A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 2

Lokachari, Nitin; Kukkadapu, Goutham; Etz, Brian D.; Fioroni, Gina M.; Kim, Seonah; Steglich, Mathias; Bodi, Andras; Hemberger, Patrick; Thomas, Anna; Song, Hwasup; Vanhove, Guillaume; Zhang, Kuiwen; Dayma, Guillaume; Lailliau, Maxence; Serinyel, Zeynep; Konnov, Alexander A.; Dagaut, Philippe; Pitz, William J.; Curran, Henry J.

doi:10.1016/j.combustflame.2022.112547

Combustion and Flame

2023

DOI: 10.1016/j.combustflame.2022.112547

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A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 2

Nitin Lokachari

Goutham Kukkadapu

Brian D. Etz

et al.

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Cited by 3 publications

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The Unimolecular Decomposition Mechanism of Trimethyl Phosphate

Kanayama,

Nakamura,

Maruta

et al. 2024

Chemistry A European J

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Trimethyl phosphate (TMP), an organophosphorus compound (OPC), is a promising fire‐retardant candidate for lithium‐ion battery (LIB) electrolytes to mitigate fire spread. This study aims to understand the mechanism of TMP unimolecular thermal decomposition to support the integration of a TMP chemical kinetic model into a LIB electrolyte surrogate model. Reactive intermediates and products of TMP thermal decomposition were experimentally detected using vacuum ultraviolet (VUV) synchrotron radiation and double imaging photoelectron photoion coincidence (i2PEPICO) spectroscopy. Phosphorus‐containing intermediates such as PO, HPO and HPO2 were identified. Sampling effects could successfully be obviated thanks to photoion imaging, which also showed evidence for isomerization reactions upon wall collisions in the ionization chamber. Quantum chemical calculations performed for the unimolecular decomposition of TMP revealed for the first time that isomerization channels via hydrogen and methyl transfer (barrier heights of 65.9 and 72.6 kcal/mol, respectively) are the lowest‐energy primary steps of TMP decomposition followed by CH3OH/CH3/CH2O or dimethyl ether (DME) production, respectively. We found an analogous DME production channel in the unimolecular decomposition of dimethyl methylphosphonate (DMMP), another important OPC fire‐retardant additive with a similar molecular structure to TMP, which are not included in currently available chemical kinetic models.

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The Unimolecular Decomposition Mechanism of Trimethyl Phosphate

Kanayama,

Nakamura,

Maruta

et al. 2024

Chemistry A European J

View full text Add to dashboard Cite

show abstract

A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1

Lokachari

Kukkadapu

Song

et al. 2023

Combustion and Flame

Self Cite

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Isomeric effects on the reactivity of branched alkenes: An experimental and kinetic modeling study of methylbutenes

Song

Kang

Fioroni

et al. 2023

Combustion and Flame

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A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 2

Cited by 3 publications

References 61 publications

The Unimolecular Decomposition Mechanism of Trimethyl Phosphate

The Unimolecular Decomposition Mechanism of Trimethyl Phosphate

A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1

Isomeric effects on the reactivity of branched alkenes: An experimental and kinetic modeling study of methylbutenes

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