Accurate transport properties for H–CO and H–CO2

Dagdigian, Paul J.

doi:10.1063/1.4927711

Title: Accurate transport properties for H–CO and H–CO2

Authors:

^[1]

Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218-2685, USA

Publication Date:: Tue Aug 04 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1229568

Grant/Contract Number:: DESC0002323

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 5; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Dagdigian, Paul J. Accurate transport properties for H–CO and H–CO2.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4927711.

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                    Dagdigian, Paul J. Accurate transport properties for H–CO and H–CO2.  United States.  https://doi.org/10.1063/1.4927711

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                    Dagdigian, Paul J. Tue .  
"Accurate transport properties for H–CO and H–CO2".  United States.  https://doi.org/10.1063/1.4927711.

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@article{osti_1229568,

  title        = {Accurate transport properties for H–CO and H–CO2},

  author       = {Dagdigian, Paul J.},

  abstractNote = {},

  doi          = {10.1063/1.4927711},

  journal      = {The Journal of Chemical Physics},

  number       = 5,

  volume       = 143,

  place        = {United States},

  year         = {Tue Aug 04 00:00:00 EDT 2015},

  month        = {Tue Aug 04 00:00:00 EDT 2015}

}

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Works referenced in this record:

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Accurate transport properties for H–CO and H–CO2
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Dagdigian, Paul J.
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Title: Accurate transport properties for H–CO and H–CO2

Citation Formats

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

Combustion simulations with accurate transport properties for reactive intermediates journal, June 2015

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

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

The intermolecular potential energy surface for CO 2 –Ar: Fitting to high‐resolution spectroscopy of Van der Waals complexes and second virial coefficients journal, November 1996

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

Direct experimental determination of laminar flame speeds journal, January 1998

Revised molecular constants for the ground state of CO journal, January 1991

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

Mutual diffusion coefficients of heptane isomers in nitrogen: A molecular dynamics study journal, January 2011

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

A new ab initio potential energy surface and microwave and infrared spectra for the Ne–CO2 complex journal, September 2010

Measurements of Laminar Flame Velocity for Components of Natural Gas journal, September 2011

Ground state molecular constants of 12C16O journal, July 1975

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

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Mo/ller–Plesset perturbation investigation of the He 2 potential and the role of midbond basis functions journal, October 1992

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

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

Spectra of Ar–CO2 from ab initio potential energy surfaces journal, March 2000

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

The laminar burning velocity of flames propagating in mixtures of hydrocarbons and air measured with the heat flux method journal, February 2004

Communication: An accurate global potential energy surface for the OH + CO → H + CO 2 reaction using neural networks journal, June 2013

Three-Dimensional Ab Initio Potential Energy Surface for H–CO( X̃ 2 A ′) journal, May 2013

Intermolecular potential parameters and combining rules determined from viscosity data journal, September 2010

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

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

A new potential energy surface and predicted infrared spectra of He–CO2: Dependence on the antisymmetric stretch of CO2 journal, March 2008

Accurate transport properties for H–CO and H–CO2 journal, August 2015

Chemical Kinetics and Combustion Modeling journal, October 1990

Transport properties for combustion modeling journal, September 2011

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

Combustion simulations with accurate transport properties for reactive intermediates
journal, June 2015

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

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

The intermolecular potential energy surface for CO ₂ –Ar: Fitting to high‐resolution spectroscopy of Van der Waals complexes and second virial coefficients
journal, November 1996

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

Direct experimental determination of laminar flame speeds
journal, January 1998

Revised molecular constants for the ground state of CO
journal, January 1991

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

Mutual diffusion coefficients of heptane isomers in nitrogen: A molecular dynamics study
journal, January 2011

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

A new ab initio potential energy surface and microwave and infrared spectra for the Ne–CO2 complex
journal, September 2010

Measurements of Laminar Flame Velocity for Components of Natural Gas
journal, September 2011

Ground state molecular constants of 12C16O
journal, July 1975

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

Effect of Molecular Configuration on Binary Diffusion Coefficients of Linear Alkanes
journal, January 2011

Mo/ller–Plesset perturbation investigation of the He ₂ potential and the role of midbond basis functions
journal, October 1992

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

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

Spectra of Ar–CO2 from ab initio potential energy surfaces
journal, March 2000

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

The laminar burning velocity of flames propagating in mixtures of hydrocarbons and air measured with the heat flux method
journal, February 2004

Communication: An accurate global potential energy surface for the OH + CO → H + CO ₂ reaction using neural networks
journal, June 2013

Three-Dimensional Ab Initio Potential Energy Surface for H–CO( X̃ ² A ′)
journal, May 2013

Intermolecular potential parameters and combining rules determined from viscosity data
journal, September 2010

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

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

A new potential energy surface and predicted infrared spectra of He–CO2: Dependence on the antisymmetric stretch of CO2
journal, March 2008

Accurate transport properties for H–CO and H–CO2
journal, August 2015

Chemical Kinetics and Combustion Modeling
journal, October 1990

Transport properties for combustion modeling
journal, September 2011