Exploring the combustion chemistry of anisole in laminar counterflow diffusion-flames under oxy-fuel conditions

Chen, Bingjie; Hellmuth, Maximillian; Faller, Sebastian; May, Laurenz; Liu, Peng; Cai, Liming; Roberts, William L.; Pitsch, Heinz

doi:10.1016/j.combustflame.2021.111929

Cited by 9 publications

(10 citation statements)

References 51 publications

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“…Different models were developed for the pyrolysis and combustion of anisole in the literature, such as the Roy and Askari model in 2022, Chen et al model in 2022, Mergulhão et al model in 2021, Büttgen et al model in 2020, CRECK model in 2020, Yuan et al model in 2019, Wagnon et al model in 2018, and Nowakowska et al model in 2014 . Some of these models include oxygenated aromatics. ,,, In Figure , the species highlighted in bold fonts and bonds were the ones that are considered in the models in the literature. 11 one-ring and 8 two-ring oxygenated aromatics have been considered in the literature models. ,,, However, only 1 out of 13 three-ring species is considered in these models (Figure ).…”

Section: Results and Discussionmentioning

confidence: 99%

“…Although some OPAHs have been experimentally identified in anisole combustion in the literature studies, it is worth mentioning that the species analyzed so far are rather limited to mainly benzofuran and dibenzofuran. 22,27,30,31,33,37 Among these studies, there are only two in flame conditions. 27,33 Recently, Chen et al 37 investigated anisole oxidation in a jet-stirred reactor coupled to a molecular beam mass spectrometer and reported about 40 signals corresponding to the mass of OPAHs (inferring the overall chemical formulas of OPAHs).…”

Section: Introductionmentioning

confidence: 99%

“…22,27,30,31,33,37 Among these studies, there are only two in flame conditions. 27,33 Recently, Chen et al 37 investigated anisole oxidation in a jet-stirred reactor coupled to a molecular beam mass spectrometer and reported about 40 signals corresponding to the mass of OPAHs (inferring the overall chemical formulas of OPAHs). This study of Chen et al 37 can be considered as an important contribution to the ongoing advancement in the investigation of OPAH kinetics from anisole oxidation.…”

Section: Introductionmentioning

confidence: 99%

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Experimental Detection of Oxygenated Aromatics in an Anisole-Blended Flame

Sood,

Gosselin,

Seifali Abbas-Abadi

et al. 2024

Energy Fuels

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Anisole serves as a pivotal constituent in the model for ligninderived biofuels. Despite considerable interest in these biofuels, their combustion processes have the potential to increase the formation of aromatic compounds, particularly oxygenated aromatics. These oxygen-containing aromatics, known for their increased toxicity compared to conventional aromatics, can significantly impact the characteristics of soot particles and exhaust gas emissions. Recent research efforts have delved into the formation of oxygenated aromatics during combustion. However, our understanding of the kinetics governing the production of these aromatics remains limited, primarily due to a scarcity of experimental data for their identification. This study addresses this gap by investigating a fuel-rich hydrocarbon flame enriched with 10% anisole at an equivalence ratio of 1.90 and atmospheric pressure. Chemical products sampled from the flame underwent analysis using one-dimensional (1D) and two-dimensional (2D) gas chromatography−mass spectrometry setups. The results facilitated the separation and identification of over 100 aromatic species, encompassing approximately 80 oxygenated variants with diverse functional groups, such as alcohols, ethers, carbonyls (aldehydes, ketones), and esters. The molecular weights of these species ranged from 94 (phenol) to 224 (9-fluorenyl acetate). Surprisingly, only a fraction of the identified species have been considered in the existing literature models. Notably, alcohol and ether functional groups emerged as the most prevalent among the detected aromatics, hinting at their crucial roles in the reaction mechanisms involving anisole. The dominant reaction paths are identified and discussed in detail, offering valuable insights for future enhancements of kinetic models pertaining to "lignin-based biofuel and oxygenated aromatics".

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Section: Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Experimental Detection of Oxygenated Aromatics in an Anisole-Blended Flame

Sood,

Gosselin,

Seifali Abbas-Abadi

et al. 2024

Energy Fuels

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“…The setup and methodology of gas chromatography–mass spectrometry (GC-MS) sampling and analysis are described in more detail elsewhere. , Gaseous samples were extracted from the flame via a ceramic sampling capillary (KYOCERA Fineceramics Solutions GmbH). The inner/outer diameter of 200/500 μm allow for high spatial resolution and minimize flame perturbation.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

A Comparative Study on the Combustion Chemistry of Two Bio-hybrid Fuels: 1,3-Dioxane and 1,3-Dioxolane

et al. 2022

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Bio-hybrid fuels are a promising solution to accomplish a carbon-neutral and low-emission future for the transportation sector. Two potential candidates are the heterocyclic acetals 1,3-dioxane (C 4 H 8 O 2 ) and 1,3-dioxolane (C 3 H 6 O 2 ), which can be produced from the combination of biobased feedstocks, carbon dioxide, and renewable electricity. In this work, comprehensive experimental and numerical investigations of 1,3-dioxane and 1,3-dioxolane were performed to support their application in internal combustion engines. Ignition delay times and laminar flame speeds were measured to reveal the combustion chemistry on the macroscale, while speciation measurements in a jet-stirred reactor and ethylene-based counterflow diffusion flames provided insights into combustion chemistry and pollutant formation on the microscale. Comparing the experimental and numerical data using either available or proposed kinetic models revealed that the combustion chemistry and pollutant formation differ substantially between 1,3-dioxane and 1,3-dioxolane, although their molecular structures are similar. For example, 1,3-dioxane showed higher reactivity in the low-temperature regime (500−800 K), while 1,3-dioxolane addition to ethylene increased polycyclic aromatic hydrocarbons and soot formation in high-temperature (>800 K) counterflow diffusion flames. Reaction pathway analyses were performed to examine and explain the differences between these two bio-hybrid fuels, which originate from the chemical bond dissociation energies in their molecular structures.

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“…radical, cyclopentadiene, benzene, phenol, and benzaldehyde were the intermediates produced in the highest amounts, with mole fractions of the order of 10 −3 -10 −2 ; phenoxy radical was measured with mole fractions up to 10 -4 . Time-offlight molecular-beam MS and GC were used by Chen et al to investigate a laminar counterflow diffusion-flame of anisole under oxy-fuel conditions [126]. Forty stable species, including naphthalene and dibenzofuran, were reported.…”

Section: Anisolementioning

confidence: 99%