An experimental and kinetic modelling study of n-butyl formate combustion

Vranckx, Stijn; Beeckmann, Joachim; Kopp, Wassja A.; Lee, Changyoul; Cai, Liming; Chakravarty, Harish Kumar; Olivier, H.; Leonhard, Kai; Pitsch, Heinz; Fernandes, Ravi X.

doi:10.1016/j.combustflame.2013.06.012

Cited by 11 publications

(27 citation statements)

References 30 publications

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“…This process is typically facilitated using a small alcohol such as methanol or ethanol, so long chain (C12 and larger) methyl, or ethyl esters respectively result from the conversion. Studies undertaken to date, within RCMs as well as other laboratory devices, have investigated much smaller ester molecules, such as C5 esters, as the low vapor pressures of these fuels and their tendency to stick to the walls of the equipment hampers the use of larger, lower volatility compounds.Vranckx et al[438] measured ignition delay times of stoichiometric mixtures of n-butyl formate. The same study also reported ignition delay measurements from a shock tube and laminar flame speed results.…”

mentioning

confidence: 99%

Advances in rapid compression machine studies of low- and intermediate-temperature autoignition phenomena

Goldsborough

Hochgreb

Vanhove

et al. 2017

Progress in Energy and Combustion Science

197

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Rapid compression machines (RCMs) are widely-used to acquire experimental insights into fuel autoignition and pollutant formation chemistry, especially at conditions relevant to current and future combustion technologies. RCM studies emphasize important experimental regimes, characterized by lowto intermediate-temperatures (600-1200 K) and moderate to high pressures (5-80 bar). At these conditions, which are directly relevant to modern combustion schemes including low temperature combustion (LTC) for internal combustion engines and dry low emissions (DLE) for gas turbine engines, combustion chemistry exhibits complex and experimentally challenging behaviors such as the chemistry attributed to cool flame behavior and the negative temperature coefficient regime. Challenges for studying this regime include that experimental observations can be more sensitive to coupled physicalchemical processes leading to phenomena such as mixed deflagrative/autoignitive combustion. Experimental strategies which leverage the strengths of RCMs have been developed in recent years to make RCMs particularly well suited for elucidating LTC and DLE chemistry, as well as convolved physicalchemical processes. Specifically, this work presents a review of experimental and computational efforts applying RCMs to study autoignition phenomena, and the insights gained through these efforts. A brief history of RCM development is presented towards the steady improvement in design, characterization, instrumentation and data analysis. Novel experimental approaches and measurement techniques, coordinated with computational methods are described which have expanded the utility of RCMs beyond empirical studies of explosion limits to increasingly detailed understanding of autoignition chemistry and the role of physical-chemical interactions. Fundamental insight into the autoignition chemistry of specific fuels is described, demonstrating the extent of knowledge of low-temperature chemistry derived from RCM studies, from simple hydrocarbons to multi-component blends and full-boiling range fuels. Emerging needs and further opportunities are suggested, including investigations of under-explored fuels and the implementation of increasingly higher fidelity diagnostics.

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mentioning

confidence: 99%

Advances in rapid compression machine studies of low- and intermediate-temperature autoignition phenomena

Goldsborough

Hochgreb

Vanhove

et al. 2017

Progress in Energy and Combustion Science

197

View full text Add to dashboard Cite

show abstract

“…For the lower temperatures, the ignition delay times calculated from the surrogate are shorter and the slope is flatter than the slope from the rapid compression machine (RCM) experiments. However, for ignition delay times greater than 50 ms, heat losses become an increasingly relevant issue also for RCMs with creviced pistons, 19 so the comparability of the RCM results at lower temperatures remains questionable. This example shows that by matching the specified fuel properties, the right balance of functional groups promoting chain branching and chain breaking was found, even if the surrogate composition does not exactly match the functional groups of the real fuel.…”

Section: Experimental and Numerical Setupmentioning

confidence: 99%

“…5,[8][9][10][11][12] By the use of detailed chemical reaction mechanisms, the RIF model inherently accounts for low-and high-temperature auto-ignition, heat release, and pollutant formation. However, despite the focused research on reaction chemistry within the TMFB group and elsewhere, [13][14][15][16][17][18][19][20] chemical reaction mechanisms of novel biofuels are not readily available. New fuel classes containing numerous isomers with partly very different chemical properties have to be considered.…”

Section: Introductionmentioning

confidence: 99%

Surrogate fuels for the simulation of diesel engine combustion of novel biofuels

Kerschgens

Cai

Pitsch

et al. 2014

International Journal of Engine Research

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Recently, several promising biomass-derived fuels for diesel engines have been identified, produced, and tested. Diesel engine experiments confirmed very low soot and low nitrogen oxide emissions. With regard to further improvements of the combustion system, it is desirable to complement the diesel engine experiments with numerical simulations. To date, this is hindered by the lack of suitable chemical reaction mechanisms for these novel fuels. Therefore, a surrogate approach is presented here and applied in computational fluid dynamics simulations. Combustion and pollutant formation is simulated using the representative interactive flamelet model. Ignition, combustion, and pollutant formation are described in a consistent manner by inclusion of detailed reaction chemistry. Different mixtures of n-heptane, toluene, ethanol, dimethylether, ethane, and phenol are employed to describe the combustion chemistry of the biofuels. The compositions of the surrogate fuels are compiled according to hydrogen/carbon ratio, oxygen content, cetane rating, and molecular properties of the experimental fuels. Spray, injection, and evaporation properties of the experimental fuels, as obtained from spray vessel experiments, are included in the computational fluid dynamics simulations. By systematic comparison of experimental and numerical results, the surrogate methodology is validated and an improved understanding of the limitations of the current surrogates is achieved. Thus, a methodology for the fast adoption of novel fuels for simulations is proposed that can be used regardless of the availability of specific chemical reaction mechanisms.

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“…5,6 The kinetics of small esters such as methyl and ethyl formate has already been studied experimentally in flow reactors, shock tubes, and spherical bombs. 7−9 Similarly, n-butyl formate (BF) oxidation was also investigated by Vranckx et al, 10 who measured ignition delay times and laminar burning velocities of BF/air mixtures under various conditions. They also proposed a detailed kinetic mechanism, mainly based on estimations, to represent their data.…”

Section: Introductionmentioning

confidence: 99%

A Chemical Kinetic Investigation on Butyl Formate Oxidation: Ab Initio Calculations and Experiments in a Jet-Stirred Reactor

et al. 2017

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Biofuels are expected to play a significant role in the quest for greener energy generation. In this perspective, esters produced from biomass are promising candidates. This work presents the first computational kinetic study on n-butyl formate (BF) oxidation under combustion conditions coupled to an experimental study in a jet-stirred reactor. Absolute rate constants for hydrogen abstraction reactions by the OH radical were calculated using the G3//MP2/aug-cc-pVDZ model chemistry, in conjunction with statistical rate theory (TST). Subsequently, the fate of the butyl formate radicals was also investigated by calculating absolute rate constants for combustion relevant decomposition channels such as β-scission and hydrogen transfer reactions. The derived rate expressions were used in the presently developed detailed kinetic mechanism, which was validated over experimental data obtained in a jet-stirred reactor at 10 atm and for three different mixtures (φ = 0.45, 0.9, and 1.8). Rate of production analyses were finally used to understand the oxidation kinetics of butyl formate over the temperature range of 500−1300 K and highlighted the importance of the unimolecular decomposition reactions of the fuel, producing formic acid and 1-butene.

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An experimental and kinetic modelling study of n-butyl formate combustion

Cited by 11 publications

References 30 publications

Advances in rapid compression machine studies of low- and intermediate-temperature autoignition phenomena

Advances in rapid compression machine studies of low- and intermediate-temperature autoignition phenomena

Surrogate fuels for the simulation of diesel engine combustion of novel biofuels

A Chemical Kinetic Investigation on Butyl Formate Oxidation: Ab Initio Calculations and Experiments in a Jet-Stirred Reactor

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