Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Abstract

As a consequence a detailed in-house reaction model, which was already extensively validated against global combustion characteristics, has been tested against the measured speciation data. The model succeeds in reproducing all the measured species and is in good agreement with the measurements. This study identifies the major paths during the oxidation of all three fuels studied and provides valuable database and insight into the product spectrum and prediction of soot precursors.

Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism

“…67 Due to the change in temperature, Reynolds numbers vary from 113-161, which assures the plug flow approximation; also, the residence time of gas ranges from 1.2-1.8 s. 66 The experimental and numerical methods have been shown to give valid targets for development of kinetic mechanisms. [67][68][69][70] A brief summary of the experimental conditions may be found in Table 1; the original publication gives more details. 3 For the present study, the full dataset was reanalyzed with respect to soot precursors and aromatic species.…”

Predicting the soot emission tendency of real fuels – A relative assessment based on an empirical formula

“…The formation of soot in flames is described by formation, growth, and oxidation of polycyclic aromatic hydrocarbons (commonly known as PAHs) that are dependent on the temperature and on the combustion intermediates forming them [53,54]. The formation of PAHs is initiated by the emergence of aromatic rings from smaller hydrocarbon intermediates such as C 2 H 2 , C 2 H 4 , C 3 H 3 [53,54], the routes are function of temperature [55]. It has been observed that soot levels in flames are proportional to benzene concentrations but not to acetylene levels [40].…”

Experimental Investigation of Soot Oxidation under Well-Controlled Conditions in a High-Temperature Flow Reactor

“…Soot oxidation is investigated under well-controlled conditions in a high-temperature flow reactor, which was also used for mass spectrometric studies of the chemical gas-phase kinetics of single compounds (Kathrotia et al, 2018;Oßwald et al, 2017) and technical fuels (Köhler et al, 2018). The new soot oxidation experiment consists of five key elements: (1) A flat-flame McKenna burner as the soot source, (2) a Dekati diluter to sample flame gases and soot particles directly from the flame, (3) the high-temperature flow reactor for soot oxidation at well-controlled conditions, (4) a particle sizer to measure the particle size distribution (PSD) before (reactor inlet) and after (reactor outlet) passing a distinct temperature profile in the reactor, and (5) a molecular-beam mass spectrometer to quantify both small molecular species originated from the sampled flame and oxidation products.…”

“…The procedure described by Oßwald and Köhler (2015) compensates thermal inertia and systematic deviations of the oven temperature reading. The resulting profiles can be directly used as input for a zero-dimensional flow reactor simulation (Kathrotia et al, 2018) and respective results may be compared to the experimental value at the respective temperature.…”