Literature DB >> 21597604

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models.

Frédérique Battin-Leclerc1, Edward Blurock, Roda Bounaceur, René Fournet, Pierre-Alexandre Glaude, Olivier Herbinet, Baptiste Sirjean, V Warth.   

Abstract

In the context of limiting the environmental impact of transportation, this critical review discusses new directions which are being followed in the development of more predictive and more accurate detailed chemical kinetic models for the combustion of fuels. In the first part, the performance of current models, especially in terms of the prediction of pollutant formation, is evaluated. In the next parts, recent methods and ways to improve these models are described. An emphasis is given on the development of detailed models based on elementary reactions, on the production of the related thermochemical and kinetic parameters, and on the experimental techniques available to produce the data necessary to evaluate model predictions under well defined conditions (212 references). This journal is © The Royal Society of Chemistry 2011

Entities:  

Year:  2011        PMID: 21597604      PMCID: PMC3586671          DOI: 10.1039/c0cs00207k

Source DB:  PubMed          Journal:  Chem Soc Rev        ISSN: 0306-0012            Impact factor:   54.564


  40 in total

1.  Ab initio methods for reactive potential surfaces.

Authors:  Lawrence B Harding; Stephen J Klippenstein; Ahren W Jasper
Journal:  Phys Chem Chem Phys       Date:  2007-06-06       Impact factor: 3.676

2.  Rate constant rules for the automated generation of gas-phase reaction mechanisms.

Authors:  Hans-Heinrich Carstensen; Anthony M Dean
Journal:  J Phys Chem A       Date:  2009-01-15       Impact factor: 2.781

Review 3.  Aldehyde sources, metabolism, molecular toxicity mechanisms, and possible effects on human health.

Authors:  Peter J O'Brien; Arno G Siraki; Nandita Shangari
Journal:  Crit Rev Toxicol       Date:  2005-08       Impact factor: 5.635

4.  Comprehensive two-dimensional gas chromatography coupled to a rapid-scanning quadrupole mass spectrometer: principles and applications.

Authors:  Mohamed Adahchour; Menno Brandt; Hans-Ulrich Baier; René J J Vreuls; A Max Batenburg; Udo A Th Brinkman
Journal:  J Chromatogr A       Date:  2005-03-04       Impact factor: 4.759

5.  An experimental and kinetic modeling study of the oxidation of the four isomers of butanol.

Authors:  Jeffrey T Moss; Andrew M Berkowitz; Matthew A Oehlschlaeger; Joffrey Biet; Valérie Warth; Pierre-Alexandre Glaude; Frédérique Battin-Leclerc
Journal:  J Phys Chem A       Date:  2008-10-02       Impact factor: 2.781

6.  Detailed mechanism generation. 2. Aldehydes, ketones, and olefins.

Authors:  Edward S Blurock
Journal:  J Chem Inf Comput Sci       Date:  2004 Jul-Aug

7.  Recent applications of synchrotron VUV photoionization mass spectrometry: insight into combustion chemistry.

Authors:  Yuyang Li; Fei Qi
Journal:  Acc Chem Res       Date:  2010-01-19       Impact factor: 22.384

8.  Emission of alcohols and carbonyl compounds from a spark ignition engine. Influence of fuel and air/fuel equivalence ratio.

Authors:  E Zervas; X Montagne; J Lahaye
Journal:  Environ Sci Technol       Date:  2002-06-01       Impact factor: 9.028

9.  Modeling of the oxidation of methyl esters-Validation for methyl hexanoate, methyl heptanoate, and methyl decanoate in a jet-stirred reactor.

Authors:  Pierre Alexandre Glaude; Olivier Herbinet; Sarah Bax; Joffrey Biet; Valérie Warth; Frédérique Battin-Leclerc
Journal:  Combust Flame       Date:  2010-11       Impact factor: 4.185

10.  A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame.

Authors:  Zhenyu Tian; William J Pitz; René Fournet; Pierre-Alexander Glaude; Frédérique Battin-Leclerc
Journal:  Proc Combust Inst       Date:  2011-01       Impact factor: 3.757

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  10 in total

1.  Detection of some stable species during the oxidation of methane by coupling a jet-stirred reactor (JSR) to cw-CRDS.

Authors:  Chiheb Bahrini; Olivier Herbinet; Pierre-Alexandre Glaude; Coralie Schoemaecker; Christa Fittschen; Frédérique Battin-Leclerc
Journal:  Chem Phys Lett       Date:  2012-05-01       Impact factor: 2.328

2.  Quantification of hydrogen peroxide during the low-temperature oxidation of alkanes.

Authors:  Chiheb Bahrini; Olivier Herbinet; Pierre-Alexandre Glaude; Coralie Schoemaecker; Christa Fittschen; Frédérique Battin-Leclerc
Journal:  J Am Chem Soc       Date:  2012-07-12       Impact factor: 15.419

3.  Quantification of OH and HO2 radicals during the low-temperature oxidation of hydrocarbons by Fluorescence Assay by Gas Expansion technique.

Authors:  Marion Blocquet; Coralie Schoemaecker; Damien Amedro; Olivier Herbinet; Frédérique Battin-Leclerc; Christa Fittschen
Journal:  Proc Natl Acad Sci U S A       Date:  2013-11-25       Impact factor: 11.205

4.  Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.

Authors:  Maximilien Cord; Baptiste Sirjean; René Fournet; Alison Tomlin; Manuel Ruiz-Lopez; Frédérique Battin-Leclerc
Journal:  J Phys Chem A       Date:  2012-02-08       Impact factor: 2.781

5.  Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations.

Authors:  Kristof M Bal; Erik C Neyts
Journal:  Chem Sci       Date:  2016-05-05       Impact factor: 9.825

6.  A Hierarchical Theoretical Study of the Hydrogen Abstraction Reactions of H2/C1-C4 Molecules by the Methyl Peroxy Radical and Implications for Kinetic Modeling.

Authors:  Shenying Xu; Jinhu Liang; Shutong Cao; Ruining He; Guoliang Yin; Quan-De Wang
Journal:  ACS Omega       Date:  2022-03-01

7.  Shock tube and chemical kinetic modeling study of the oxidation of 2,5-dimethylfuran.

Authors:  Baptiste Sirjean; René Fournet; Pierre-Alexandre Glaude; Frédérique Battin-Leclerc; Weijing Wang; Matthew A Oehlschlaeger
Journal:  J Phys Chem A       Date:  2013-01-31       Impact factor: 2.781

8.  Study of the low temperature oxidation of propane.

Authors:  Maximilien Cord; Benoit Husson; Juan Carlos Lizardo Huerta; Olivier Herbinet; Pierre-Alexandre Glaude; René Fournet; Baptiste Sirjean; Frédérique Battin-Leclerc; Manuel Ruiz-Lopez; Zhandong Wang; Mingfeng Xie; Zhanjun Cheng; Fei Qi
Journal:  J Phys Chem A       Date:  2012-12-07       Impact factor: 2.781

9.  Diagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method.

Authors:  James Oreluk; Zhenyuan Liu; Arun Hegde; Wenyu Li; Andrew Packard; Michael Frenklach; Dmitry Zubarev
Journal:  Sci Rep       Date:  2018-09-05       Impact factor: 4.379

10.  Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography - Part I: Furan.

Authors:  Dong Liu; Casimir Togbé; Luc-Sy Tran; Daniel Felsmann; Patrick Oßwald; Patrick Nau; Julia Koppmann; Alexander Lackner; Pierre-Alexandre Glaude; Baptiste Sirjean; René Fournet; Frédérique Battin-Leclerc; Katharina Kohse-Höinghaus
Journal:  Combust Flame       Date:  2014-03-01       Impact factor: 4.185

  10 in total

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