Oxidation of linear and branched ethers: A comparative flow reactor study of OME2 and trimethoxymethane

Gaiser, Nina; Bierkandt, Thomas; Oßwald, Patrick; Zinsmeister, Julia; Hemberger, Patrick; Shaqiri, S.; Aigner, Manfred; Kasper, Tina; Köhler, Markus

doi:10.1016/j.proci.2022.08.112

Cited by 5 publications

(1 citation statement)

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“…Further recent work addresses individual OME compounds including OME 2 , − OME 3 , and comparative studies on the complete or part of the series of OME 0 to OME 5 . ,,− Beyond global parameters (such as overall reactivity, ignition delay times and laminar burning velocities), thermochemical values, species profiles, , and emission characteristics for the OME fuel family are being reported, providing important input for further consistent mechanism development and modeling activities. The example in Figure shows the behavior of DME (OME 0 ), OME 1 , and OME 2 regarding exhaust emissions of CO and NO x for three equivalence ratios .…”

Section: Fuels For a Carbon-reduced Perspectivementioning

confidence: 99%

Combustion, Chemistry, and Carbon Neutrality

Kohse‐Höinghaus

2023

Chem. Rev.

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Combustion is a reactive oxidation process that releases energy bound in chemical compounds used as fuels�energy that is needed for power generation, transportation, heating, and industrial purposes. Because of greenhouse gas and local pollutant emissions associated with fossil fuels, combustion science and applications are challenged to abandon conventional pathways and to adapt toward the demand of future carbon neutrality. For the design of efficient, low-emission processes, understanding the details of the relevant chemical transformations is essential. Comprehensive knowledge gained from decades of fossil-fuel combustion research includes general principles for establishing and validating reaction mechanisms and process models, relying on both theory and experiments with a suite of analytic monitoring and sensing techniques. Such knowledge can be advantageously applied and extended to configure, analyze, and control new systems using different, nonfossil, potentially zero-carbon fuels. Understanding the impact of combustion and its links with chemistry needs some background. The introduction therefore combines information on exemplary cultural and technological achievements using combustion and on nature and effects of combustion emissions. Subsequently, the methodology of combustion chemistry research is described. A major part is devoted to fuels, followed by a discussion of selected combustion applications, illustrating the chemical information needed for the future.

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Section: Fuels For a Carbon-reduced Perspectivementioning

confidence: 99%

Combustion, Chemistry, and Carbon Neutrality

Kohse‐Höinghaus

2023

Chem. Rev.

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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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