Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry]

Burke, Michael P.; Klippenstein, Stephen J.

doi:10.1038/nchem.2842

Title: Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry]

Abstract

Termolecular association reactions involve ephemeral collision complexes—formed from the collision of two molecules—that collide with a third and chemically inert ‘bath gas’ molecule that simply transfers energy to/from the complex. These collision complexes are generally not thought to react chemically on collision with a third molecule in the gas-phase systems of combustion and planetary atmospheres. Such ‘chemically termolecular’ reactions, in which all three molecules are involved in bond making and/or breaking, were hypothesized long ago in studies establishing radical chain branching mechanisms, but were later concluded to be unimportant. Here, with data from ab initio master equation and kinetic-transport simulations, we reveal that reactions of H+O₂ collision complexes with other radicals constitute major kinetic pathways under common combustion situations. These reactions are also found to influence flame propagation speeds, a common measure of global reactivity. As a result, analogous chemically termolecular reactions mediated by ephemeral collision complexes are probably of significance in various combustion and planetary environments.

Authors:

^[1]; Klippenstein, Stephen J. ^[2]

Columbia Univ., New York, NY (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: Mon Aug 14 00:00:00 EDT 2017

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Chemical Sciences, Geosciences, and Biosciences Division

OSTI Identifier:: 1400399

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Nature Chemistry

Additional Journal Information:: Journal Volume: 2017; Journal ID: ISSN 1755-4330

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Burke, Michael P., and Klippenstein, Stephen J. Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry].  United States: N. p., 2017. 
Web.  doi:10.1038/nchem.2842.

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                    Burke, Michael P., & Klippenstein, Stephen J. Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry].  United States.  https://doi.org/10.1038/nchem.2842

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                    Burke, Michael P., and Klippenstein, Stephen J. Mon .  
"Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry]".  United States.  https://doi.org/10.1038/nchem.2842.  https://www.osti.gov/servlets/purl/1400399.

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@article{osti_1400399,

  title        = {Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry]},

  author       = {Burke, Michael P. and Klippenstein, Stephen J.},

  abstractNote = {Termolecular association reactions involve ephemeral collision complexes—formed from the collision of two molecules—that collide with a third and chemically inert ‘bath gas’ molecule that simply transfers energy to/from the complex. These collision complexes are generally not thought to react chemically on collision with a third molecule in the gas-phase systems of combustion and planetary atmospheres. Such ‘chemically termolecular’ reactions, in which all three molecules are involved in bond making and/or breaking, were hypothesized long ago in studies establishing radical chain branching mechanisms, but were later concluded to be unimportant. Here, with data from ab initio master equation and kinetic-transport simulations, we reveal that reactions of H+O2 collision complexes with other radicals constitute major kinetic pathways under common combustion situations. These reactions are also found to influence flame propagation speeds, a common measure of global reactivity. As a result, analogous chemically termolecular reactions mediated by ephemeral collision complexes are probably of significance in various combustion and planetary environments.},

  doi          = {10.1038/nchem.2842},

  journal      = {Nature Chemistry},

  number       = ,

  volume       = 2017,

  place        = {United States},

  year         = {Mon Aug 14 00:00:00 EDT 2017},

  month        = {Mon Aug 14 00:00:00 EDT 2017}

}

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Title: Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry [Ephemeral collision complexes induce chemically termolecular transformations that affect global chemistry]

Abstract

Citation Formats

Master equation simulations of competing unimolecular and bimolecular reactions: application to OH production in the reaction of acetyl radical with O2 journal, January 2007

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First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction journal, December 2004

An extended mechanism for chemical activation systems journal, September 1991

An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures journal, June 2013

A VTST Study of the H + O 3 and O + HO 2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO 3 journal, April 2002

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Spectroscopic observation of resonances in the F + H2 reaction journal, July 2015

Pressure dependent low temperature kinetics for CN + CH 3 CN: competition between chemical reaction and van der Waals complex formation journal, January 2016

M ASTER E QUATION M ODELS FOR C HEMICAL R EACTIONS OF I MPORTANCE IN C OMBUSTION journal, October 2003

Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface journal, October 2011

Rapid Association Reactions at low Pressure: Impact on the Formation of Hydrocarbons on Titan journal, December 2011

Towards a quantitative understanding of the role of non-Boltzmann reactant distributions in low temperature oxidation journal, January 2015

A Chemical Kinetics Network for Lightning and life in Planetary Atmospheres journal, May 2016

On the Theory of Unimolecular Reactions journal, November 1926

Laser Control of Chemical Reactions journal, March 1998

Discussion on “the radiation theory of chemical action” journal, January 1922

Interception of Excited Vibrational Quantum States by O2 in Atmospheric Association Reactions journal, August 2012

Transition-State Spectroscopy of Partial Wave Resonances in the F + HD Reaction journal, March 2010

The first limit of the hydrogen + oxygen reaction in potassium chloride-coated vessels journal, January 1956

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions journal, May 2013

Master Equation Analysis of Pressure-Dependent Atmospheric Reactions journal, December 2003

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

A quantitative explanation for the apparent anomalous temperature dependence of OH+HO2=H2O+O2 through multi-scale modeling journal, January 2013

CII.—The interaction of nitric oxide and hydrogen and the molecular statistics of termolecular gaseous reactions journal, January 1926

Predictive a priori pressure-dependent kinetics journal, December 2014

Shock Synthesis of Amino Acids in Simulated Primitive Environments journal, April 1970

Molecular Transitions and Chemical Reaction Rates: The stochastic model relates the rate of a chemical reaction to the underlying transition probabilities journal, June 1965

Morphology and burning rates of expanding spherical flames in H2/O2/inert mixtures up to 60 atmospheres journal, January 2000

Formation of NH3 and CH2NH in Titan's upper atmosphere journal, January 2010

On the Interpretation of Halogen Atom Recombination Rates 1 journal, October 1958

On the Chaperon Mechanism: Application to ClO + ClO (+N 2 ) → ClOOCl (+N 2 ) journal, September 2007

Master Equation Methods in Gas Phase Chemical Kinetics journal, September 2006

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Radiation and chemistry
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First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction
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An extended mechanism for chemical activation systems
journal, September 1991

An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures
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A VTST Study of the H + O ₃ and O + HO ₂ Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO ₃
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Do Vibrational Excitations of CHD3 Preferentially Promote Reactivity Toward the Chlorine Atom?
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Spectroscopic observation of resonances in the F + H2 reaction
journal, July 2015

Pressure dependent low temperature kinetics for CN + CH ₃ CN: competition between chemical reaction and van der Waals complex formation
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M ASTER E QUATION M ODELS FOR C HEMICAL R EACTIONS OF I MPORTANCE IN C OMBUSTION
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Rapid Association Reactions at low Pressure: Impact on the Formation of Hydrocarbons on Titan
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Towards a quantitative understanding of the role of non-Boltzmann reactant distributions in low temperature oxidation
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A Chemical Kinetics Network for Lightning and life in Planetary Atmospheres
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On the Theory of Unimolecular Reactions
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Discussion on “the radiation theory of chemical action”
journal, January 1922

Interception of Excited Vibrational Quantum States by O2 in Atmospheric Association Reactions
journal, August 2012

Transition-State Spectroscopy of Partial Wave Resonances in the F + HD Reaction
journal, March 2010

The first limit of the hydrogen + oxygen reaction in potassium chloride-coated vessels
journal, January 1956

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions
journal, May 2013

Master Equation Analysis of Pressure-Dependent Atmospheric Reactions
journal, December 2003

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

A quantitative explanation for the apparent anomalous temperature dependence of OH+HO2=H2O+O2 through multi-scale modeling
journal, January 2013

CII.—The interaction of nitric oxide and hydrogen and the molecular statistics of termolecular gaseous reactions
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journal, December 2014

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journal, April 1970

Molecular Transitions and Chemical Reaction Rates: The stochastic model relates the rate of a chemical reaction to the underlying transition probabilities
journal, June 1965

Morphology and burning rates of expanding spherical flames in H2/O2/inert mixtures up to 60 atmospheres
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