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

Authors:: Dagdigian, Paul J.

Publication Date:: Mon Jun 01 00:00:00 EDT 2015

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.

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                    Dagdigian, Paul J. Combustion simulations with accurate transport properties for reactive intermediates.  United States.  https://doi.org/10.1016/j.combustflame.2015.02.016

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                    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.

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@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}

}

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https://doi.org/10.1016/j.combustflame.2015.02.016

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Works referenced in this record:

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Effect of binary diffusion and chemical kinetic parameter uncertainties in simulations of premixed and non-premixed laminar hydrogen flames
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Potential Energies and Collision Integrals for Interactions of Carbon and Nitrogen Atoms
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Chemical kinetic modeling of hydrocarbon combustion
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H–N ₂ interaction energies, transport cross sections, and collision integrals
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Transport Properties of Hydrogen
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Uncertainty propagation of chemical kinetics parameters and binary diffusion coefficients in predicting extinction limits of hydrogen/oxygen/nitrogen non-premixed flames
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Combustion Theory and Modelling, Vol. 16, Issue 6
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First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H–Ar Case
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Middha, P.; Wang, H.
Combustion Theory and Modelling, Vol. 9, Issue 2
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Ab initio potential energy surface and second virial coefficient for He–H2O complex
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Mechanism and modeling of nitrogen chemistry in combustion
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Comprehensive H2/O2 kinetic model for high-pressure combustion
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Dagdigian, Paul J.; Alexander, Millard H.
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Comparative sensitivity analysis of transport properties and reaction rate coefficients
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HH2 collision integrals and transport coefficients
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An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements
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Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen
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Title: Combustion simulations with accurate transport properties for reactive intermediates

Citation Formats

Extinction of premixed H2/air flames: Chemical kinetics and molecular diffusion effects journal, September 2005

A first-principle calculation of the binary diffusion coefficients pertinent to kinetic modeling of hydrogen/oxygen/helium flames journal, January 2002

Laminar Flame Speed Measurements and Modeling of Pure Alkanes and Alkane Blends at Elevated Pressures journal, April 2011

Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories journal, September 1994

Flame/stretch interactions of premixed hydrogen-fueled flames: measurements and predictions journal, March 2001

Exact quantum scattering calculation of transport properties for free radicals: OH( X 2 Π)–helium journal, September 2012

The computation of laminar flames journal, January 2013

Effective potential energies and transport cross sections for interactions of hydrogen and nitrogen journal, November 2000

Dynamics of O(3Pj)+Rg collisions on ab initio and scattering potentials 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 journal, February 1992

Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H- O 2 interactions journal, February 1996

First-principles binary diffusion coefficients for H, H 2 , and four normal alkanes + N 2 journal, September 2014

Effect of binary diffusion and chemical kinetic parameter uncertainties in simulations of premixed and non-premixed laminar hydrogen flames journal, December 2012

An essentially exact evaluation of transport cross-sections for a model of the helium-nitrogen interaction journal, June 1987

Theoretical study of intramultiplet transitions in collisions of atoms in P 3 electronic states with structureless targets: Ca ( P 3 ) +He journal, July 1983

Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials journal, January 2014

Potential Energies and Collision Integrals for Interactions of Carbon and Nitrogen Atoms journal, October 2000

Chemical kinetic modeling of hydrocarbon combustion journal, January 1984

Transport Properties for Systems with Deep Potential Wells: H + O 2 journal, August 2014

H–N 2 interaction energies, transport cross sections, and collision integrals journal, September 1992

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

Transport Properties of Hydrogen journal, October 1998

Uncertainty propagation of chemical kinetics parameters and binary diffusion coefficients in predicting extinction limits of hydrogen/oxygen/nitrogen non-premixed flames journal, December 2012

First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H–Ar Case journal, May 2005

Ab initio potential energy surface and second virial coefficient for He–H2O complex journal, August 2002

Mechanism and modeling of nitrogen chemistry in combustion journal, January 1989

Comprehensive H2/O2 kinetic model for high-pressure combustion journal, December 2011

Exact quantum scattering calculations of transport properties: CH 2 (X̃3 B 1 , ã1 A 1 )–helium journal, April 2013

Comparative sensitivity analysis of transport properties and reaction rate coefficients journal, January 2005

HH2 collision integrals and transport coefficients journal, May 1996

Formal Kinetic Theory of Transport Phenomena in Polyatomic Gas Mixtures journal, August 1963

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal, October 1970

Highly accurate potential energy surface for the He–H 2 dimer journal, October 2013

An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements journal, April 2011

Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen journal, September 2001

An updated comprehensive kinetic model of hydrogen combustion journal, January 2004

Exact quantum scattering calculations of transport properties for the H 2 O–H system journal, November 2013

A re-evaluation of the means used to calculate transport properties of reacting flows journal, January 1998

Transport properties of H–N 2 mixtures journal, July 2005

Chemical Kinetics and Combustion Modeling journal, October 1990

Transport properties for combustion modeling journal, September 2011

Extinction of premixed H2/air flames: Chemical kinetics and molecular diffusion effects
journal, September 2005

A first-principle calculation of the binary diffusion coefficients pertinent to kinetic modeling of hydrogen/oxygen/helium flames
journal, January 2002

Laminar Flame Speed Measurements and Modeling of Pure Alkanes and Alkane Blends at Elevated Pressures
journal, April 2011

Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
journal, September 1994

Flame/stretch interactions of premixed hydrogen-fueled flames: measurements and predictions
journal, March 2001

Exact quantum scattering calculation of transport properties for free radicals: OH( X ² Π)–helium
journal, September 2012

The computation of laminar flames
journal, January 2013

Effective potential energies and transport cross sections for interactions of hydrogen and nitrogen
journal, November 2000

Dynamics of O(3Pj)+Rg collisions on ab initio and scattering potentials
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
journal, February 1992

Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H- $O_{2}$ interactions
journal, February 1996

First-principles binary diffusion coefficients for H, H ₂ , and four normal alkanes + N ₂
journal, September 2014

Effect of binary diffusion and chemical kinetic parameter uncertainties in simulations of premixed and non-premixed laminar hydrogen flames
journal, December 2012

An essentially exact evaluation of transport cross-sections for a model of the helium-nitrogen interaction
journal, June 1987

Theoretical study of intramultiplet transitions in collisions of atoms in ${}^{3}P$ electronic states with structureless targets: $Ca ({}^{3}P)$ +He
journal, July 1983

Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
journal, January 2014

Potential Energies and Collision Integrals for Interactions of Carbon and Nitrogen Atoms
journal, October 2000

Chemical kinetic modeling of hydrocarbon combustion
journal, January 1984

Transport Properties for Systems with Deep Potential Wells: H + O ₂
journal, August 2014

H–N ₂ interaction energies, transport cross sections, and collision integrals
journal, September 1992

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Transport Properties of Hydrogen
journal, October 1998

Uncertainty propagation of chemical kinetics parameters and binary diffusion coefficients in predicting extinction limits of hydrogen/oxygen/nitrogen non-premixed flames
journal, December 2012

First-principle calculation for the high-temperature diffusion coefficients of small pairs: the H–Ar Case
journal, May 2005

Ab initio potential energy surface and second virial coefficient for He–H2O complex
journal, August 2002

Mechanism and modeling of nitrogen chemistry in combustion
journal, January 1989

Comprehensive H2/O2 kinetic model for high-pressure combustion
journal, December 2011

Exact quantum scattering calculations of transport properties: CH ₂ (X̃3 B ₁ , ã1 A ₁ )–helium
journal, April 2013

Comparative sensitivity analysis of transport properties and reaction rate coefficients
journal, January 2005

HH2 collision integrals and transport coefficients
journal, May 1996

Formal Kinetic Theory of Transport Phenomena in Polyatomic Gas Mixtures
journal, August 1963

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Highly accurate potential energy surface for the He–H ₂ dimer
journal, October 2013

An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements
journal, April 2011

Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen
journal, September 2001

An updated comprehensive kinetic model of hydrogen combustion
journal, January 2004

Exact quantum scattering calculations of transport properties for the H ₂ O–H system
journal, November 2013

A re-evaluation of the means used to calculate transport properties of reacting flows
journal, January 1998

Transport properties of H–N ₂ mixtures
journal, July 2005

Chemical Kinetics and Combustion Modeling
journal, October 1990

Transport properties for combustion modeling
journal, September 2011