Experimental and kinetic modeling study of tetralin: A naphtheno-aromatic fuel for gasoline, jet and diesel surrogates

Issayev, Gani; Djebbi, Khalil; Kukkadapu, Goutham; Mehl, Marco; Wagnon, Scott W.; Pitz, William J.; Farooq, Aamir

doi:10.1016/j.proci.2020.07.059

Cited by 10 publications

(5 citation statements)

References 21 publications

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“…The thermochemistry for the C 5 H 5 CH 3 and C 6 H 7 isomers was computed from the calculated partition functions and fitted to NASA polynomials using the AutoMech suite of codes. , The 0 K formation enthalpies were computed using as reference values the experimentally available formation enthalpies of C 5 H 5 CH 3 -5, fulvene, and H 2 . Literature estimates, such as those from the LLNL mechanism, are in fair agreement with the present results, showing maximum discrepancies of 0.5 and 1.5 kcal/mol at 300 and 2500 K, respectively.…”

Section: Methodssupporting

confidence: 90%

Investigation of Methylcyclopentadiene Reactivity: Abstraction Reactions and Methylcyclopentadienyl Radical Unimolecular Decomposition

et al. 2023

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Understanding the reactivities of methylcyclopentadiene and the methylcyclopentadienyl radical is important in order to improve our comprehension of the chemical kinetics leading to the formation, decomposition, and growth of the first aromatic ring, as it has been shown that five-membered-ring species are important intermediates in the reaction kinetics of aromatic species. In this work, the rate constants of some key H-abstraction reactions from methylcyclopentadiene to produce the methylcyclopentadienyl radical and the formation of fulvene and benzene from the latter are theoretically determined. Rate constants are evaluated using the ab initio transition state theory-based master equation approach, determining structures and Hessians of all stationary points at the ωB97X-D/aug-cc-pVTZ level, energies at the CCSD(T) level extrapolated to the complete basis set limit, RRKM rate constants using conventional and variational transition state theory, and phenomenological rate constants through the solution of the one-dimensional master equation. Variational corrections are determined in both internal and Cartesian coordinates, and it is found that the choice of the coordinate system can impact the accuracy of the calculated rate constants by up to a factor of 4 for H-abstraction reactions and 2 for the unimolecular decomposition of the methylcyclopentadienyl radical. The calculated rate constants are in good agreement with the available literature data. Prompt dissociation of methylcyclopentadienyl radicals accessed following H-abstraction from methylcyclopentadiene was also investigated, and the corresponding rate constants were determined; the results show that prompt dissociation plays a key role under combustion conditions. Finally, lumping of theoretically derived rate constants to account for methylcyclopentadiene ⇄ methylcyclopentadienyl tautomerism allowed the derivation of a simplified set of rate constants suitable to be inserted into kinetic mechanisms.

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Section: Methodssupporting

confidence: 90%

Investigation of Methylcyclopentadiene Reactivity: Abstraction Reactions and Methylcyclopentadienyl Radical Unimolecular Decomposition

et al. 2023

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“…Diesel fuel is a component of drilling fluids; thus, we hypothesize that most of the naphtheno-aromatics are likely derived from drilling fluids. This makes perfect sense given that tetralin serves as a representative compound of the naphtheno-aromatics found in diesel. , …”

Section: Resultsmentioning

confidence: 99%

“…Among these compounds, decahydronaphthalene is a typical component of polycyclic alkanes in diesel fuel and thus might be sourced from the oil This makes perfect sense given that tetralin serves as a representative compound of the naphthenoaromatics found in diesel. 32,33 Candidate PMT/vPvM Substances in Shale Gas Drilling Fluids. A total number of 371 compounds were screened from shale gas drilling fluids.…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

Identifying Candidate Persistent, Mobile, and Toxic (PMT) and Very Persistent and Very Mobile (vPvM) Substances in Shale Gas Drilling Fluids by Combining Nontarget Analysis and Machine Learning Model

Wang,

Han,

Jin

2024

Environ. Sci. Technol. Lett.

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Shale gas extraction has raised environmental concerns on regional water resources. Horizontal drilling is a process in which drilling fluids containing complex organic and inorganic chemicals are intensively applied. Accidental spill and improper disposal of drilling fluids and related wastes might pose risks to surrounding groundwater environment. Given regional ground water quality, persistent, mobile, and toxic (PMT) and very persistent and very mobile (vPvM) substances should be of particular attention. However, recent research rarely focused on chemical compositions of drilling fluids, and the harmful PMT/ vPvM substances in drilling fluids remain unknown. In this study, we utilized a nontarget screening strategy to detect and identify the organic compounds in drilling fluids collected in southwest China. Specifically, a total number of 371 compounds were detected in drilling fluids, and the main fraction of the compounds was alicyclic compounds. Later, an original machine learning model developed by us was applied to identify the candidate PMT/vPvM substances among the detected organic compounds. Our study identified 29 candidate PMT/vPvM substances, thus providing a list of prioritized substances for early warning and risk assessment of regional groundwater contamination.

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“…Two mechanisms (the multicomponent FGX and MFG kinetic models) were built and assembled based on the LLNL surrogate mechanisms of Mehl et al and Issayev et al, which in turn were built hierarchically on the AramcoMech 2.0 mechanism . The FGX multicomponent surrogate mechanism from Mehl et al has been assembled using literature kinetic mechanisms of C 5 H 12 isomers, cyclopentane, 1-hexene, nC 6 H 14 , C 7 H 16 isomers ( n -, 2-metylhexane), iso -octane, and C 7 –C 9 methylated aromatics. − The mechanism has been validated against speciation data, ignition delays, and LFS for pure components in earlier studies.…”

Section: Kinetic Model Developmentmentioning

confidence: 99%

“…The 3-MP sub-mechanism has been adopted from the mechanism of Zhang et al . while the tetralin sub-mechanism is from the recent paper of Issayev et al The MFG mechanism consists of 1963 species and 8451 reactions. The breakdown of the number of species and reactions from different sub-mechanisms is shown in Table .…”

Section: Kinetic Model Developmentmentioning

confidence: 99%

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

et al. 2021

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Surrogate mixtures are routinely used for understanding gasoline fuel combustion in engine simulations. The general trend in surrogate formulation has been to increase the number of fuel components in a mixture to better emulate real fuel properties. Recently, a new surrogate design strategy based on functional group analysis of real gasolines was proposed using a minimal number of species [minimalist functional group (MFG)approach]. MFG surrogates (having just one or two components) could experimentally capture the ignition delay time (IDT), threshold sooting index, and smoke point of different gasoline fuels with hundreds of components. However, other combustion characteristics were not explored, and kinetic modeling of MFG surrogates was not reported. These aspects are addressed in this paper, where the combustion behavior of MFG surrogates for various gasolines was assessed by simulating IDT, jet-stirred reactor oxidation, and premixed laminar flame speeds using chemical kinetic modeling. MFG simulations were compared with experimental data of the real gasolines as well as with the more complex multicomponent (five to nine species) surrogates. This study reveals that binary MFG surrogate mixtures are capable of accurately simulating the combustion behavior of more complex gasoline fuels with hundreds of components.

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Experimental and kinetic modeling study of tetralin: A naphtheno-aromatic fuel for gasoline, jet and diesel surrogates

Cited by 10 publications

References 21 publications

Investigation of Methylcyclopentadiene Reactivity: Abstraction Reactions and Methylcyclopentadienyl Radical Unimolecular Decomposition

Investigation of Methylcyclopentadiene Reactivity: Abstraction Reactions and Methylcyclopentadienyl Radical Unimolecular Decomposition

Identifying Candidate Persistent, Mobile, and Toxic (PMT) and Very Persistent and Very Mobile (vPvM) Substances in Shale Gas Drilling Fluids by Combining Nontarget Analysis and Machine Learning Model

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

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