Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

Osborn, David L.

doi:10.1146/annurev-physchem-040215-112151

Title: Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

Abstract

Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low temperature combustion and the oxidation of volatile organic compounds in earth’s atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization make characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, while master equation methods enable a holistic treatment of both sequential and well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.

Authors:

Osborn, David L. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Publication Date:: Wed Mar 15 00:00:00 EDT 2017

Research Org.:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1343063

Report Number(s):: SAND-2016-10085J
Journal ID: ISSN 0066-426X; 648118; TRN: US1700608

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Annual Review of Physical Chemistry

Additional Journal Information:: Journal Volume: 68; Journal Issue: 1; Journal ID: ISSN 0066-426X

Publisher:: Annual Reviews

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; reaction intermediates; multiplexed experiments; master equation kinetics; nonequilibrium reactions; reaction sequences

Citation Formats


                    Osborn, David L. Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry.  United States: N. p., 2017. 
Web.  doi:10.1146/annurev-physchem-040215-112151.

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                    Osborn, David L. Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry.  United States.  https://doi.org/10.1146/annurev-physchem-040215-112151

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                    Osborn, David L. Wed .  
"Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry".  United States.  https://doi.org/10.1146/annurev-physchem-040215-112151.  https://www.osti.gov/servlets/purl/1343063.

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@article{osti_1343063,

  title        = {Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry},

  author       = {Osborn, David L.},

  abstractNote = {Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low temperature combustion and the oxidation of volatile organic compounds in earth’s atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization make characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, while master equation methods enable a holistic treatment of both sequential and well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.},

  doi          = {10.1146/annurev-physchem-040215-112151},

  journal      = {Annual Review of Physical Chemistry},

  number       = 1,

  volume       = 68,

  place        = {United States},

  year         = {Wed Mar 15 00:00:00 EDT 2017},

  month        = {Wed Mar 15 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

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Li, Yuanyuan; Cao, Zexing
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DOI: 10.1039/c9cp05937g

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Similar Records

Title: Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

Abstract

Citation Formats

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