Combustion simulations with accurate transport properties for reactive intermediates

Dagdigian, Paul J.

doi:10.1016/j.combustflame.2015.02.016

Title: Combustion simulations with accurate transport properties for reactive intermediates

Journal Article · Mon Jun 01 00:00:00 EDT 2015 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2015.02.016· OSTI ID:1246751

Dagdigian, Paul J.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI ID:: 1246751

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 162 Journal Issue: 6; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 14 works

Citation information provided by
Web of Science

References (41)

Extinction of premixed H2/air flames: Chemical kinetics and molecular diffusion effects Dong, Yufei; Holley, Adam T.; Andac, Mustafa G. Combustion and Flame, Vol. 142, Issue 4 https://doi.org/10.1016/j.combustflame.2005.03.017	journal	September 2005
A first-principle calculation of the binary diffusion coefficients pertinent to kinetic modeling of hydrogen/oxygen/helium flames Middha, Prankul; Yang, Benhui; Wang, Hai Proceedings of the Combustion Institute, Vol. 29, Issue 1 https://doi.org/10.1016/S1540-7489(02)80167-5	journal	January 2002
Laminar Flame Speed Measurements and Modeling of Pure Alkanes and Alkane Blends at Elevated Pressures Lowry, William; de Vries, Jaap; Krejci, Michael Journal of Engineering for Gas Turbines and Power, Vol. 133, Issue 9 https://doi.org/10.1115/1.4002809	journal	April 2011
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories Deegan, Miles J. O.; Knowles, Peter J. Chemical Physics Letters, Vol. 227, Issue 3 https://doi.org/10.1016/0009-2614(94)00815-9	journal	September 1994
Flame/stretch interactions of premixed hydrogen-fueled flames: measurements and predictions Kwon, O. C.; Faeth, G. M. Combustion and Flame, Vol. 124, Issue 4 https://doi.org/10.1016/S0010-2180(00)00229-7	journal	March 2001
Exact quantum scattering calculation of transport properties for free radicals: OH( X ² Π)–helium Dagdigian, Paul J.; Alexander, Millard H. The Journal of Chemical Physics, Vol. 137, Issue 9 https://doi.org/10.1063/1.4748141	journal	September 2012
The computation of laminar flames Smooke, Mitchell D. Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.09.005	journal	January 2013
Effective potential energies and transport cross sections for interactions of hydrogen and nitrogen Stallcop, James; Partridge, Harry; Levin, Eugene Physical Review A, Vol. 62, Issue 6 https://doi.org/10.1103/PhysRevA.62.062709	journal	November 2000
Dynamics of O(3Pj)+Rg collisions on ab initio and scattering potentials Krems, Roman V.; Buchachenko, A. A.; Szczȩśniak, M. M. The Journal of Chemical Physics, Vol. 116, Issue 4 https://doi.org/10.1063/1.1425409	journal	January 2002
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods Hampel, Claudia; Peterson, Kirk A.; Werner, Hans-Joachim Chemical Physics Letters, Vol. 190, Issue 1-2 https://doi.org/10.1016/0009-2614(92)86093-W	journal	February 1992
Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H- $O_{2}$ interactions Stallcop, James R.; Partridge, Harry; Levin, Eugene Physical Review A, Vol. 53, Issue 2 https://doi.org/10.1103/PhysRevA.53.766	journal	February 1996
First-principles binary diffusion coefficients for H, H ₂ , and four normal alkanes + N ₂ Jasper, Ahren W.; Kamarchik, Eugene; Miller, James A. The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4896368	journal	September 2014
Effect of binary diffusion and chemical kinetic parameter uncertainties in simulations of premixed and non-premixed laminar hydrogen flames Esposito, G.; Chelliah, H. K. Combustion and Flame, Vol. 159, Issue 12 https://doi.org/10.1016/j.combustflame.2012.07.009	journal	December 2012
An essentially exact evaluation of transport cross-sections for a model of the helium-nitrogen interaction Maitland, Geoffrey C.; Mustafa, Merih; Wakeham, William A. Molecular Physics, Vol. 61, Issue 2 https://doi.org/10.1080/00268978700101191	journal	June 1987
Theoretical study of intramultiplet transitions in collisions of atoms in ${}^{3}P$ electronic states with structureless targets: $Ca ({}^{3}P)$ +He Alexander, Millard H.; Orlikowski, Tadeusz; Straub, John E. Physical Review A, Vol. 28, Issue 1 https://doi.org/10.1103/PhysRevA.28.73	journal	July 1983
Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials Jasper, Ahren W.; Miller, James A. Combustion and Flame, Vol. 161, Issue 1 https://doi.org/10.1016/j.combustflame.2013.08.004	journal	January 2014
Potential Energies and Collision Integrals for Interactions of Carbon and Nitrogen Atoms Stallcop, James R.; Partridge, Harry; Pradhan, Atul Journal of Thermophysics and Heat Transfer, Vol. 14, Issue 4 https://doi.org/10.2514/2.6570	journal	October 2000
Chemical kinetic modeling of hydrocarbon combustion Westbrook, Charles K.; Dryer, Frederick L. Progress in Energy and Combustion Science, Vol. 10, Issue 1 https://doi.org/10.1016/0360-1285(84)90118-7	journal	January 1984
Transport Properties for Systems with Deep Potential Wells: H + O ₂ Dagdigian, Paul J.; Alexander, Millard H. The Journal of Physical Chemistry A, Vol. 118, Issue 51 https://doi.org/10.1021/jp505769h	journal	August 2014
H–N ₂ interaction energies, transport cross sections, and collision integrals Stallcop, James R.; Partridge, Harry; Walch, Stephen P. The Journal of Chemical Physics, Vol. 97, Issue 5 https://doi.org/10.1063/1.463956	journal	September 1992
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Transport Properties of Hydrogen Stallcop, James R.; Levin, Eugene; Partridge, Harry Journal of Thermophysics and Heat Transfer, Vol. 12, Issue 4 https://doi.org/10.2514/2.6370	journal	October 1998
Uncertainty propagation of chemical kinetics parameters and binary diffusion coefficients in predicting extinction limits of hydrogen/oxygen/nitrogen non-premixed flames Esposito, G.; Sarnacki, B. G.; Chelliah, H. K. Combustion Theory and Modelling, Vol. 16, Issue 6 https://doi.org/10.1080/13647830.2012.700406	journal	December 2012
First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H–Ar Case Middha, P.; Wang, H. Combustion Theory and Modelling, Vol. 9, Issue 2 https://doi.org/10.1080/13647830500098431	journal	May 2005
Ab initio potential energy surface and second virial coefficient for He–H2O complex Patkowski, Konrad; Korona, Tatiana; Moszynski, Robert Journal of Molecular Structure: THEOCHEM, Vol. 591, Issue 1-3 https://doi.org/10.1016/S0166-1280(02)00244-0	journal	August 2002
Mechanism and modeling of nitrogen chemistry in combustion Miller, James A.; Bowman, Craig T. Progress in Energy and Combustion Science, Vol. 15, Issue 4 https://doi.org/10.1016/0360-1285(89)90017-8	journal	January 1989
Comprehensive H2/O2 kinetic model for high-pressure combustion Burke, Michael P.; Chaos, Marcos; Ju, Yiguang International Journal of Chemical Kinetics, Vol. 44, Issue 7 https://doi.org/10.1002/kin.20603	journal	December 2011
Exact quantum scattering calculations of transport properties: CH ₂ (X̃3 B ₁ , ã1 A ₁ )–helium Dagdigian, Paul J.; Alexander, Millard H. The Journal of Chemical Physics, Vol. 138, Issue 16 https://doi.org/10.1063/1.4801789	journal	April 2013
Comparative sensitivity analysis of transport properties and reaction rate coefficients Brown, Nancy J.; Revzan, Kenneth L. International Journal of Chemical Kinetics, Vol. 37, Issue 9 https://doi.org/10.1002/kin.20107	journal	January 2005
HH2 collision integrals and transport coefficients Stallcop, James R.; Partridge, Harry; Levin, Eugene Chemical Physics Letters, Vol. 254, Issue 1-2 https://doi.org/10.1016/0009-2614(96)00285-0	journal	May 1996
Formal Kinetic Theory of Transport Phenomena in Polyatomic Gas Mixtures Monchick, L.; Yun, K. S.; Mason, E. A. The Journal of Chemical Physics, Vol. 39, Issue 3 https://doi.org/10.1063/1.1734304	journal	August 1963
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Boys, S.F.; Bernardi, F. Molecular Physics, Vol. 19, Issue 4, p. 553-566 https://doi.org/10.1080/00268977000101561	journal	October 1970
Highly accurate potential energy surface for the He–H ₂ dimer Bakr, Brandon W.; Smith, Daniel G. A.; Patkowski, Konrad The Journal of Chemical Physics, Vol. 139, Issue 14 https://doi.org/10.1063/1.4824299	journal	October 2013
An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements Hong, Zekai; Davidson, David F.; Hanson, Ronald K. Combustion and Flame, Vol. 158, Issue 4 https://doi.org/10.1016/j.combustflame.2010.10.002	journal	April 2011
Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen Stallcop, James R.; Partridge, Harry; Levin, Eugene Physical Review A, Vol. 64, Issue 4 https://doi.org/10.1103/PhysRevA.64.042722	journal	September 2001
An updated comprehensive kinetic model of hydrogen combustion Li, Juan; Zhao, Zhenwei; Kazakov, Andrei International Journal of Chemical Kinetics, Vol. 36, Issue 10 https://doi.org/10.1002/kin.20026	journal	January 2004
Exact quantum scattering calculations of transport properties for the H ₂ O–H system Dagdigian, Paul J.; Alexander, Millard H. The Journal of Chemical Physics, Vol. 139, Issue 19 https://doi.org/10.1063/1.4829681	journal	November 2013
A re-evaluation of the means used to calculate transport properties of reacting flows Paul, Phillip; Warnatz, Jürgen Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80439-6	journal	January 1998
Transport properties of H–N ₂ mixtures Dickinson *, A. S.; Ern, A.; Vesovic, V. Molecular Physics, Vol. 103, Issue 14 https://doi.org/10.1080/00207210500114133	journal	July 2005
Chemical Kinetics and Combustion Modeling Miller, J. A.; Kee, R. J.; Westbrook, C. K. Annual Review of Physical Chemistry, Vol. 41, Issue 1 https://doi.org/10.1146/annurev.pc.41.100190.002021	journal	October 1990
Transport properties for combustion modeling Brown, Nancy J.; Bastien, Lucas A. J.; Price, Phillip N. Progress in Energy and Combustion Science, Vol. 37, Issue 5 https://doi.org/10.1016/j.pecs.2010.12.001	journal	September 2011

Similar Records

ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape‐memory polyurethane

Journal Article · Tue Jul 18 00:00:00 EDT 2023 · Journal of Applied Polymer Science · OSTI ID:1246751

Afroz, Mohammad M.; Shin, Yun Kyung; van Duin, Adri C. T.; +1 more

Computationally-efficient and accurate particle PDF simulations of turbulent combustion using coupled pre-partitioned adaptive chemistry and tabulation

Journal Article · Fri Jan 01 00:00:00 EST 2021 · Proceedings of the Combustion Institute · OSTI ID:1246751

Newale, A. S.; Pope, S. B.; Pepiot, P.