Pathway exploration in low-temperature oxidation of a new-generation bio-hybrid fuel 1,3-dioxane

Huang, Can; Zhao, Yuqing; Roy, Indu Sekhar; Chen, Bingjie; Hansen, Nils; Pitsch, Heinz; Leonhard, Kai

doi:10.1016/j.proci.2022.09.057

Cited by 5 publications

(4 citation statements)

References 19 publications

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“…Kinetic models for 1,3-dioxane have not been available until the joint effort by Hellmuth et al involving our research group . In the course of studying this molecule, – we therefore decided to select oxidation of 1,3-dioxane for an a priori application of our PESmapping algorithm to verify the effectiveness and reliability of our approach. This involved the application of on-the-fly generated CVs using the preoptimized and integrated CV templates.…”

Section: Results and Discussionmentioning

confidence: 99%

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Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

Kopp,

Huang,

Zhao

et al. 2023

J. Phys. Chem. A

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Section: Results and Discussionmentioning

confidence: 99%

“…The efficiency and performance of the generalized CV parameters were evaluated. To validate their effectiveness and flexibility, the updated CTY was then applied to 1,3-dioxane, a recently proposed bio- and e-fuel candidate. – …”

Section: Introductionmentioning

confidence: 99%

Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

Kopp,

Huang,

Zhao

et al. 2023

J. Phys. Chem. A

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“…On the pollutant side, soot volume fraction ( f v ) and speciation data were measured in 1,3-dioxane substituted ethylene (C 2 H 4 ) counterflow diffusion flames to provide information on soot and polycyclic aromatic hydrocarbons (PAH) as soot precursors. On the numerical side, kinetic models for both fuels (1,3-dioxane proposed in this work based on theoretical calculations , and 1,3-dioxolane from Wildenberg et al) were employed to interpret the experimental results and perform reaction pathway analyses to explain the differences in their combustion chemistry and impact on PAH and soot formation. The enhanced understanding of these two new-generation bio-hybrid fuels may support their application in computational fluid-dynamics-driven advanced engine design.…”

Section: Introductionmentioning

confidence: 99%

“…The following files are available free of charge: The Supporting Information is available free of charge at https://pubs.acs.org/ doi/ 10…”

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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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A quantum chemical computation and model investigation for autoignition kinetic of a long chain oxygenate: Tri-propylene glycol methyl ether

Bao

Zhang

Bie

et al. 2023

Fuel

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Pathway exploration in low-temperature oxidation of a new-generation bio-hybrid fuel 1,3-dioxane

Cited by 5 publications

References 19 publications

Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

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

A quantum chemical computation and model investigation for autoignition kinetic of a long chain oxygenate: Tri-propylene glycol methyl ether

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