Petroleum derivatives have long served in the production of fuels, chemicals, and energy. However, the rising demand for energy and the harmful effects of soot formation from fossil fuel combustion has led to an increase in finding alternatives. In this regard, Lignin from lignocellulosic biomass has become an attractive renewable fuel candidate since it is rich with oxygenated aromatic compounds (OACs) which have been measured to have significantly lower sooting tendencies than corresponding non-oxygenated aromatics via the yield sooting index (YSI). Oxygenated substituted phenolics are particularly attractive since previous studies have shown how positional effects of hydroxy groups further reduce the YSI. However, further investigations are necessary to elucidate the structural effects of methoxy-containing OACs on their YSI, enabling their utilization as potential fuel candidates. We chose <i>m</i>-guaiacol and guaiacol as our target compounds since these are common intermediates in lignin deconstruction. In this study, we performed soot precursor formation kinetic studies of <i>m</i>-guaiacol and guaiacol using a plug flow reactor experiment and density functional theory (DFT) calculations. Stability and reactivity of the radical species can alter soot precursor formation during the combustion reaction. The resulting analysis combines experimental products and intermediates distribution and computational kinetic mechanisms to propose how we can suggest new rationally designed fuel candidates which produce less soot.

Mechanistic insights into the sooting tendency of oxygenated groups within phenolic biofuels

ACS Spring 2022

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