A comprehensive chemical kinetic combustion model for the four butanol isomers

Sarathy, S. Mani; Vranckx, Stijn; Yasunaga, Kōjirō; Mehl, Marco; Oßwald, Patrick; Metcalfe, Wayne K.; Westbrook, Charles K.; Pitz, William J.; Kohse‐Höinghaus, Katharina; Fernandes, Ravi X.; Curran, Henry J.

doi:10.1016/j.combustflame.2011.12.017

Cited by 470 publications

(673 citation statements)

References 126 publications

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“…This difference may result partly from the addition of some reaction pathways of furan, see Section 4, as well as from the use of different reaction bases for the C 0 -C 2 species. Tian et al [19] used the reaction base which was developed in LRGP (Nancy), while the model of Sirjean et al [23] used here involves more recent work, especially the contribution of Curran et al to the mechanism detailed in [39]. While it is not easy to quantify a potential overall improvement -for some species, the prediction of the Tian et al mechanism [19] is better, for others, the present one shows a better match to the experimental data -a significant progress lies in the comprehensive approach used here to model experiments for all three furanic fuels with the same mechanism.…”

Section: Comparison Between Experimental and Simulated Resultsmentioning

confidence: 99%

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

Liu¹,

Togbé²,

Tran³

et al. 2014

Combustion and Flame

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154

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Fuels of the furan family, i.e. furan itself, 2-methylfuran (MF), and 2,5-dimethylfuran (DMF) are being proposed as alternatives to hydrocarbon fuels and are potentially accessible from cellulosic biomass. While some experiments and modeling results are becoming available for each of these fuels, a comprehensive experimental and modeling analysis of the three fuels under the same conditions, simulated using the same chemical reaction model, has -to the best of our knowledge -not been attempted before. The present series of three papers, detailing the results obtained in flat flames for each of the three fuels separately, reports experimental data and explores their combustion chemistry using kinetic modeling. The first part of this series focuses on the chemistry of low-pressure furan flames. Two laminar premixed low-pressure (20 and 40 mbar) flat argondiluted (50%) flames of furan were studied at two equivalence ratios (φ=1.0 and 1.7) using an analytical combination of high-resolution electron-ionization molecular-beam mass spectrometry (EI-MBMS) in Bielefeld and gas chromatography (GC) in Nancy. The time-of-flight MBMS with its high mass resolution enables the detection of both stable and reactive species, while the gas chromatograph permits the separation of isomers. Mole fractions of reactants, products, and stable and radical intermediates were measured as a function of the distance to the burner. A single kinetic model was used to predict the flame structure of the three fuels: furan (in this paper), 2-methylfuran (in Part II), and 2,5-dimethylfuran (in Part III). A refined sub-mechanism for furan combustion, based on the work of Tian et al. [Combustion and Flame 158 (2011) 756-773] was developed which was then compared to the present experimental results. Overall, the agreement is encouraging. The main reaction pathways involved in furan combustion were delineated computing the rates of formation and consumption of all species. It is seen that the predominant furan consumption pathway is initiated by H-addition on the carbon atom neighboring the O-atom with acetylene as one of the dominant products.

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Section: Comparison Between Experimental and Simulated Resultsmentioning

confidence: 99%

“…The C 0 -C 2 sub-mechanism is based on a previous one of Curran and co-workers in its recent version given in [39], with several significant updates based on recent experimental and kinetic data. For species larger than C 2 , the reaction base developed in Nancy [40][41][42] was used.…”

Section: Kinetic Modelingmentioning

confidence: 99%

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

Liu¹,

Togbé²,

Tran³

et al. 2014

Combustion and Flame

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118

154

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“…[161] Af urther focus of research were n-butanols and isobutanols. [162][163][164][165] Ad etailed overview of these investigations and ac omprehensive list of models for these and some other fuels is given by Tr an et al [166] Thed evelopment of chemical mechanisms for such prototypical biofuels-supported by experiments and quantum chemical simulations-has already led to quite ag ood understanding of biofuel combustion, [162] and especially of the influence of the different oxygenated structural groups.Itwas found, for example,that one of the main effects of oxygen in ah ydrocarbon molecule is that it weakens the C À Hb ond at the carbon atoms adjacent to the oxygen. [163] This knowledge has led to the formulation of reaction classes and associated rate rules for alcohols,a ldehydes,a nd carbonylic species, which permit the further development of mechanisms for such compounds.…”

Section: Mechanism Developmentmentioning

confidence: 99%

“…[162][163][164][165] Ad etailed overview of these investigations and ac omprehensive list of models for these and some other fuels is given by Tr an et al [166] Thed evelopment of chemical mechanisms for such prototypical biofuels-supported by experiments and quantum chemical simulations-has already led to quite ag ood understanding of biofuel combustion, [162] and especially of the influence of the different oxygenated structural groups.Itwas found, for example,that one of the main effects of oxygen in ah ydrocarbon molecule is that it weakens the C À Hb ond at the carbon atoms adjacent to the oxygen. [163] This knowledge has led to the formulation of reaction classes and associated rate rules for alcohols,a ldehydes,a nd carbonylic species, which permit the further development of mechanisms for such compounds. [167,168] Quite recently,c hemical mechanisms have also been developed for fuels from second-generation processes and beyond, including larger alcohols, [164,165] ethers, [169] and ketones, [170,171] and as ubstantial amount of work has been devoted to the furans [172][173][174][175][176][177][178] and tetrahydrofurans,w hich are in the focus of the present Review.…”

Section: Mechanism Developmentmentioning

confidence: 99%

Advanced Biofuels and Beyond: Chemistry Solutions for Propulsion and Production

et al. 2017

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Sustainably produced biofuels, especially when they are derived from lignocellulosic biomass, are being discussed intensively for future ground transportation. Traditionally, research activities focus on the synthesis process, while leaving their combustion properties to be evaluated by a different community. This Review adopts an integrative view of engine combustion and fuel synthesis, focusing on chemical aspects as the common denominator. It will be demonstrated that a fundamental understanding of the combustion process can be instrumental to derive design criteria for the molecular structure of fuel candidates, which can then be targets for the analysis of synthetic pathways and the development of catalytic production routes. With such an integrative approach to fuel design, it will be possible to improve systematically the entire system, spanning biomass feedstock, conversion process, fuel, engine, and pollutants with a view to improve the carbon footprint, increase efficiency, and reduce emissions.

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“…Therefore, higher alcohol fuels, such as C 4 and C 5 alcohols, have been studied as next-generation biofuels, and extensive combustion chemistry studies on butanol isomers have been conducted over the last several years. [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] The physical and chemical properties 1 of several alcohol fuels are presented in Table 1.…”

Section: Introductionmentioning

confidence: 99%

Combustion Characteristics of C₅ Alcohols and a Skeletal Mechanism for Homogeneous Charge Compression Ignition Combustion Simulation

Park

Chung

et al. 2015

Energy Fuels

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KEYWORDS2-methylbutanol, iso-pentanol, ignition delay, intermediate temperature heat release, skeletal mechanism, HCCI engine combustion 2 ABSTRACT C 5 alcohols are considered alternative fuels because they emit less greenhouse gases and fewer harmful pollutants. In this study, the combustion characteristics of 2-methylbutanol (2-methyl-1-butanol) and iso-pentanol (3-methyl-1-butanol) and their mixtures with primary reference fuels (PRFs) were studied using a detailed chemical kinetic model obtained from merging previously published mechanisms. Ignition delay times of the C 5 alcohol/air mixtures were compared with PRFs at 20 and 40 atm. Reaction path analyses were conducted at intermediate and high temperatures to identify the most influential reactions controlling ignition of C 5 alcohols. The direct relation graph with expert knowledge methodology was used to eliminate unimportant species and reactions in the detailed mechanism, and the resulting skeletal mechanism was tested at various homogeneous charge compression ignition (HCCI) engine combustion conditions. These simulations were used to investigate the heat release characteristics of the methylsubstituted C 5 alcohols, and the results show relatively strong reactions at intermediate temperatures prior to hot ignition. C 5 alcohol blending in PRF75 in HCCI combustion leads to a significant decrease of low temperature heat release (LTHR) and a delay the main combustion.The heat release features demonstrated by C 5 alcohols can be used to improve the design and operation of advanced engine technologies.3

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A comprehensive chemical kinetic combustion model for the four butanol isomers

Cited by 470 publications

References 126 publications

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

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

Advanced Biofuels and Beyond: Chemistry Solutions for Propulsion and Production

Combustion Characteristics of C₅ Alcohols and a Skeletal Mechanism for Homogeneous Charge Compression Ignition Combustion Simulation

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A comprehensive chemical kinetic combustion model for the four butanol isomers

Cited by 470 publications

References 126 publications

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

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

Advanced Biofuels and Beyond: Chemistry Solutions for Propulsion and Production

Combustion Characteristics of C5 Alcohols and a Skeletal Mechanism for Homogeneous Charge Compression Ignition Combustion Simulation

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Product

Resources

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Combustion Characteristics of C₅ Alcohols and a Skeletal Mechanism for Homogeneous Charge Compression Ignition Combustion Simulation