Oxygenated aromatics are common compounds derived from biomass. They have promising applications as replacements of aromatic hydrocarbons used in combustion fuels. Based on the yield sooting index (YSI), oxygenated aromatic compounds can form less soot than their hydrocarbon counterparts. For example, toluene, xylenes and ethylbenzene have YSI of 171, 200-222 and 216, respectively, while phenol, anisole and 2-ethylphenol have YSI of 72, 111 and 120, respectively. While this decrease in YSI is observed for many oxygenated aromatic fuels, several fuels such as benzyl alcohol (YSI=189) and 2-phenylethanol (YSI=207) have YSI more comparable to aromatic hydrocarbons. We seek to understand the underlying mechanisms leading to lower soot formation of oxygenated aromatic compounds to better design low emission fuels. Analysis of the structural isomers 1- and 2-phenylethanol (YSI of 142 and 207, respectively) indicates the location of the oxygen functionality is crucial for limiting soot formation. Maintaining the oxygen functionality closer to the aromatic ring makes loss of the oxygen more difficult allowing for it to hinder growth to soot precursors. Additionally, analysis of bond dissociation energies of oxygenated aromatics indicates that YSI is lower when fission of the weakest bond primarily produces phenoxy radicals. This varies from conventional aromatic compounds used in fuel, such as toluene, where the primary radical produced from fission of the weakest bond is benzyl radical. Comparing the stability and reactivity of phenoxy and benzyl radicals will give insight into how oxygen functionality affects soot formation. Our results from evaluating the role of oxygen functionality in soot formation using Density Functional Theory (DFT) calculations and flow reactor experiments will be presented. <br/>

Investigation of how the location of oxygen functionality and identity of primary radicals influences soot formation of oxygenated aromatics

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.