary diffusion and chemical kinetic parameter uncertainties in simulations of premixed and non-premixed laminar hydrogen flames
journal, December 2012
- Esposito, G.; Chelliah, H. K.
- Combustion and Flame, Vol. 159, Issue 12
An essentially exact evaluation of transport cross-sections for a model of the helium-nitrogen interaction
journal, June 1987
- Maitland, Geoffrey C.; Mustafa, Merih; Wakeham, William A.
- Molecular Physics, Vol. 61, Issue 2
Theoretical study of intramultiplet transitions in collisions of atoms in electronic states with structureless targets: +He
journal, July 1983
- Alexander, Millard H.; Orlikowski, Tadeusz; Straub, John E.
- Physical Review A, Vol. 28, Issue 1
Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
journal, January 2014
- Jasper, Ahren W.; Miller, James A.
- Combustion and Flame, Vol. 161, Issue 1
Potential Energies and Collision Integrals for Interactions of Carbon and Nitrogen Atoms
journal, October 2000
- Stallcop, James R.; Partridge, Harry; Pradhan, Atul
- Journal of Thermophysics and Heat Transfer, Vol. 14, Issue 4
Chemical kinetic modeling of hydrocarbon combustion
journal, January 1984
- Westbrook, Charles K.; Dryer, Frederick L.
- Progress in Energy and Combustion Science, Vol. 10, Issue 1
Transport Properties for Systems with Deep Potential Wells: H + O 2
journal, August 2014
- Dagdigian, Paul J.; Alexander, Millard H.
- The Journal of Physical Chemistry A, Vol. 118, Issue 51
H–N 2 interaction energies, transport cross sections, and collision integrals
journal, September 1992
- Stallcop, James R.; Partridge, Harry; Walch, Stephen P.
- The Journal of Chemical Physics, Vol. 97, Issue 5
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992
- Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
- The Journal of Chemical Physics, Vol. 96, Issue 9
Transport Properties of Hydrogen
journal, October 1998
- Stallcop, James R.; Levin, Eugene; Partridge, Harry
- Journal of Thermophysics and Heat Transfer, Vol. 12, Issue 4
Uncertainty propagation of chemical kinetics parameters and binary diffusion coefficients in predicting extinction limits of hydrogen/oxygen/nitrogen non-premixed flames
journal, December 2012
- Esposito, G.; Sarnacki, B. G.; Chelliah, H. K.
- Combustion Theory and Modelling, Vol. 16, Issue 6
First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H–Ar Case
journal, May 2005
- Middha, P.; Wang, H.
- Combustion Theory and Modelling, Vol. 9, Issue 2
Ab initio potential energy surface and second virial coefficient for He–H2O complex
journal, August 2002
- Patkowski, Konrad; Korona, Tatiana; Moszynski, Robert
- Journal of Molecular Structure: THEOCHEM, Vol. 591, Issue 1-3
Mechanism and modeling of nitrogen chemistry in combustion
journal, January 1989
- Miller, James A.; Bowman, Craig T.
- Progress in Energy and Combustion Science, Vol. 15, Issue 4
Comprehensive H2/O2 kinetic model for high-pressure combustion
journal, December 2011
- Burke, Michael P.; Chaos, Marcos; Ju, Yiguang
- International Journal of Chemical Kinetics, Vol. 44, Issue 7
Exact quantum scattering calculations of transport properties: CH 2 (X̃3 B 1 , ã1 A 1 )–helium
journal, April 2013
- Dagdigian, Paul J.; Alexander, Millard H.
- The Journal of Chemical Physics, Vol. 138, Issue 16
Comparative sensitivity analysis of transport properties and reaction rate coefficients
journal, January 2005
- Brown, Nancy J.; Revzan, Kenneth L.
- International Journal of Chemical Kinetics, Vol. 37, Issue 9
HH2 collision integrals and transport coefficients
journal, May 1996
- Stallcop, James R.; Partridge, Harry; Levin, Eugene
- Chemical Physics Letters, Vol. 254, Issue 1-2
Formal Kinetic Theory of Transport Phenomena in Polyatomic Gas Mixtures
journal, August 1963
- Monchick, L.; Yun, K. S.; Mason, E. A.
- The Journal of Chemical Physics, Vol. 39, Issue 3
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970
- Boys, S.F.; Bernardi, F.
- Molecular Physics, Vol. 19, Issue 4, p. 553-566
Highly accurate potential energy surface for the He–H 2 dimer
journal, October 2013
- Bakr, Brandon W.; Smith, Daniel G. A.; Patkowski, Konrad
- The Journal of Chemical Physics, Vol. 139, Issue 14
An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements
journal, April 2011
- Hong, Zekai; Davidson, David F.; Hanson, Ronald K.
- Combustion and Flame, Vol. 158, Issue 4
Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen
journal, September 2001
- Stallcop, James R.; Partridge, Harry; Levin, Eugene
- Physical Review A, Vol. 64, Issue 4
An updated comprehensive kinetic model of hydrogen combustion
journal, January 2004
- Li, Juan; Zhao, Zhenwei; Kazakov, Andrei
- International Journal of Chemical Kinetics, Vol. 36, Issue 10
Exact quantum scattering calculations of transport properties for the H 2 O–H system
journal, November 2013
- Dagdigian, Paul J.; Alexander, Millard H.
- The Journal of Chemical Physics, Vol. 139, Issue 19
A re-evaluation of the means used to calculate transport properties of reacting flows
journal, January 1998
- Paul, Phillip; Warnatz, Jürgen
- Symposium (International) on Combustion, Vol. 27, Issue 1
Transport properties of H–N 2 mixtures
journal, July 2005
- Dickinson *, A. S.; Ern, A.; Vesovic, V.
- Molecular Physics, Vol. 103, Issue 14
Chemical Kinetics and Combustion Modeling
journal, October 1990
- Miller, J. A.; Kee, R. J.; Westbrook, C. K.
- Annual Review of Physical Chemistry, Vol. 41, Issue 1
Transport properties for combustion modeling
journal, September 2011
- Brown, Nancy J.; Bastien, Lucas A. J.; Price, Phillip N.
- Progress in Energy and Combustion Science, Vol. 37, Issue 5