Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural

Smith, Audrey R.; Meloni, Giovanni

doi:10.1002/jms.3638

Title: Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural

Abstract

Absolute photoionization cross sections of the molecules 2‐ethylfuran, 2‐acetylfuran and furfural, including partial ionization cross sections for the dissociative ionized fragments, are measured for the first time. These measurements are important because they allow fuel quantification via photoionization mass spectrometry and the development of quantitative kinetic modeling for the complex combustion of potential fuels. The experiments are carried out using synchrotron photoionization mass spectrometry with an orthogonal time‐of‐flight spectrometer used for mass analysis at the Advanced Light Source of Lawrence Berkeley National Laboratory. The CBS‐QB3 calculations of adiabatic ionization energies and appearance energies agree well with the experimental results. Several bond dissociation energies are also derived and presented. Copyright © 2015 John Wiley & Sons, Ltd.

Authors:

Smith, Audrey R. ^[1]; Meloni, Giovanni ^[1]

Department of Chemistry University of San Francisco San Francisco CA 94117‐1080 USA

Publication Date:: Mon Sep 14 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1400929

Grant/Contract Number:: DE‐AC02‐05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Mass Spectrometry

Additional Journal Information:: Journal Name: Journal of Mass Spectrometry Journal Volume: 50 Journal Issue: 11; Journal ID: ISSN 1076-5174

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Smith, Audrey R., and Meloni, Giovanni. Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural.  United Kingdom: N. p., 2015. 
Web.  doi:10.1002/jms.3638.

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                    Smith, Audrey R., & Meloni, Giovanni. Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural.  United Kingdom.  https://doi.org/10.1002/jms.3638

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                    Smith, Audrey R., and Meloni, Giovanni. Mon .  
"Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural".  United Kingdom.  https://doi.org/10.1002/jms.3638.

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@article{osti_1400929,

  title        = {Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural},

  author       = {Smith, Audrey R. and Meloni, Giovanni},

  abstractNote = {Absolute photoionization cross sections of the molecules 2‐ethylfuran, 2‐acetylfuran and furfural, including partial ionization cross sections for the dissociative ionized fragments, are measured for the first time. These measurements are important because they allow fuel quantification via photoionization mass spectrometry and the development of quantitative kinetic modeling for the complex combustion of potential fuels. The experiments are carried out using synchrotron photoionization mass spectrometry with an orthogonal time‐of‐flight spectrometer used for mass analysis at the Advanced Light Source of Lawrence Berkeley National Laboratory. The CBS‐QB3 calculations of adiabatic ionization energies and appearance energies agree well with the experimental results. Several bond dissociation energies are also derived and presented. Copyright © 2015 John Wiley & Sons, Ltd.},

  doi          = {10.1002/jms.3638},

  journal      = {Journal of Mass Spectrometry},

  number       = 11,

  volume       = 50,

  place        = {United Kingdom},

  year         = {Mon Sep 14 00:00:00 EDT 2015},

  month        = {Mon Sep 14 00:00:00 EDT 2015}

}

Copy to clipboard

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https://doi.org/10.1002/jms.3638

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Works referenced in this record:

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Title: Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural

Abstract

Citation Formats

A comparison of sensitivities to substituent effects of five-membered heteroaromatic rings in gas phase ionization journal, January 1971

Furfural-A Promising Platform for Lignocellulosic Biofuels journal, December 2011

Comprehensive Handbook of Chemical Bond Energies book, March 2007

Photoionization cross sections of atomic ions journal, May 2002

Determination of absolute photoionization cross-sections of oxygenated hydrocarbons journal, June 2010

The photoelectron spectra and electronic structure of 2-carbonyl furans journal, May 1990

Products of the OH Radical-Initiated Reactions of Furan, 2- and 3-Methylfuran, and 2,3- and 2,5-Dimethylfuran in the Presence of NO journal, December 2013

Determination of absolute photoionization cross-sections of aromatics and aromatic derivatives journal, December 2009

Pyrolysis of furan in a microreactor journal, September 2013

A complete basis set model chemistry. V. Extensions to six or more heavy atoms journal, February 1996

Combustion characteristics and emissions of 2-methylfuran compared to 2,5-dimethylfuran, gasoline and ethanol in a DISI engine journal, January 2013

Analysis of the Impact of 2-Methylfuran on Mixture Formation and Combustion in a Direct-Injection Spark-Ignition Engine journal, December 2011

Laminar burning characteristics of 2-methylfuran and isooctane blend fuels journal, January 2014

Atmospheric degradation of alkylfurans with chlorine atoms: Product and mechanistic study journal, June 2009

A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation journal, January 2013

Heat of formation of hydroxymethyl and methanol D0(H-CH2OH) journal, November 1993

Identification of combustion intermediates in a low-pressure premixed laminar 2,5-dimethylfuran/oxygen/argon flame with tunable synchrotron photoionization journal, July 2009

Photoionization cross sections of atomic ions from merged-beam experiments journal, October 2006

Absolute photoionization cross-sections of selected furanic and lactonic potential biofuels journal, August 2013

A complete basis set model chemistry. VII. Use of the minimum population localization method journal, April 2000

Validation of Koopmans' theorem for density functional theory binding energies journal, January 2015

Reactivity Trends in Furan and Alkyl Furan Combustion journal, September 2014

Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts journal, November 2011

Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran journal, July 2013

Photoionization mass spectrometer for studies of flame chemistry with a synchrotron light source journal, September 2005

Bond Dissociation Energies of Organic Molecules journal, April 2003

Total absorption and photoionization cross sections of water vapor between 100 and 1000 Å journal, June 1986

Product and kinetic study of the oh-initiated gas-phase oxidation of Furan, 2-methylfuran and furanaldehydes at ≈ 300 K journal, October 1995

Atmospheric degradation of 3-methylfuran: kinetic and products study journal, January 2011

Evolved Gas Analysis Using Photoionization Mass Spectrometry journal, January 2006

Advances in conversion of hemicellulosic biomass to furfural and upgrading to biofuels journal, January 2012

Study of reaction processes of furan and some furan derivatives initiated by Cl atoms journal, March 2005

Synchrotron Photoionization Study of Mesitylene Oxidation Initiated by Reaction with Cl( 2 P) or O( 3 P) Radicals journal, April 2014

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies journal, February 1999

Isotope Effects in the Photoionization Yields and the Absorption Cross Sections for Acetylene, Propyne, and Propene journal, September 1970

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms journal, January 1934

An ab initio and density functional theory study on the mechanism for the reaction of OH with 2-ethylfuran journal, December 2008

Primary Combustion Intermediates in Lean and Rich Low-Pressure Premixed Laminar 2-Methylfuran/Oxygen/Argon Flames journal, October 2012

Novel Pathways to 2,5-Dimethylfuran via Biomass-Derived 5-(Chloromethyl)furfural journal, September 2014

Absolute photoionization cross-section of the propargyl radical journal, April 2012

What Do the Kohn−Sham Orbitals and Eigenvalues Mean? journal, April 1999

Photoionization cross sections for reaction intermediates in hydrocarbon combustion journal, December 2005

A comparison of sensitivities to substituent effects of five-membered heteroaromatic rings in gas phase ionization
journal, January 1971

Furfural-A Promising Platform for Lignocellulosic Biofuels
journal, December 2011

Comprehensive Handbook of Chemical Bond Energies
book, March 2007

Photoionization cross sections of atomic ions
journal, May 2002

Determination of absolute photoionization cross-sections of oxygenated hydrocarbons
journal, June 2010

The photoelectron spectra and electronic structure of 2-carbonyl furans
journal, May 1990

Products of the OH Radical-Initiated Reactions of Furan, 2- and 3-Methylfuran, and 2,3- and 2,5-Dimethylfuran in the Presence of NO
journal, December 2013

Determination of absolute photoionization cross-sections of aromatics and aromatic derivatives
journal, December 2009

Pyrolysis of furan in a microreactor
journal, September 2013

A complete basis set model chemistry. V. Extensions to six or more heavy atoms
journal, February 1996

Combustion characteristics and emissions of 2-methylfuran compared to 2,5-dimethylfuran, gasoline and ethanol in a DISI engine
journal, January 2013

Analysis of the Impact of 2-Methylfuran on Mixture Formation and Combustion in a Direct-Injection Spark-Ignition Engine
journal, December 2011

Laminar burning characteristics of 2-methylfuran and isooctane blend fuels
journal, January 2014

Atmospheric degradation of alkylfurans with chlorine atoms: Product and mechanistic study
journal, June 2009

A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation
journal, January 2013

Heat of formation of hydroxymethyl and methanol D0(H-CH2OH)
journal, November 1993

Identification of combustion intermediates in a low-pressure premixed laminar 2,5-dimethylfuran/oxygen/argon flame with tunable synchrotron photoionization
journal, July 2009

Photoionization cross sections of atomic ions from merged-beam experiments
journal, October 2006

Absolute photoionization cross-sections of selected furanic and lactonic potential biofuels
journal, August 2013

A complete basis set model chemistry. VII. Use of the minimum population localization method
journal, April 2000

Validation of Koopmans' theorem for density functional theory binding energies
journal, January 2015

Reactivity Trends in Furan and Alkyl Furan Combustion
journal, September 2014

Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts
journal, November 2011

Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
journal, July 2013

Photoionization mass spectrometer for studies of flame chemistry with a synchrotron light source
journal, September 2005

Bond Dissociation Energies of Organic Molecules
journal, April 2003

Total absorption and photoionization cross sections of water vapor between 100 and 1000 Å
journal, June 1986

Product and kinetic study of the oh-initiated gas-phase oxidation of Furan, 2-methylfuran and furanaldehydes at ≈ 300 K
journal, October 1995

Atmospheric degradation of 3-methylfuran: kinetic and products study
journal, January 2011

Evolved Gas Analysis Using Photoionization Mass Spectrometry
journal, January 2006

Advances in conversion of hemicellulosic biomass to furfural and upgrading to biofuels
journal, January 2012

Study of reaction processes of furan and some furan derivatives initiated by Cl atoms
journal, March 2005

Synchrotron Photoionization Study of Mesitylene Oxidation Initiated by Reaction with Cl( ² P) or O( ³ P) Radicals
journal, April 2014

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
journal, February 1999

Isotope Effects in the Photoionization Yields and the Absorption Cross Sections for Acetylene, Propyne, and Propene
journal, September 1970

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
journal, January 1934

An ab initio and density functional theory study on the mechanism for the reaction of OH with 2-ethylfuran
journal, December 2008

Primary Combustion Intermediates in Lean and Rich Low-Pressure Premixed Laminar 2-Methylfuran/Oxygen/Argon Flames
journal, October 2012

Novel Pathways to 2,5-Dimethylfuran via Biomass-Derived 5-(Chloromethyl)furfural
journal, September 2014

Absolute photoionization cross-section of the propargyl radical
journal, April 2012

What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
journal, April 1999

Photoionization cross sections for reaction intermediates in hydrocarbon combustion
journal, December 2005