Major concern exists surrounding the formation of soot particle emissions from combustion processes due to severe human and environmental health effects. Soot is an assembly of polycyclic aromatic hydrocarbons (PAHs) that can grow to sizes ranging from 1 to 100 nm. Significant research has been devoted to studying the inception and growth of PAHs to soot particles and recently, growth via resonantly stabilized radicals (RSRs) has become the focus of understanding soot formation. The primary contributor to soot formation in fuels are aromatic compounds. Recent yield sooting index (YSI) measurements have identified an interesting trend between the YSI of aromatic hydrocarbons and oxygenated aromatics. Incorporation of oxygen functionality can significantly reduce the YSI compared to aromatic hydrocarbons as shown in Figure 1.<br/><br/>We have studied the sooting tendencies of aromatic compounds and identified the primary RSRs produced by the fission of the weakest bond using BDE-db (Bond Dissociation Energy database) tool. The YSI of aromatic compounds is larger when the weakest bond leads to benzyl and substituted benzyl radicals while the YSI is considerably lower when phenoxy and substituted phenoxy radicals are produced (Figure 1). The stability and reactivity of these RSRs are hypothesized to be the dominate driving force leading to increased or decreased formation of soot precursors. We have applied density functional theory (DFT) calculations and flow reactor experiments to examine how the stability and reactivity of the benzyl and phenoxy radicals alter soot precursor formation during the combustion reaction. Modification of the stability and reactivity will be corroborated with experimental YSI to gain insight into how the radicals influence soot formation and how new fuel compounds can be rationally designed to produce less soot.

Investigation of soot precursor formation of oxygenated aromatics and the dependence on benzyl and phenoxy radicals

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.